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 2024.09.23 00:10:02 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 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 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 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 2.78 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 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80 31 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 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 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 19 2.77 21 2.77 36 2.77 28 2.77 38 2.77 18 2.77 30 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 25 2.77 44 2.77 29 2.77 24 2.77 19 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 18 2.77 28 2.77 22 2.77 17 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 21 2.77 20 2.77 23 2.77 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 22 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 22 2.77 35 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 31 2.77 29 2.77 18 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.78 25 2.78 23 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 37 2.77 17 2.77 28 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.77 33 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 23 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 31 2.77 43 2.78 39 2.78 27 2.79 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78 43 2.78 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 39 2.77 46 2.77 24 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 35 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 30 2.77 42 2.77 21 2.77 31 2.77 48 2.78 52 2.79 56 2.80 50 2.81 38 0.578 0.829 0.158- 37 2.77 21 2.77 41 2.77 17 2.77 19 2.77 40 2.77 45 2.77 39 2.77 36 2.77 64 2.81 61 2.81 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 38 2.77 21 2.77 33 2.78 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.82 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 49 2.77 33 2.77 44 2.77 41 2.78 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78 34 2.78 49 2.79 42 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 29 2.77 35 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78 23 2.78 63 2.80 57 2.80 59 2.80 47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77 43 2.78 34 2.79 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 37 2.78 52 2.79 54 2.80 59 2.81 49 0.411 0.412 0.234- 33 2.72 66 2.75 42 2.77 52 2.79 50 2.79 43 2.79 51 2.79 53 2.80 60 2.82 62 2.84 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81 33 2.81 51 0.158 0.414 0.237- 58 2.75 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80 62 2.80 51 2.81 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.913 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81 40 2.82 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 36 2.81 44 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.83 62 0.412 0.668 0.234- 66 2.37 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.541 0.399 0.319- 69 0.97 66 1.54 66 0.447 0.554 0.306- 69 0.99 65 1.54 62 2.37 49 2.75 67 0.253 0.495 0.324- 70 0.97 68 1.54 68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73 69 0.445 0.467 0.312- 65 0.97 66 0.99 70 0.155 0.522 0.323- 67 0.97 68 0.98 71 0.590 0.403 0.387- 72 0.331 0.532 0.404- 73 0.466 0.406 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661117600 0.663265630 0.000657150 0.411285550 0.913203660 0.000405430 0.411374920 0.663333740 0.000632450 0.161106880 0.913347830 0.000617070 0.911275700 0.413093320 0.000751210 0.911579920 0.162971280 0.000973600 0.661441680 0.413104530 0.000703050 0.161500480 0.163348860 0.000859450 0.911095390 0.913207070 0.000717070 0.910901520 0.663227610 0.000526720 0.661224630 0.913031650 0.000621620 0.161062650 0.663310080 0.000435850 0.661453450 0.162743980 0.000830300 0.411493220 0.412904930 0.000537210 0.411243340 0.163014490 0.000964590 0.161327990 0.412884150 0.000805690 0.744741100 0.746135790 0.079715060 0.745121060 0.496051950 0.079663850 0.495016270 0.746388380 0.079612920 0.994925500 0.496085000 0.079630410 0.495050000 0.996044460 0.079810280 0.245629070 0.246691130 0.080432870 0.245035090 0.996775320 0.079508900 0.995769680 0.246348060 0.079991980 0.495322140 0.495790890 0.079372350 0.244742710 0.746321140 0.079186170 0.245200770 0.495904450 0.079338860 0.994640390 0.746062100 0.079372960 0.745107620 0.245946690 0.079714530 0.744560250 0.996241550 0.079909060 0.494838300 0.246241290 0.079917520 0.994777440 0.996480900 0.079848410 0.328905010 0.329818100 0.158118920 0.078006770 0.579261380 0.156661580 0.079023420 0.329285120 0.158026390 0.828329940 0.578744120 0.157353420 0.578066550 0.079206570 0.157853000 0.578337190 0.829316830 0.157611340 0.328352830 0.079571670 0.157788560 0.828043340 0.830066510 0.157288740 0.579390090 0.578970770 0.156973370 0.579860010 0.328318740 0.156963070 0.328718680 0.580190380 0.156105490 0.830345250 0.327828230 0.157221680 0.327023680 0.831752020 0.156617080 0.078547730 0.079939800 0.157797430 0.077486270 0.831056190 0.156816380 0.828629100 0.079411760 0.157742120 0.411039780 0.412494090 0.234437820 0.411794950 0.160871910 0.237264000 0.158351780 0.414002500 0.236738600 0.662502740 0.161406100 0.236701660 0.160339400 0.666094940 0.233854510 0.911304780 0.912977910 0.237005410 0.909551970 0.664070080 0.235621020 0.661575830 0.912511500 0.237052910 0.161668840 0.162200380 0.237317000 0.911541960 0.412408210 0.237003690 0.912310530 0.161977900 0.237173220 0.665418210 0.412011680 0.235080700 0.411683330 0.913711610 0.236968020 0.412404660 0.667553850 0.234152630 0.161459530 0.913857220 0.236829410 0.662215510 0.662893060 0.236974230 0.540602830 0.399162890 0.318641810 0.446865100 0.553650810 0.305984890 0.253131870 0.495234160 0.324162260 0.106044810 0.624098730 0.322260690 0.444713200 0.467047720 0.311567440 0.155069170 0.522061330 0.323310390 0.589885910 0.403038420 0.386815510 0.331028360 0.532402300 0.404143550 0.465630920 0.406340010 0.405716880 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 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) 0.66111760 0.66326563 0.00065715 0.41128555 0.91320366 0.00040543 0.41137492 0.66333374 0.00063245 0.16110688 0.91334783 0.00061707 0.91127570 0.41309332 0.00075121 0.91157992 0.16297128 0.00097360 0.66144168 0.41310453 0.00070305 0.16150048 0.16334886 0.00085945 0.91109539 0.91320707 0.00071707 0.91090152 0.66322761 0.00052672 0.66122463 0.91303165 0.00062162 0.16106265 0.66331008 0.00043585 0.66145345 0.16274398 0.00083030 0.41149322 0.41290493 0.00053721 0.41124334 0.16301449 0.00096459 0.16132799 0.41288415 0.00080569 0.74474110 0.74613579 0.07971506 0.74512106 0.49605195 0.07966385 0.49501627 0.74638838 0.07961292 0.99492550 0.49608500 0.07963041 0.49505000 0.99604446 0.07981028 0.24562907 0.24669113 0.08043287 0.24503509 0.99677532 0.07950890 0.99576968 0.24634806 0.07999198 0.49532214 0.49579089 0.07937235 0.24474271 0.74632114 0.07918617 0.24520077 0.49590445 0.07933886 0.99464039 0.74606210 0.07937296 0.74510762 0.24594669 0.07971453 0.74456025 0.99624155 0.07990906 0.49483830 0.24624129 0.07991752 0.99477744 0.99648090 0.07984841 0.32890501 0.32981810 0.15811892 0.07800677 0.57926138 0.15666158 0.07902342 0.32928512 0.15802639 0.82832994 0.57874412 0.15735342 0.57806655 0.07920657 0.15785300 0.57833719 0.82931683 0.15761134 0.32835283 0.07957167 0.15778856 0.82804334 0.83006651 0.15728874 0.57939009 0.57897077 0.15697337 0.57986001 0.32831874 0.15696307 0.32871868 0.58019038 0.15610549 0.83034525 0.32782823 0.15722168 0.32702368 0.83175202 0.15661708 0.07854773 0.07993980 0.15779743 0.07748627 0.83105619 0.15681638 0.82862910 0.07941176 0.15774212 0.41103978 0.41249409 0.23443782 0.41179495 0.16087191 0.23726400 0.15835178 0.41400250 0.23673860 0.66250274 0.16140610 0.23670166 0.16033940 0.66609494 0.23385451 0.91130478 0.91297791 0.23700541 0.90955197 0.66407008 0.23562102 0.66157583 0.91251150 0.23705291 0.16166884 0.16220038 0.23731700 0.91154196 0.41240821 0.23700369 0.91231053 0.16197790 0.23717322 0.66541821 0.41201168 0.23508070 0.41168333 0.91371161 0.23696802 0.41240466 0.66755385 0.23415263 0.16145953 0.91385722 0.23682941 0.66221551 0.66289306 0.23697423 0.54060283 0.39916289 0.31864181 0.44686510 0.55365081 0.30598489 0.25313187 0.49523416 0.32416226 0.10604481 0.62409873 0.32226069 0.44471320 0.46704772 0.31156744 0.15506917 0.52206133 0.32331039 0.58988591 0.40303842 0.38681551 0.33102836 0.53240230 0.40414355 0.46563092 0.40634001 0.40571688 position of ions in cartesian coordinates (Angst): 11.00652369 6.36836920 0.01909179 9.62217974 8.76815833 0.01177872 8.23802932 6.36902316 0.01837420 6.84927322 8.76954258 0.01792737 12.39318381 3.96633061 0.02182446 11.01001779 1.56477470 0.02828543 9.62336133 3.96643825 0.02042530 2.69605569 1.56840005 0.02496910 15.16353999 8.76819107 0.02083261 13.77564209 6.36800415 0.01530249 12.39227561 8.76650677 0.01805956 5.46271124 6.36879598 0.01266249 8.23563079 1.56259227 0.02412222 6.85110146 3.96452178 0.01560725 5.46307606 1.56518959 0.02802367 4.07742956 3.96432226 0.02340724 12.39303555 7.16405007 2.31591472 11.01092102 4.76286093 2.31442695 9.62576173 7.16647532 2.31294731 13.78066089 4.76317826 2.31345544 11.01009154 9.56355730 2.31868109 4.09078455 2.36861390 2.33676883 8.24225290 9.57057468 2.30992528 12.40561614 2.36531990 2.32395992 8.23997838 4.76035436 2.30595817 6.85063124 7.16582971 2.30054919 5.46753746 4.76144471 2.30498520 15.16323531 7.16334253 2.30597589 9.62432616 2.36146614 2.31589932 13.77747910 9.56544966 2.32155089 6.85124852 2.36429475 2.32179667 16.55293871 9.56774779 2.31978886 5.47486666 3.16676055 4.59373592 4.07595934 5.56179932 4.55139668 2.70150010 3.16164312 4.59104770 12.39184935 5.55683283 4.57149630 6.84804322 0.76050478 4.58601030 11.00924205 7.96271586 4.57898950 4.08151628 0.76401030 4.58413817 13.78186479 7.96991394 4.56961719 9.63313473 5.55900902 4.56045493 8.24886784 3.15236439 4.56015569 6.86072690 5.57071915 4.53524093 11.02325335 3.14765474 4.56766894 8.23645383 7.98609743 4.55010385 1.31399301 0.76754491 4.58439586 5.46600040 7.97941639 4.55589399 9.62714244 0.76247492 4.58278897 6.84379675 3.96057709 6.81098401 5.45731442 1.54461753 6.89309135 4.05063214 3.97506014 6.87782721 8.23984769 1.54974657 6.87675402 5.47013037 6.39553492 6.79403744 15.16459114 8.76599078 6.88557869 13.76534995 6.37609315 6.84535882 12.39328590 8.76151253 6.88695868 2.69155574 1.55737288 6.89463113 12.39233793 3.95975251 6.88552872 11.01261124 1.55523673 6.89045397 9.66139056 3.95594521 6.82966122 9.62940568 8.77303543 6.88449242 8.27283991 6.40954270 6.80269855 6.85600679 8.77443351 6.88046546 11.01663078 6.36479195 6.88467283 8.20634840 3.83257708 9.25731297 8.02348360 5.31589849 8.88959892 5.55175305 4.75500889 9.41769535 4.63536785 5.99230677 9.36245016 7.51954585 4.48437576 9.05178546 4.61325683 5.01259095 9.39294648 8.77422875 3.86978812 11.23792335 6.62142329 5.11188015 11.74134470 7.41492839 3.90148846 11.78705373 -------------------------------------------------------------------------------------------------------- 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 4637 (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) : 0.4223817E+04 (-0.2538527E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.818047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742013 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403162.31907373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67320673 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00313024 eigenvalues EBANDS = 2466.11629070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.81741344 eV energy without entropy = 4223.82054368 energy(sigma->0) = 4223.81845685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4328078E+04 (-0.3924886E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.818047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742013 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403162.31907373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67320673 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00348055 eigenvalues EBANDS = -1861.96817480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.26044127 eV energy without entropy = -104.26392182 energy(sigma->0) = -104.26160145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3228859E+03 (-0.3014872E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.818047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742013 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403162.31907373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67320673 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01185004 eigenvalues EBANDS = -2184.86246906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14636605 eV energy without entropy = -427.15821609 energy(sigma->0) = -427.15031606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8486182E+01 (-0.8388658E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.818047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742013 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403162.31907373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67320673 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01336483 eigenvalues EBANDS = -2193.35016560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.63254780 eV energy without entropy = -435.64591262 energy(sigma->0) = -435.63700274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2884454E+00 (-0.2876670E+00) number of electron 674.0000009 magnetization 69.8757039 augmentation part 188.3572254 magnetization 53.6002741 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.818047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99446E+01 rms(broyden)= 0.99442E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742013 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403162.31907373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67320673 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01344530 eigenvalues EBANDS = -2193.63869151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.92099324 eV energy without entropy = -435.93443854 energy(sigma->0) = -435.92547501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4723919E+02 (-0.1113516E+02) number of electron 674.0000009 magnetization 67.1494912 augmentation part 199.3153842 magnetization 50.3314804 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.803139 electrons x Angstroem Tr[quadrupol] -14383.403117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018870 eV added-field ion interaction 9.132127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72692E+01 rms(broyden)= 0.72686E+01 rms(prec ) = 0.77832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76552713 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402321.20303372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07318641 PAW double counting = 52069.91165689 -50361.88693689 entropy T*S EENTRO = 0.01435416 eigenvalues EBANDS = -2911.19733035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68180022 eV energy without entropy = -388.69615438 energy(sigma->0) = -388.68658494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11303 total energy-change (2. order) :-0.4026890E+03 (-0.4278048E+02) number of electron 674.0000008 magnetization 65.6051052 augmentation part 181.7388719 magnetization 47.4714532 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.322233 electrons x Angstroem Tr[quadrupol] -14390.978582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.169335 eV added-field ion interaction -317.107387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14791E+02 rms(broyden)= 0.14791E+02 rms(prec ) = 0.19896E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6055 1.0611 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1035.37554846 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403125.64635070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05024261 PAW double counting = 55992.43135398 -54317.48050998 entropy T*S EENTRO = -0.00743549 eigenvalues EBANDS = -2140.93441533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.37079029 eV energy without entropy = -791.36335480 energy(sigma->0) = -791.36831179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.2935741E+03 (-0.1145206E+02) number of electron 674.0000009 magnetization 62.7903940 augmentation part 195.9737865 magnetization 50.6197606 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.463786 electrons x Angstroem Tr[quadrupol] -14398.762429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.177584 eV added-field ion interaction 108.875379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91218E+01 rms(broyden)= 0.91214E+01 rms(prec ) = 0.10279E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.3952 0.3258 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1462.35006549 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402855.60523442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09212954 PAW double counting = 57941.00839938 -56290.58375586 entropy T*S EENTRO = -0.01702121 eigenvalues EBANDS = -2519.88207965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.79672058 eV energy without entropy = -497.77969937 energy(sigma->0) = -497.79104684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.7982802E+02 (-0.6617148E+01) number of electron 674.0000009 magnetization 60.3416555 augmentation part 200.6644009 magnetization 49.0342012 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.224942 electrons x Angstroem Tr[quadrupol] -14375.772672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction -7.926847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57051E+01 rms(broyden)= 0.57049E+01 rms(prec ) = 0.75487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.6823 0.6454 0.3802 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72394401 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402229.25635343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.82647367 PAW double counting = 60690.54749260 -59069.80560726 entropy T*S EENTRO = -0.01887392 eigenvalues EBANDS = -2924.82655611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96870430 eV energy without entropy = -417.94983037 energy(sigma->0) = -417.96241299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) : 0.2019344E+02 (-0.4114432E+01) number of electron 674.0000009 magnetization 58.5497004 augmentation part 199.7583236 magnetization 44.1662890 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.547758 electrons x Angstroem Tr[quadrupol] -14404.336901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189895 eV added-field ion interaction -89.781551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43762E+01 rms(broyden)= 0.43757E+01 rms(prec ) = 0.63856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 1.8095 0.6019 0.6019 0.3499 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.68082498 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402937.09609999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09008336 PAW double counting = 61145.73518939 -59517.55797320 entropy T*S EENTRO = -0.01939028 eigenvalues EBANDS = -2123.44867415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.77526373 eV energy without entropy = -397.75587345 energy(sigma->0) = -397.76880030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) : 0.7001272E+01 (-0.2553474E+01) number of electron 674.0000009 magnetization 56.8518752 augmentation part 199.2577916 magnetization 40.6427866 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.901796 electrons x Angstroem Tr[quadrupol] -14418.152631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023791 eV added-field ion interaction -42.541222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46532E+01 rms(broyden)= 0.46529E+01 rms(prec ) = 0.58488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 2.1047 0.7085 0.4433 0.4433 0.1269 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.08725742 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403191.97303389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.32501165 PAW double counting = 61586.93657124 -59959.95889797 entropy T*S EENTRO = -0.01082739 eigenvalues EBANDS = -1911.02084858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.77399137 eV energy without entropy = -390.76316398 energy(sigma->0) = -390.77038224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9989 total energy-change (2. order) : 0.1582651E+02 (-0.7868557E+00) number of electron 674.0000009 magnetization 55.8415013 augmentation part 200.3429985 magnetization 39.4459049 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.232873 electrons x Angstroem Tr[quadrupol] -14410.910785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction -10.985542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30656E+01 rms(broyden)= 0.30649E+01 rms(prec ) = 0.39157E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 2.0789 0.5857 0.5857 0.4091 0.4091 0.1260 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.66514227 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -403007.96811375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.69396909 PAW double counting = 62296.52834042 -60678.53040012 entropy T*S EENTRO = 0.00267049 eigenvalues EBANDS = -2101.17986245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.94747790 eV energy without entropy = -374.95014839 energy(sigma->0) = -374.94836807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.3839305E+00 (-0.3543195E+00) number of electron 674.0000009 magnetization 55.2104937 augmentation part 200.7974512 magnetization 39.4030697 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.050857 electrons x Angstroem Tr[quadrupol] -14405.411051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.943926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24643E+01 rms(broyden)= 0.24642E+01 rms(prec ) = 0.31505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5971 2.0837 0.4794 0.4794 0.5323 0.4522 0.4013 0.1262 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59612106 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402873.76540882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43611612 PAW double counting = 62212.05221698 -60594.26343829 entropy T*S EENTRO = -0.00192800 eigenvalues EBANDS = -2245.45800264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56354745 eV energy without entropy = -374.56161945 energy(sigma->0) = -374.56290478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) : 0.1720084E+01 (-0.1350726E+00) number of electron 674.0000009 magnetization 53.8474873 augmentation part 200.9267229 magnetization 37.9420051 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.115383 electrons x Angstroem Tr[quadrupol] -14402.319495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction 5.098821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16417E+01 rms(broyden)= 0.16416E+01 rms(prec ) = 0.20000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 2.1097 0.6790 0.6790 0.5342 0.4676 0.4676 0.1262 0.2439 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75070288 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402809.04613448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.12445796 PAW double counting = 62202.07504137 -60584.30612821 entropy T*S EENTRO = -0.01267933 eigenvalues EBANDS = -2310.26949997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.84346364 eV energy without entropy = -372.83078431 energy(sigma->0) = -372.83923719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.3011862E+01 (-0.1407443E+00) number of electron 674.0000009 magnetization 52.1365083 augmentation part 201.0486982 magnetization 36.5795415 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.253451 electrons x Angstroem Tr[quadrupol] -14396.438521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001879 eV added-field ion interaction 8.175268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11807E+01 rms(broyden)= 0.11807E+01 rms(prec ) = 0.12300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 2.1039 0.8743 0.8743 0.5435 0.5435 0.3559 0.3559 0.1262 0.2498 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82565954 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402696.93129852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.87030972 PAW double counting = 62249.80478994 -60632.50125546 entropy T*S EENTRO = -0.00869532 eigenvalues EBANDS = -2424.75561217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85532613 eV energy without entropy = -375.84663081 energy(sigma->0) = -375.85242769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.4889603E+01 (-0.1043841E+00) number of electron 674.0000009 magnetization 49.1808561 augmentation part 201.0943324 magnetization 33.6398614 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.398823 electrons x Angstroem Tr[quadrupol] -14393.668821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004653 eV added-field ion interaction 24.763718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12236E+01 rms(broyden)= 0.12236E+01 rms(prec ) = 0.14359E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 2.0119 1.1158 1.1158 0.6346 0.6346 0.3909 0.3909 0.1262 0.3236 0.2591 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.41133517 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402635.82664829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.76027906 PAW double counting = 62234.17698096 -60616.06717508 entropy T*S EENTRO = -0.00757766 eigenvalues EBANDS = -2505.03289912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.74492882 eV energy without entropy = -380.73735116 energy(sigma->0) = -380.74240293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.6363677E+01 (-0.2180517E+00) number of electron 674.0000009 magnetization 46.6271186 augmentation part 200.7385472 magnetization 31.9821579 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.550871 electrons x Angstroem Tr[quadrupol] -14393.328295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008878 eV added-field ion interaction 39.135406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10774E+01 rms(broyden)= 0.10773E+01 rms(prec ) = 0.11987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 1.7556 1.7556 0.9861 0.6732 0.6732 0.6138 0.3770 0.3770 0.1262 0.2629 0.2323 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.77879913 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402635.78375073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10222435 PAW double counting = 62142.41278344 -60521.49192550 entropy T*S EENTRO = -0.00020951 eigenvalues EBANDS = -2524.96730357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.10860626 eV energy without entropy = -387.10839674 energy(sigma->0) = -387.10853642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.3647872E+01 (-0.1180890E+00) number of electron 674.0000009 magnetization 44.7557598 augmentation part 200.5428295 magnetization 30.5041811 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.686026 electrons x Angstroem Tr[quadrupol] -14393.111490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013768 eV added-field ion interaction 48.737165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71873E+00 rms(broyden)= 0.71871E+00 rms(prec ) = 0.75731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 1.9500 1.9500 0.8078 0.8078 0.6625 0.6625 0.3927 0.3927 0.1262 0.3317 0.2437 0.2437 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.37566766 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402638.44500728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.70166057 PAW double counting = 62110.17473157 -60487.95160504 entropy T*S EENTRO = -0.00837997 eigenvalues EBANDS = -2534.44432191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.75647826 eV energy without entropy = -390.74809830 energy(sigma->0) = -390.75368494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.2955018E+01 (-0.4208776E-01) number of electron 674.0000009 magnetization 42.4154841 augmentation part 200.5249144 magnetization 28.6894506 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.728580 electrons x Angstroem Tr[quadrupol] -14392.356522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015529 eV added-field ion interaction 51.760382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69237E+00 rms(broyden)= 0.69237E+00 rms(prec ) = 0.77000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 2.0817 2.0817 0.6985 0.6985 0.7771 0.7771 0.5661 0.4276 0.4276 0.1262 0.3071 0.2554 0.2250 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.39712356 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402624.82731896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.48120413 PAW double counting = 62123.80947189 -60501.72402962 entropy T*S EENTRO = -0.01181099 eigenvalues EBANDS = -2551.67691216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.71149601 eV energy without entropy = -393.69968502 energy(sigma->0) = -393.70755901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.2994557E+01 (-0.6608433E-01) number of electron 674.0000009 magnetization 38.9009535 augmentation part 200.5103610 magnetization 26.0230666 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.723998 electrons x Angstroem Tr[quadrupol] -14391.960294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015335 eV added-field ion interaction 51.434856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75254E+00 rms(broyden)= 0.75253E+00 rms(prec ) = 0.87883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.2689 2.2689 1.0099 1.0099 0.6719 0.6719 0.6781 0.3999 0.3999 0.3606 0.1262 0.1855 0.2672 0.2429 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.07179215 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402618.82032882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.38837288 PAW double counting = 62115.96036668 -60493.96134759 entropy T*S EENTRO = -0.01402369 eigenvalues EBANDS = -2558.17166027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.70605254 eV energy without entropy = -396.69202885 energy(sigma->0) = -396.70137797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.3248536E+01 (-0.1163525E+00) number of electron 674.0000009 magnetization 35.2806796 augmentation part 200.4602125 magnetization 23.6772849 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.695261 electrons x Angstroem Tr[quadrupol] -14392.023345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014141 eV added-field ion interaction 43.170115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71609E+00 rms(broyden)= 0.71608E+00 rms(prec ) = 0.83844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 2.4859 2.4859 1.1842 1.1842 0.6526 0.6526 0.5904 0.5904 0.3939 0.3939 0.1262 0.3139 0.2457 0.2391 0.1854 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.80824450 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402629.90578260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10312397 PAW double counting = 62069.38183428 -60447.11426190 entropy T*S EENTRO = -0.01801563 eigenvalues EBANDS = -2540.05050725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.95458850 eV energy without entropy = -399.93657287 energy(sigma->0) = -399.94858329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.2933674E+01 (-0.1094804E+00) number of electron 674.0000009 magnetization 29.3716865 augmentation part 200.3302973 magnetization 19.0600951 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.597383 electrons x Angstroem Tr[quadrupol] -14392.740252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010440 eV added-field ion interaction 26.398497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58427E+00 rms(broyden)= 0.58426E+00 rms(prec ) = 0.67412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 3.9878 2.3434 1.3545 1.3545 0.6600 0.6600 0.7160 0.7160 0.4017 0.4017 0.3884 0.1262 0.2937 0.2540 0.2296 0.1857 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.04032823 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402658.39295319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90802842 PAW double counting = 61997.51717176 -60374.70263478 entropy T*S EENTRO = -0.01533701 eigenvalues EBANDS = -2496.08364249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.88826290 eV energy without entropy = -402.87292590 energy(sigma->0) = -402.88315057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.4417267E+01 (-0.2137109E+00) number of electron 674.0000009 magnetization 25.7370472 augmentation part 200.0984808 magnetization 17.7417735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.318518 electrons x Angstroem Tr[quadrupol] -14395.256359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002968 eV added-field ion interaction 14.075383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66202E+00 rms(broyden)= 0.66200E+00 rms(prec ) = 0.78663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 4.8334 2.3976 1.4112 1.4112 0.6674 0.6674 0.7072 0.7072 0.4668 0.4008 0.4008 0.1262 0.3002 0.2666 0.2332 0.2332 0.1855 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.72468565 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402712.67711171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59655474 PAW double counting = 61883.68621620 -60260.24452075 entropy T*S EENTRO = -0.02316483 eigenvalues EBANDS = -2431.20896500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.30552955 eV energy without entropy = -407.28236471 energy(sigma->0) = -407.29780794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12000 total energy-change (2. order) :-0.2046940E+01 (-0.7667664E-01) number of electron 674.0000009 magnetization 24.8594877 augmentation part 199.9660092 magnetization 18.5419745 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.084950 electrons x Angstroem Tr[quadrupol] -14397.332822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 3.247036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67211E+00 rms(broyden)= 0.67210E+00 rms(prec ) = 0.81506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 4.8351 2.3984 1.4115 1.4115 0.6674 0.6674 0.7069 0.7069 0.4670 0.4008 0.4008 0.1262 0.3001 0.2667 0.2331 0.2331 0.1855 0.1986 0.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89909590 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402753.57049280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99493975 PAW double counting = 61800.17161584 -60176.36992586 entropy T*S EENTRO = -0.02134109 eigenvalues EBANDS = -2380.29713697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35246909 eV energy without entropy = -409.33112800 energy(sigma->0) = -409.34535539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.2233325E+00 (-0.7044426E-02) number of electron 674.0000009 magnetization 24.4631348 augmentation part 199.9419071 magnetization 18.5298294 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.055591 electrons x Angstroem Tr[quadrupol] -14398.170016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 4.446906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62227E+00 rms(broyden)= 0.62227E+00 rms(prec ) = 0.74438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7869 4.8366 2.3991 1.4120 1.4120 0.6674 0.6674 0.7066 0.7066 0.4658 0.4008 0.4008 0.1262 0.3000 0.2663 0.2330 0.2330 0.1855 0.1985 0.0606 0.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09908676 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402766.05109874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80875629 PAW double counting = 61775.81980849 -60151.92970424 entropy T*S EENTRO = -0.02150799 eigenvalues EBANDS = -2369.14191830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57580157 eV energy without entropy = -409.55429358 energy(sigma->0) = -409.56863224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.2668331E+00 (-0.2494731E-02) number of electron 674.0000009 magnetization 22.8338166 augmentation part 199.9356921 magnetization 17.0964294 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.054409 electrons x Angstroem Tr[quadrupol] -14398.529739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 5.488760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60698E+00 rms(broyden)= 0.60698E+00 rms(prec ) = 0.71858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 4.8736 2.3964 1.4175 1.4175 0.6650 0.6650 0.7134 0.7134 0.4176 0.4176 0.4008 0.4008 0.4471 0.1262 0.3018 0.2660 0.2351 0.2351 0.1855 0.1987 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14094472 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402771.04933850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55039945 PAW double counting = 61766.57590257 -60142.67879499 entropy T*S EENTRO = -0.02142623 eigenvalues EBANDS = -2365.20109785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84263469 eV energy without entropy = -409.82120846 energy(sigma->0) = -409.83549261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.7855099E+00 (-0.8938907E-02) number of electron 674.0000009 magnetization 21.9822441 augmentation part 199.9222211 magnetization 17.0563617 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.097344 electrons x Angstroem Tr[quadrupol] -14399.067658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -6.625123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71625E+00 rms(broyden)= 0.71625E+00 rms(prec ) = 0.88584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7685 4.8430 2.3906 1.4128 1.4128 0.6655 0.6655 0.7142 0.7142 0.4032 0.3677 0.3677 0.4009 0.4009 0.4397 0.1262 0.3027 0.2641 0.2354 0.2354 0.1856 0.1983 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02687103 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402784.17726933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94323229 PAW double counting = 61739.15320318 -60115.34063744 entropy T*S EENTRO = -0.01311923 eigenvalues EBANDS = -2340.06120127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62814461 eV energy without entropy = -410.61502538 energy(sigma->0) = -410.62377153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) : 0.2388842E+00 (-0.2380900E-02) number of electron 674.0000009 magnetization 19.8596403 augmentation part 199.9126893 magnetization 15.2962060 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.166392 electrons x Angstroem Tr[quadrupol] -14399.677546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000810 eV added-field ion interaction -7.352926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72580E+00 rms(broyden)= 0.72580E+00 rms(prec ) = 0.90505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 5.2172 2.3645 1.6145 1.6145 1.4098 1.4098 0.6674 0.6674 0.7236 0.7236 0.4773 0.4773 0.3960 0.3960 0.3670 0.1262 0.3108 0.2523 0.2455 0.2306 0.1857 0.1973 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29853458 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402791.33493991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23361404 PAW double counting = 61724.73303982 -60100.91186077 entropy T*S EENTRO = -0.00947745 eigenvalues EBANDS = -2332.23894684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38926039 eV energy without entropy = -410.37978293 energy(sigma->0) = -410.38610124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12525 total energy-change (2. order) :-0.3677329E+00 (-0.8786626E-02) number of electron 674.0000009 magnetization 19.9384417 augmentation part 199.5289956 magnetization 15.5367214 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.237533 electrons x Angstroem Tr[quadrupol] -14401.308988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction -6.244410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84390E+00 rms(broyden)= 0.84294E+00 rms(prec ) = 0.99605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 5.2121 2.3692 1.6354 1.6354 1.4072 1.4072 0.6674 0.6674 0.7221 0.7221 0.4795 0.4795 0.3961 0.3961 0.3670 0.1262 0.3106 0.2525 0.2454 0.2306 0.1857 0.1973 0.1687 0.0087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40621041 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402810.53242994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86170385 PAW double counting = 61697.74541133 -60073.85657402 entropy T*S EENTRO = -0.00545720 eigenvalues EBANDS = -2314.21663387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75699330 eV energy without entropy = -410.75153610 energy(sigma->0) = -410.75517423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) : 0.1260015E+00 (-0.1904864E-02) number of electron 674.0000009 magnetization 17.5637127 augmentation part 199.8763339 magnetization 13.8845711 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.196720 electrons x Angstroem Tr[quadrupol] -14400.882403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -4.584562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63284E+00 rms(broyden)= 0.63217E+00 rms(prec ) = 0.74524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 5.2542 2.3344 2.1383 2.1383 1.3878 1.3878 0.6672 0.6672 0.7492 0.7492 0.5040 0.5040 0.3953 0.3953 0.3572 0.3128 0.1262 0.2532 0.2462 0.2308 0.1856 0.1975 0.1689 0.1085 0.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06657678 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402800.69654114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94188463 PAW double counting = 61690.08575296 -60066.13777515 entropy T*S EENTRO = -0.01085420 eigenvalues EBANDS = -2325.72081178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63099176 eV energy without entropy = -410.62013756 energy(sigma->0) = -410.62737369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13599 total energy-change (2. order) :-0.9156206E+00 (-0.7679935E-02) number of electron 674.0000009 magnetization 15.8893959 augmentation part 199.8984999 magnetization 13.2497148 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.218788 electrons x Angstroem Tr[quadrupol] -14402.010945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -5.098841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54338E+00 rms(broyden)= 0.54330E+00 rms(prec ) = 0.60342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 5.3127 2.3249 2.3249 2.3249 1.3837 1.3837 0.7545 0.7545 0.6673 0.6673 0.4960 0.4960 0.3945 0.3945 0.3677 0.3106 0.1262 0.2056 0.2056 0.2548 0.2441 0.2312 0.1974 0.1856 0.1687 0.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55202936 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402811.62163051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98938588 PAW double counting = 61675.54917599 -60051.65352095 entropy T*S EENTRO = 0.00313370 eigenvalues EBANDS = -2314.20596196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54661234 eV energy without entropy = -411.54974604 energy(sigma->0) = -411.54765691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11987 total energy-change (2. order) :-0.7375779E+00 (-0.3236841E-02) number of electron 674.0000009 magnetization 7.2753597 augmentation part 199.9136219 magnetization 5.0854534 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.243449 electrons x Angstroem Tr[quadrupol] -14402.523164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001734 eV added-field ion interaction -5.673581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51373E+00 rms(broyden)= 0.51372E+00 rms(prec ) = 0.57745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 9.7116 2.8072 2.8072 2.1940 1.4238 1.4238 0.9410 0.9410 0.6639 0.6639 0.7015 0.5673 0.5673 0.3963 0.3963 0.3489 0.3489 0.1262 0.3022 0.2502 0.2452 0.2302 0.1972 0.1857 0.1764 0.1688 0.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97695649 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402814.04264050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26416483 PAW double counting = 61666.32886873 -60042.50745939 entropy T*S EENTRO = 0.01217645 eigenvalues EBANDS = -2311.15703302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28419026 eV energy without entropy = -412.29636671 energy(sigma->0) = -412.28824908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16247 total energy-change (2. order) :-0.1861078E+01 (-0.5098070E-01) number of electron 674.0000009 magnetization 9.2645315 augmentation part 199.2345011 magnetization 8.5506628 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.548074 electrons x Angstroem Tr[quadrupol] -14405.740483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008788 eV added-field ion interaction -11.137613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95049E+00 rms(broyden)= 0.94872E+00 rms(prec ) = 0.12147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 10.0271 2.8336 2.8336 2.2786 1.3954 1.3954 0.9639 0.9639 0.7984 0.6636 0.6636 0.5520 0.5520 0.3969 0.3969 0.3602 0.3602 0.2989 0.1262 0.2547 0.2426 0.2308 0.1857 0.2074 0.1970 0.1683 0.1553 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.50587065 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402845.56238955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95163013 PAW double counting = 61625.05392283 -60001.73368366 entropy T*S EENTRO = 0.02764549 eigenvalues EBANDS = -2274.22904069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14526866 eV energy without entropy = -414.17291416 energy(sigma->0) = -414.15448383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14696 total energy-change (2. order) : 0.1186106E+01 (-0.1562774E-01) number of electron 674.0000009 magnetization 5.3492815 augmentation part 200.0506392 magnetization 4.0500411 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.362333 electrons x Angstroem Tr[quadrupol] -14402.614797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003841 eV added-field ion interaction -23.578998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57355E+00 rms(broyden)= 0.57165E+00 rms(prec ) = 0.72694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 14.2784 3.0003 3.0003 2.0270 1.5258 1.5258 0.9643 0.9643 0.6633 0.6633 0.7077 0.5722 0.5722 0.5247 0.3967 0.3967 0.3496 0.3496 0.1262 0.2746 0.2746 0.2408 0.2408 0.2293 0.1857 0.1972 0.1690 0.1653 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.06943243 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402796.15790096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98460793 PAW double counting = 61601.30142405 -59977.80174850 entropy T*S EENTRO = 0.00825465 eigenvalues EBANDS = -2311.20400820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95916247 eV energy without entropy = -412.96741711 energy(sigma->0) = -412.96191401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14609 total energy-change (2. order) :-0.5716116E+00 (-0.1219393E-01) number of electron 674.0000009 magnetization 3.6792633 augmentation part 200.0222100 magnetization 3.1001744 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.459167 electrons x Angstroem Tr[quadrupol] -14405.372094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006168 eV added-field ion interaction -20.290731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31896E+00 rms(broyden)= 0.31883E+00 rms(prec ) = 0.37218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 16.9952 2.9085 2.9085 1.9280 1.6827 1.6827 1.0379 1.0379 0.6641 0.6641 0.7113 0.7113 0.5600 0.5600 0.4546 0.3964 0.3964 0.3203 0.3203 0.1262 0.2671 0.2671 0.2465 0.2465 0.2291 0.1857 0.1971 0.1687 0.1671 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.35537189 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402826.80745319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20876164 PAW double counting = 61668.40963446 -60045.72631815 entropy T*S EENTRO = 0.00145903 eigenvalues EBANDS = -2282.81300593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53077410 eV energy without entropy = -413.53223313 energy(sigma->0) = -413.53126044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13725 total energy-change (2. order) :-0.1259564E+01 (-0.6450036E-02) number of electron 674.0000009 magnetization 2.5156679 augmentation part 200.0237023 magnetization 2.2394550 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.508203 electrons x Angstroem Tr[quadrupol] -14407.062242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007556 eV added-field ion interaction -16.392521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29360E+00 rms(broyden)= 0.29358E+00 rms(prec ) = 0.31795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 18.5305 2.8321 2.8321 1.8598 1.8301 1.8301 1.0886 1.0886 0.7728 0.7728 0.6646 0.6646 0.5440 0.5440 0.4911 0.3956 0.3956 0.3219 0.3219 0.1262 0.2694 0.2694 0.2469 0.2469 0.2292 0.1857 0.1970 0.1963 0.1693 0.1664 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.25219452 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402840.32429293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88932029 PAW double counting = 61682.45341175 -60060.12686876 entropy T*S EENTRO = 0.00404486 eigenvalues EBANDS = -2272.77892428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79033840 eV energy without entropy = -414.79438326 energy(sigma->0) = -414.79168669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13016 total energy-change (2. order) :-0.6921377E+00 (-0.4530839E-02) number of electron 674.0000009 magnetization 1.6795519 augmentation part 200.0467539 magnetization 1.5923549 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.540514 electrons x Angstroem Tr[quadrupol] -14407.423833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008547 eV added-field ion interaction -31.948865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23986E+00 rms(broyden)= 0.23986E+00 rms(prec ) = 0.30391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 19.5372 2.8218 2.8218 1.9907 1.9907 1.7639 1.1241 1.1241 0.8356 0.8356 0.6642 0.6642 0.5997 0.5303 0.5303 0.3968 0.3968 0.3915 0.3226 0.3226 0.2823 0.2823 0.1262 0.2454 0.2454 0.2292 0.1971 0.1857 0.1681 0.1677 0.1677 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.69485846 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402845.16527281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13021848 PAW double counting = 61679.97262166 -60057.89761622 entropy T*S EENTRO = 0.00172934 eigenvalues EBANDS = -2252.05979117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48247610 eV energy without entropy = -415.48420544 energy(sigma->0) = -415.48305255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12300 total energy-change (2. order) :-0.2220860E+00 (-0.3503833E-02) number of electron 674.0000009 magnetization 2.1593617 augmentation part 200.0598647 magnetization 2.2386048 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.596215 electrons x Angstroem Tr[quadrupol] -14407.479039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010399 eV added-field ion interaction -44.135675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23878E+00 rms(broyden)= 0.23878E+00 rms(prec ) = 0.30666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 19.4348 3.0434 3.0434 2.0830 2.0830 1.6713 1.1596 1.1596 0.8740 0.8740 0.6634 0.6634 0.6604 0.5924 0.5924 0.4659 0.3968 0.3968 0.3568 0.3209 0.3209 0.1262 0.2686 0.2686 0.2467 0.2467 0.2294 0.1971 0.1857 0.1681 0.1681 0.1640 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.50619706 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402850.11980766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83569585 PAW double counting = 61673.08813635 -60051.17635008 entropy T*S EENTRO = 0.00217042 eigenvalues EBANDS = -2234.68138014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70456206 eV energy without entropy = -415.70673248 energy(sigma->0) = -415.70528553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12339 total energy-change (2. order) :-0.2735982E+00 (-0.4089977E-02) number of electron 674.0000009 magnetization 2.6296132 augmentation part 200.0680919 magnetization 2.5712236 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.628700 electrons x Angstroem Tr[quadrupol] -14406.990784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011563 eV added-field ion interaction -50.291974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18709E+00 rms(broyden)= 0.18709E+00 rms(prec ) = 0.22591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 19.9286 3.2182 3.2182 2.1629 2.1629 1.4867 1.2672 1.2672 0.8934 0.8934 0.6637 0.6637 0.6520 0.6520 0.6189 0.6189 0.3962 0.3962 0.4330 0.3240 0.3240 0.1262 0.2722 0.2722 0.2630 0.2472 0.2472 0.2295 0.1971 0.1857 0.1680 0.1680 0.1632 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.34873304 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402843.59262975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48882626 PAW double counting = 61682.27711308 -60060.51379271 entropy T*S EENTRO = 0.00493959 eigenvalues EBANDS = -2234.83212590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97816024 eV energy without entropy = -415.98309984 energy(sigma->0) = -415.97980677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) :-0.2480038E+00 (-0.2379823E-02) number of electron 674.0000009 magnetization 1.9135498 augmentation part 200.0765131 magnetization 1.6963440 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.622063 electrons x Angstroem Tr[quadrupol] -14406.391096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011321 eV added-field ion interaction -49.761088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16898E+00 rms(broyden)= 0.16898E+00 rms(prec ) = 0.19680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 20.8039 3.1199 3.1199 2.2409 2.2409 1.3884 1.3884 1.3487 0.9452 0.9452 0.6643 0.6643 0.6845 0.6845 0.5329 0.5329 0.5420 0.3962 0.3962 0.3700 0.1262 0.3085 0.3085 0.2774 0.2774 0.2468 0.2468 0.2466 0.2295 0.1971 0.1857 0.1680 0.1680 0.1630 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.87986279 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402826.12893558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16562767 PAW double counting = 61695.88536297 -60074.22175229 entropy T*S EENTRO = 0.00364889 eigenvalues EBANDS = -2252.65075460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22616400 eV energy without entropy = -416.22981289 energy(sigma->0) = -416.22738030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.8450422E-01 (-0.5636244E-03) number of electron 674.0000009 magnetization 1.2621932 augmentation part 200.0994242 magnetization 1.1773121 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.606626 electrons x Angstroem Tr[quadrupol] -14406.210330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010766 eV added-field ion interaction -48.526184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16007E+00 rms(broyden)= 0.16007E+00 rms(prec ) = 0.19672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 21.6553 2.9880 2.9880 2.3918 2.3918 1.4997 1.4997 1.2279 1.0187 1.0187 0.6646 0.6646 0.7094 0.7094 0.5965 0.5636 0.5636 0.3968 0.3968 0.4187 0.3189 0.3189 0.1262 0.3013 0.2764 0.2764 0.2465 0.2465 0.2305 0.2283 0.1971 0.1857 0.0720 0.1681 0.1681 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.11532134 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402813.49065028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00765089 PAW double counting = 61696.10417400 -60074.51961696 entropy T*S EENTRO = 0.00134678 eigenvalues EBANDS = -2266.36967012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31066822 eV energy without entropy = -416.31201500 energy(sigma->0) = -416.31111715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.1347185E-01 (-0.6895624E-03) number of electron 674.0000009 magnetization 0.7727907 augmentation part 200.1342709 magnetization 0.8122016 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.591232 electrons x Angstroem Tr[quadrupol] -14405.849860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010226 eV added-field ion interaction -47.294803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14304E+00 rms(broyden)= 0.14304E+00 rms(prec ) = 0.17424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 22.0931 2.9354 2.9354 2.5462 2.5462 1.5537 1.5537 1.0722 1.0722 1.1473 0.6641 0.6641 0.7408 0.7408 0.5839 0.5839 0.6182 0.3967 0.3967 0.4401 0.3414 0.3224 0.3224 0.2781 0.2781 0.1262 0.2460 0.2460 0.2438 0.2294 0.0720 0.1971 0.1857 0.1627 0.1681 0.1681 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.34724192 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402797.73193134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89707062 PAW double counting = 61696.51052153 -60075.04228517 entropy T*S EENTRO = 0.00175316 eigenvalues EBANDS = -2283.14728694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32414007 eV energy without entropy = -416.32589323 energy(sigma->0) = -416.32472445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.7413737E-01 (-0.8975213E-03) number of electron 674.0000009 magnetization 0.9625044 augmentation part 200.1686890 magnetization 1.0743850 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.595020 electrons x Angstroem Tr[quadrupol] -14405.992686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010358 eV added-field ion interaction -31.620010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89926E-01 rms(broyden)= 0.89924E-01 rms(prec ) = 0.99497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 22.0029 2.9466 2.9466 2.5803 2.5803 1.5231 1.5231 1.1599 1.0710 1.0710 0.8214 0.8214 0.6635 0.6635 0.5866 0.5866 0.5898 0.4717 0.4717 0.3964 0.3964 0.1262 0.3322 0.3119 0.3119 0.2789 0.2789 0.2464 0.2464 0.2420 0.2296 0.1971 0.1857 0.0720 0.1629 0.1681 0.1681 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.02190349 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402776.96104940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69811555 PAW double counting = 61699.78426308 -60078.45427941 entropy T*S EENTRO = 0.00116258 eigenvalues EBANDS = -2319.32916948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39827744 eV energy without entropy = -416.39944002 energy(sigma->0) = -416.39866496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.1855498E+00 (-0.3747765E-03) number of electron 674.0000009 magnetization 1.1464807 augmentation part 200.1692957 magnetization 1.1889646 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.559424 electrons x Angstroem Tr[quadrupol] -14405.234286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009155 eV added-field ion interaction -34.735718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79911E-01 rms(broyden)= 0.79911E-01 rms(prec ) = 0.90981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 22.0753 2.9289 2.9289 2.6279 2.6279 1.5373 1.5373 1.2466 1.1875 1.1875 0.9803 0.9803 0.6639 0.6639 0.6033 0.6033 0.5855 0.5855 0.5490 0.3965 0.3965 0.4186 0.1262 0.3193 0.3193 0.3136 0.2777 0.2777 0.2464 0.2464 0.2392 0.2295 0.0720 0.1971 0.1857 0.1628 0.1682 0.1682 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.90739711 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402764.57420909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45461448 PAW double counting = 61706.15174586 -60084.85910934 entropy T*S EENTRO = 0.00083898 eigenvalues EBANDS = -2328.50588141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58382726 eV energy without entropy = -416.58466624 energy(sigma->0) = -416.58410692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.9194179E-01 (-0.7089877E-03) number of electron 674.0000009 magnetization 1.0044708 augmentation part 200.1725412 magnetization 0.9585246 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.507128 electrons x Angstroem Tr[quadrupol] -14404.569723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007524 eV added-field ion interaction -22.410131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59916E-01 rms(broyden)= 0.59915E-01 rms(prec ) = 0.66122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 22.2278 2.9167 2.9167 2.7484 2.5104 1.6337 1.6337 1.3781 1.3781 1.2183 0.9955 0.9955 0.6641 0.6641 0.6537 0.6537 0.5891 0.5891 0.5775 0.3966 0.3966 0.4464 0.3923 0.3217 0.3217 0.1262 0.3046 0.2770 0.2770 0.2463 0.2463 0.2395 0.2295 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.23461656 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402739.56648161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25485464 PAW double counting = 61711.18101963 -60089.91073347 entropy T*S EENTRO = 0.00045814 eigenvalues EBANDS = -2365.71027909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67576905 eV energy without entropy = -416.67622719 energy(sigma->0) = -416.67592177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.5890125E-01 (-0.3098252E-03) number of electron 674.0000009 magnetization 1.0049509 augmentation part 200.1864834 magnetization 0.9612085 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.461897 electrons x Angstroem Tr[quadrupol] -14403.909260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006242 eV added-field ion interaction -16.277007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44858E-01 rms(broyden)= 0.44857E-01 rms(prec ) = 0.48867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 22.1861 3.3626 2.9200 2.9200 2.1346 2.0443 2.0443 1.4976 1.4976 1.0430 1.0430 0.9677 0.6640 0.6640 0.7176 0.7176 0.5976 0.5976 0.5965 0.5965 0.4484 0.3965 0.3965 0.1262 0.3313 0.3183 0.3183 0.3033 0.2775 0.2775 0.2464 0.2464 0.2295 0.2392 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.36902273 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402719.84894569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11624234 PAW double counting = 61710.28319798 -60089.03412021 entropy T*S EENTRO = 0.00042954 eigenvalues EBANDS = -2391.46127314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73467030 eV energy without entropy = -416.73509984 energy(sigma->0) = -416.73481348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) :-0.5285832E-01 (-0.5025058E-03) number of electron 674.0000009 magnetization 0.8612413 augmentation part 200.2049748 magnetization 0.7761896 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.403059 electrons x Angstroem Tr[quadrupol] -14402.468905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004753 eV added-field ion interaction -16.608709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44794E-01 rms(broyden)= 0.44792E-01 rms(prec ) = 0.51230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 22.1683 4.1870 2.9346 2.9346 2.4342 2.4342 2.0216 1.3916 1.3916 1.0622 1.0622 0.9076 0.9076 0.6640 0.6640 0.7269 0.7269 0.5903 0.5903 0.5769 0.4955 0.3965 0.3965 0.3801 0.1262 0.3184 0.3184 0.3103 0.2771 0.2771 0.2796 0.2464 0.2464 0.2295 0.2392 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.03880952 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402692.09904114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96961397 PAW double counting = 61714.90263503 -60093.71587031 entropy T*S EENTRO = 0.00040255 eigenvalues EBANDS = -2418.72485438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78752862 eV energy without entropy = -416.78793117 energy(sigma->0) = -416.78766280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) : 0.1115008E-01 (-0.4631162E-03) number of electron 674.0000009 magnetization 0.5459367 augmentation part 200.2148299 magnetization 0.4456519 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.339461 electrons x Angstroem Tr[quadrupol] -14401.290269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003371 eV added-field ion interaction -9.936782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54915E-01 rms(broyden)= 0.54914E-01 rms(prec ) = 0.68316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 22.2471 5.2553 2.9496 2.9496 2.5926 2.5926 2.2190 1.3450 1.3450 1.0974 1.0974 0.9882 0.9882 0.6640 0.6640 0.7716 0.7716 0.5846 0.5846 0.5821 0.5821 0.3965 0.3965 0.4407 0.1262 0.3541 0.3186 0.3186 0.3065 0.2774 0.2774 0.2619 0.2464 0.2464 0.2295 0.2391 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71211784 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402664.08818903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89879637 PAW double counting = 61721.66763109 -60100.53073845 entropy T*S EENTRO = 0.00021426 eigenvalues EBANDS = -2453.27698675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77637853 eV energy without entropy = -416.77659279 energy(sigma->0) = -416.77644995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.8612707E-01 (-0.2405501E-03) number of electron 674.0000009 magnetization 0.2054161 augmentation part 200.2157390 magnetization 0.1511559 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.312815 electrons x Angstroem Tr[quadrupol] -14400.733880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002863 eV added-field ion interaction -8.223463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39076E-01 rms(broyden)= 0.39075E-01 rms(prec ) = 0.44223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 22.4470 7.1719 2.9562 2.9562 2.5883 2.5883 2.3070 1.4722 1.4722 1.1401 1.1401 1.0077 1.0077 0.6640 0.6640 0.7808 0.7808 0.5865 0.5865 0.5994 0.5994 0.4924 0.3965 0.3965 0.3952 0.3340 0.3197 0.3197 0.1262 0.3050 0.2772 0.2772 0.2585 0.2464 0.2464 0.2295 0.2390 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42594526 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402652.82926091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79639465 PAW double counting = 61725.11785048 -60103.98982604 entropy T*S EENTRO = 0.00016508 eigenvalues EBANDS = -2466.22455026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86250560 eV energy without entropy = -416.86267069 energy(sigma->0) = -416.86256063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11832 total energy-change (2. order) :-0.1371434E+00 (-0.5064270E-03) number of electron 674.0000009 magnetization -0.0833327 augmentation part 200.2179097 magnetization -0.0831655 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.303354 electrons x Angstroem Tr[quadrupol] -14400.414812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002692 eV added-field ion interaction -7.069664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29840E-01 rms(broyden)= 0.29840E-01 rms(prec ) = 0.31979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 22.9123 4.9761 3.0049 3.0049 2.5967 2.5967 1.6703 1.6703 0.8890 0.8890 0.9362 0.9362 0.7258 0.7258 0.6242 0.6242 0.5507 0.5507 0.4942 0.0745 0.4155 0.3999 0.1185 0.3608 0.3157 0.3048 0.3048 0.2977 0.2713 0.2713 0.2471 0.2471 0.2340 0.2370 0.1718 0.1643 0.1643 0.1676 0.1861 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57991467 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402645.75569779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65101426 PAW double counting = 61726.98325075 -60105.87149387 entropy T*S EENTRO = 0.00010797 eigenvalues EBANDS = -2474.42752113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99964900 eV energy without entropy = -416.99975697 energy(sigma->0) = -416.99968499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12424 total energy-change (2. order) : 0.1060575E-01 (-0.5050277E-03) number of electron 674.0000009 magnetization 0.0822296 augmentation part 200.2013390 magnetization 0.1552381 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.363008 electrons x Angstroem Tr[quadrupol] -14401.215986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003855 eV added-field ion interaction -8.459900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23456E-01 rms(broyden)= 0.23454E-01 rms(prec ) = 0.26257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 22.6572 6.0117 2.9859 2.9859 2.7330 1.7973 1.7973 1.8226 1.3501 1.0348 0.8869 0.8869 0.7651 0.7651 0.6286 0.6286 0.5522 0.5522 0.4592 0.4592 0.0747 0.4148 0.3639 0.1255 0.3472 0.3084 0.3084 0.2968 0.2968 0.2707 0.2707 0.2479 0.2479 0.2333 0.2374 0.1970 0.1861 0.1724 0.1643 0.1643 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18851617 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402665.35558831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73767148 PAW double counting = 61716.42607773 -60095.20707030 entropy T*S EENTRO = 0.00043958 eigenvalues EBANDS = -2453.61986574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98904325 eV energy without entropy = -416.98948283 energy(sigma->0) = -416.98918977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.3672823E-01 (-0.2545305E-03) number of electron 674.0000009 magnetization 0.1552194 augmentation part 200.1919780 magnetization 0.1775997 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.367920 electrons x Angstroem Tr[quadrupol] -14401.036035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003960 eV added-field ion interaction -8.574370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14553E-01 rms(broyden)= 0.14553E-01 rms(prec ) = 0.15827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 22.4764 7.2845 2.9939 2.9939 2.7763 2.0579 2.0579 1.5034 1.5034 0.8923 0.8923 0.9131 0.8498 0.8498 0.6308 0.6308 0.5729 0.5729 0.5003 0.5003 0.0746 0.4284 0.3969 0.1299 0.3619 0.3442 0.1643 0.1643 0.1730 0.1676 0.1861 0.1969 0.3048 0.3048 0.3058 0.2713 0.2713 0.2862 0.2325 0.2482 0.2482 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07394059 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402663.70472331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70973539 PAW double counting = 61715.52409844 -60094.25136284 entropy T*S EENTRO = 0.00034258 eigenvalues EBANDS = -2455.21857846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02577148 eV energy without entropy = -417.02611405 energy(sigma->0) = -417.02588567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) :-0.3183591E-01 (-0.1042117E-03) number of electron 674.0000009 magnetization 0.1686917 augmentation part 200.1871867 magnetization 0.1648089 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.368553 electrons x Angstroem Tr[quadrupol] -14400.871582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003974 eV added-field ion interaction -8.589129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12180E-01 rms(broyden)= 0.12179E-01 rms(prec ) = 0.13147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 22.4669 8.8469 3.0075 3.0075 2.8188 2.1734 2.1734 1.4907 1.4907 1.0592 1.0592 0.9014 0.9014 0.7036 0.7036 0.6314 0.6314 0.5550 0.5550 0.0747 0.4669 0.4669 0.4162 0.1294 0.3808 0.3624 0.1644 0.1644 0.1728 0.1675 0.1861 0.1968 0.3197 0.3046 0.3046 0.2962 0.2720 0.2720 0.2702 0.2324 0.2379 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05916823 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402661.76071693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68265128 PAW double counting = 61716.11892578 -60094.82460210 entropy T*S EENTRO = 0.00035761 eigenvalues EBANDS = -2457.17416739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05760739 eV energy without entropy = -417.05796499 energy(sigma->0) = -417.05772659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.5637844E-01 (-0.7690126E-04) number of electron 674.0000009 magnetization 0.0967987 augmentation part 200.1869672 magnetization 0.0773134 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.365325 electrons x Angstroem Tr[quadrupol] -14400.630710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003904 eV added-field ion interaction -8.513900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95264E-02 rms(broyden)= 0.95261E-02 rms(prec ) = 0.10204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 22.6487 9.8547 3.0025 3.0025 2.8251 2.1611 2.1611 1.4572 1.4572 1.2127 1.2127 0.8864 0.8864 0.7208 0.7208 0.6310 0.6310 0.5881 0.5881 0.5003 0.5003 0.0747 0.4431 0.4140 0.1295 0.3639 0.3586 0.1644 0.1644 0.1729 0.1675 0.1861 0.1968 0.3026 0.3026 0.3125 0.2980 0.2733 0.2733 0.2324 0.2379 0.2486 0.2486 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13446663 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402658.45497562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63050156 PAW double counting = 61717.85979606 -60096.56578092 entropy T*S EENTRO = 0.00038761 eigenvalues EBANDS = -2460.55915729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11398583 eV energy without entropy = -417.11437344 energy(sigma->0) = -417.11411503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.4027697E-01 (-0.1999710E-04) number of electron 674.0000009 magnetization 0.0278875 augmentation part 200.1892017 magnetization 0.0179354 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.367614 electrons x Angstroem Tr[quadrupol] -14399.808326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003954 eV added-field ion interaction -22.825897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80552E-02 rms(broyden)= 0.80550E-02 rms(prec ) = 0.91784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 19.8549 8.4298 2.7853 2.7853 2.5961 2.1675 2.1675 1.3760 1.3760 0.9789 0.7863 0.7863 0.6301 0.6301 0.6890 0.6890 0.6062 0.5494 0.5080 0.0667 0.0916 0.4266 0.3994 0.3583 0.3355 0.3097 0.3050 0.3050 0.1699 0.1691 0.1635 0.1649 0.1965 0.2124 0.2932 0.2649 0.2376 0.2376 0.2421 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.82242084 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402657.23938582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58937125 PAW double counting = 61718.59448844 -60097.31591441 entropy T*S EENTRO = 0.00034344 eigenvalues EBANDS = -2447.44636268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15426280 eV energy without entropy = -417.15460624 energy(sigma->0) = -417.15437728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) :-0.1965981E-01 (-0.1329028E-04) number of electron 674.0000009 magnetization -0.0022706 augmentation part 200.1910213 magnetization 0.0002248 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.381806 electrons x Angstroem Tr[quadrupol] -14399.437156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004265 eV added-field ion interaction -31.681207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12784E-01 rms(broyden)= 0.12784E-01 rms(prec ) = 0.17425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 21.1215 8.5047 2.7551 2.7551 2.6070 2.2551 2.2551 1.4134 1.4134 0.9983 0.8063 0.6697 0.6697 0.6963 0.6963 0.6590 0.6590 0.6045 0.6045 0.4700 0.0671 0.0859 0.4067 0.3737 0.3610 0.1634 0.1655 0.1696 0.1696 0.3010 0.3010 0.3103 0.3121 0.1965 0.2112 0.2857 0.2676 0.2367 0.2367 0.2420 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.96679932 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402658.43914905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57353678 PAW double counting = 61718.21949077 -60096.94899318 entropy T*S EENTRO = 0.00032120 eigenvalues EBANDS = -2437.38670460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17392261 eV energy without entropy = -417.17424381 energy(sigma->0) = -417.17402968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8154 total energy-change (2. order) :-0.5039422E-02 (-0.4087966E-05) number of electron 674.0000009 magnetization -0.0085252 augmentation part 200.1913453 magnetization -0.0013215 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.387191 electrons x Angstroem Tr[quadrupol] -14399.280715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004386 eV added-field ion interaction -35.593694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11053E-01 rms(broyden)= 0.11053E-01 rms(prec ) = 0.15079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 21.2727 8.6753 2.7396 2.7396 2.6554 2.2856 2.2856 1.4341 1.4341 1.1174 0.8750 0.8362 0.8362 0.6269 0.6269 0.6424 0.6424 0.5898 0.5898 0.5031 0.0681 0.0899 0.4343 0.3898 0.3632 0.3632 0.1634 0.1660 0.1694 0.1694 0.1965 0.2102 0.2995 0.2995 0.3101 0.3101 0.2367 0.2367 0.2414 0.2464 0.2675 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.05419130 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402659.05742426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56917123 PAW double counting = 61717.69921032 -60096.42923218 entropy T*S EENTRO = 0.00035501 eigenvalues EBANDS = -2432.85600960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17896203 eV energy without entropy = -417.17931705 energy(sigma->0) = -417.17908037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7231 total energy-change (2. order) :-0.2730585E-02 (-0.2076286E-05) number of electron 674.0000009 magnetization 0.0013974 augmentation part 200.1914599 magnetization 0.0088954 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.390689 electrons x Angstroem Tr[quadrupol] -14399.248170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004465 eV added-field ion interaction -37.080967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82078E-02 rms(broyden)= 0.82077E-02 rms(prec ) = 0.10663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 21.4919 10.1394 2.7272 2.7272 2.6827 2.4012 2.4012 1.5281 1.3488 1.3488 0.8561 0.8561 0.8677 0.6605 0.6605 0.6568 0.6568 0.6260 0.6260 0.5731 0.4977 0.0680 0.0895 0.4157 0.3846 0.3521 0.3521 0.1637 0.1651 0.1685 0.1685 0.1965 0.2102 0.3089 0.3089 0.2944 0.2944 0.2342 0.2391 0.2412 0.2462 0.2675 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.56683829 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402659.86761009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56821276 PAW double counting = 61717.41328943 -60096.14321510 entropy T*S EENTRO = 0.00037387 eigenvalues EBANDS = -2430.56035793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18169262 eV energy without entropy = -417.18206649 energy(sigma->0) = -417.18181724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7770 total energy-change (2. order) :-0.2506407E-02 (-0.3379508E-05) number of electron 674.0000009 magnetization 0.0044376 augmentation part 200.1907337 magnetization 0.0083445 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.394883 electrons x Angstroem Tr[quadrupol] -14399.287232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004562 eV added-field ion interaction -37.479041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53332E-02 rms(broyden)= 0.53329E-02 rms(prec ) = 0.59452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 21.7029 10.7471 2.7206 2.7206 2.5906 2.5469 2.3819 1.5527 1.3488 1.3488 0.8805 0.8805 0.8063 0.8063 0.6930 0.6930 0.6373 0.5951 0.5951 0.5577 0.5577 0.0693 0.0783 0.4433 0.3976 0.3758 0.3758 0.1641 0.1641 0.1683 0.1683 0.3232 0.3232 0.1965 0.2108 0.2908 0.2908 0.2985 0.2726 0.2694 0.2463 0.2345 0.2412 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.16866788 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402661.13607931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56834627 PAW double counting = 61717.35570580 -60096.08497999 entropy T*S EENTRO = 0.00038854 eigenvalues EBANDS = -2428.89702437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18419902 eV energy without entropy = -417.18458757 energy(sigma->0) = -417.18432854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6658 total energy-change (2. order) :-0.4683574E-03 (-0.1209427E-05) number of electron 674.0000009 magnetization -0.0119926 augmentation part 200.1903593 magnetization -0.0091582 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.397246 electrons x Angstroem Tr[quadrupol] -14399.314380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004617 eV added-field ion interaction -37.703284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47212E-02 rms(broyden)= 0.47210E-02 rms(prec ) = 0.52212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 16.5434 10.5029 2.1435 2.1435 2.6566 2.4091 1.7964 1.6825 1.6825 0.7915 0.7915 0.8573 0.8037 0.8037 0.7563 0.6600 0.6600 0.5267 0.0667 0.0667 0.4410 0.4098 0.3842 0.3842 0.3529 0.1641 0.1641 0.1681 0.1681 0.2025 0.3215 0.3095 0.3050 0.2712 0.2712 0.2784 0.2381 0.2381 0.2491 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.94437081 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402661.90006536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56901911 PAW double counting = 61717.32567154 -60096.05506304 entropy T*S EENTRO = 0.00038982 eigenvalues EBANDS = -2427.90976641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18466738 eV energy without entropy = -417.18505720 energy(sigma->0) = -417.18479732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6497 total energy-change (2. order) :-0.5409329E-04 (-0.8297655E-06) number of electron 674.0000009 magnetization -0.0132686 augmentation part 200.1903720 magnetization -0.0069190 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.400767 electrons x Angstroem Tr[quadrupol] -14399.358793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004699 eV added-field ion interaction -38.037500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44724E-02 rms(broyden)= 0.44722E-02 rms(prec ) = 0.49736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 16.5946 10.6430 2.1717 2.1717 2.6572 2.4594 1.7667 1.7667 1.7439 0.9984 0.8544 0.8544 0.7811 0.7811 0.7179 0.7179 0.7028 0.5731 0.5731 0.0697 0.0697 0.4437 0.4009 0.4009 0.3644 0.3388 0.1641 0.1641 0.1681 0.1681 0.2001 0.3086 0.3086 0.2924 0.2717 0.2717 0.2379 0.2379 0.2423 0.2491 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.61007164 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402662.99805664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57007150 PAW double counting = 61717.09170795 -60095.82221130 entropy T*S EENTRO = 0.00038461 eigenvalues EBANDS = -2426.47746538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18472148 eV energy without entropy = -417.18510609 energy(sigma->0) = -417.18484968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6428 total energy-change (2. order) :-0.2238170E-03 (-0.5375924E-06) number of electron 674.0000009 magnetization -0.0220106 augmentation part 200.1901161 magnetization -0.0158917 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.403308 electrons x Angstroem Tr[quadrupol] -14399.442991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004759 eV added-field ion interaction -37.075340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41941E-02 rms(broyden)= 0.41939E-02 rms(prec ) = 0.46013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 16.9212 10.6045 2.7808 2.5251 2.2010 2.2010 1.9422 1.9422 1.3041 1.2404 0.9217 0.9217 0.8019 0.8019 0.7406 0.7406 0.6882 0.6028 0.5735 0.0721 0.0721 0.4528 0.4228 0.3881 0.3804 0.3615 0.1640 0.1640 0.1682 0.1682 0.1985 0.3200 0.3099 0.3099 0.2771 0.2701 0.2701 0.2376 0.2376 0.2584 0.2498 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.57217194 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402663.73318737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57041988 PAW double counting = 61716.93136691 -60095.66246549 entropy T*S EENTRO = 0.00038493 eigenvalues EBANDS = -2426.70441224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18494529 eV energy without entropy = -417.18533022 energy(sigma->0) = -417.18507360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6364 total energy-change (2. order) :-0.3374010E-03 (-0.5885337E-06) number of electron 674.0000009 magnetization -0.0139966 augmentation part 200.1900909 magnetization -0.0064419 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.406402 electrons x Angstroem Tr[quadrupol] -14399.533183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004832 eV added-field ion interaction -36.147201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40089E-02 rms(broyden)= 0.40088E-02 rms(prec ) = 0.43618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 16.7383 10.6637 3.0993 2.5443 2.0802 2.0802 1.9084 1.9084 1.4069 1.4069 0.9662 0.9662 0.8439 0.8439 0.7213 0.7213 0.6959 0.6497 0.5847 0.5847 0.0744 0.0744 0.4536 0.4155 0.3977 0.3577 0.3577 0.1640 0.1640 0.1681 0.1681 0.1983 0.3129 0.3129 0.3061 0.2809 0.2710 0.2710 0.2286 0.2388 0.2388 0.2503 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.50023777 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402664.57412585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57074178 PAW double counting = 61716.66761602 -60095.39957553 entropy T*S EENTRO = 0.00038623 eigenvalues EBANDS = -2426.79133926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18528269 eV energy without entropy = -417.18566892 energy(sigma->0) = -417.18541144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5821 total energy-change (2. order) :-0.1196039E-03 (-0.4798944E-06) number of electron 674.0000009 magnetization -0.0023526 augmentation part 200.1896500 magnetization 0.0031072 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.408614 electrons x Angstroem Tr[quadrupol] -14399.617786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004885 eV added-field ion interaction -35.124777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36104E-02 rms(broyden)= 0.36103E-02 rms(prec ) = 0.39327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 16.5943 10.7565 3.2663 2.0923 2.0923 2.5138 2.0736 1.7391 1.7391 1.6245 0.9651 0.9651 0.8655 0.8655 0.7502 0.7502 0.7207 0.6586 0.6071 0.5696 0.4795 0.0740 0.0740 0.4190 0.4055 0.3686 0.3686 0.1639 0.1639 0.1681 0.1681 0.1981 0.3267 0.3187 0.3052 0.2985 0.2689 0.2689 0.2770 0.2294 0.2390 0.2390 0.2488 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.52260935 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402665.29272438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57171735 PAW double counting = 61716.61991345 -60095.35172515 entropy T*S EENTRO = 0.00038529 eigenvalues EBANDS = -2427.09635435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18540230 eV energy without entropy = -417.18578759 energy(sigma->0) = -417.18553073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.3655686E-04 (-0.5943929E-06) number of electron 674.0000009 magnetization -0.0061741 augmentation part 200.1891308 magnetization -0.0036230 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.410432 electrons x Angstroem Tr[quadrupol] -14399.697837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004928 eV added-field ion interaction -34.056533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31613E-02 rms(broyden)= 0.31611E-02 rms(prec ) = 0.34492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 11.9973 5.5148 3.6579 2.2162 2.2162 2.3717 2.3717 1.6497 1.2952 1.2952 0.9736 0.9736 0.8375 0.6978 0.6978 0.5463 0.5463 0.5812 0.5812 0.0754 0.0754 0.4590 0.4590 0.3774 0.3554 0.3554 0.1630 0.1686 0.1668 0.1860 0.3195 0.3062 0.2928 0.2746 0.2663 0.2285 0.2267 0.2575 0.2394 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.59080978 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402665.90174886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57254640 PAW double counting = 61716.62712162 -60095.35844223 entropy T*S EENTRO = 0.00038353 eigenvalues EBANDS = -2427.55688523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18543885 eV energy without entropy = -417.18582238 energy(sigma->0) = -417.18556670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4639 total energy-change (2. order) :-0.9932488E-04 (-0.2714760E-06) number of electron 674.0000009 magnetization -0.0063740 augmentation part 200.1890536 magnetization -0.0032303 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.411648 electrons x Angstroem Tr[quadrupol] -14399.837629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004957 eV added-field ion interaction -31.701049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29419E-02 rms(broyden)= 0.29417E-02 rms(prec ) = 0.32419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 12.0392 4.9046 4.9046 2.3770 2.3770 2.1536 2.1536 1.7673 1.2719 1.2719 1.0639 1.0639 0.8396 0.6959 0.6959 0.5464 0.5464 0.5900 0.5900 0.0748 0.0748 0.4645 0.4645 0.3945 0.3642 0.3642 0.3513 0.1630 0.1687 0.1667 0.1854 0.3188 0.3081 0.2902 0.2730 0.2212 0.2271 0.2391 0.2536 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.94626483 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402666.31832278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57255285 PAW double counting = 61716.52649595 -60095.25818471 entropy T*S EENTRO = 0.00038520 eigenvalues EBANDS = -2429.49550566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18553818 eV energy without entropy = -417.18592338 energy(sigma->0) = -417.18566658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4322 total energy-change (2. order) :-0.8762676E-05 (-0.1714525E-06) number of electron 674.0000009 magnetization -0.0063740 augmentation part 200.1890536 magnetization -0.0032303 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.412639 electrons x Angstroem Tr[quadrupol] -14399.911242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004981 eV added-field ion interaction -30.546188 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.10110131 Ewald energy TEWEN = 352678.89014283 -Hartree energ DENC = -402666.63384667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57263082 PAW double counting = 61716.49223135 -60095.22414757 entropy T*S EENTRO = 0.00038771 eigenvalues EBANDS = -2430.33468002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18554694 eV energy without entropy = -417.18593465 energy(sigma->0) = -417.18567618 -------------------------------------------------------------------------------------------------------- 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 -73.6741 2 -73.6605 3 -73.6711 4 -73.6654 5 -73.6783 6 -73.6732 7 -73.6747 8 -73.6748 9 -73.6688 10 -73.6638 11 -73.6688 12 -73.6564 13 -73.6661 14 -73.6500 15 -73.6774 16 -73.6728 17 -74.1815 18 -74.1983 19 -74.1888 20 -74.1834 21 -74.1732 22 -74.1895 23 -74.1895 24 -74.2063 25 -74.1931 26 -74.1843 27 -74.1806 28 -74.1801 29 -74.1885 30 -74.1854 31 -74.1796 32 -74.2032 33 -74.2454 34 -74.1778 35 -74.2138 36 -74.1902 37 -74.1660 38 -74.1722 39 -74.1808 40 -74.1712 41 -74.1984 42 -74.1845 43 -74.1928 44 -74.1933 45 -74.1779 46 -74.1879 47 -74.1981 48 -74.1746 49 -73.8774 50 -73.6239 51 -73.6942 52 -73.6467 53 -73.7031 54 -73.6671 55 -73.6932 56 -73.6814 57 -73.6587 58 -73.6802 59 -73.6705 60 -73.6795 61 -73.7019 62 -73.6947 63 -73.6770 64 -73.6752 65 -40.8913 66 -40.5408 67 -39.7144 68 -39.7609 69 -77.3370 70 -76.0490 71 -77.1874 72 -77.2497 73 -95.3551 E-fermi : -0.0187 XC(G=0): -5.1550 alpha+bet : -5.4291 Fermi energy: -0.0187072599 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8831 1.00000 2 -21.9423 1.00000 3 -21.5150 1.00000 4 -20.6125 1.00000 5 -11.0868 1.00000 6 -9.7022 1.00000 7 -9.6162 1.00000 8 -8.4869 1.00000 9 -8.2621 1.00000 10 -7.7958 1.00000 11 -7.7915 1.00000 12 -7.7866 1.00000 13 -7.7806 1.00000 14 -7.7780 1.00000 15 -7.7742 1.00000 16 -7.4511 1.00000 17 -7.2658 1.00000 18 -7.1594 1.00000 19 -7.1288 1.00000 20 -7.0977 1.00000 21 -6.8678 1.00000 22 -6.8563 1.00000 23 -6.8522 1.00000 24 -6.7561 1.00000 25 -6.7128 1.00000 26 -6.7120 1.00000 27 -6.7082 1.00000 28 -6.7025 1.00000 29 -6.6935 1.00000 30 -6.6913 1.00000 31 -6.6870 1.00000 32 -6.6823 1.00000 33 -6.4941 1.00000 34 -6.2498 1.00000 35 -6.2476 1.00000 36 -6.2383 1.00000 37 -5.9712 1.00000 38 -5.9565 1.00000 39 -5.9549 1.00000 40 -5.9493 1.00000 41 -5.9449 1.00000 42 -5.9428 1.00000 43 -5.9424 1.00000 44 -5.9368 1.00000 45 -5.9338 1.00000 46 -5.9316 1.00000 47 -5.9307 1.00000 48 -5.9291 1.00000 49 -5.9276 1.00000 50 -5.9248 1.00000 51 -5.9199 1.00000 52 -5.8529 1.00000 53 -5.8399 1.00000 54 -5.8367 1.00000 55 -5.7847 1.00000 56 -5.7812 1.00000 57 -5.7785 1.00000 58 -5.7771 1.00000 59 -5.7737 1.00000 60 -5.7700 1.00000 61 -5.6118 1.00000 62 -5.5882 1.00000 63 -5.5875 1.00000 64 -5.5833 1.00000 65 -5.5780 1.00000 66 -5.5742 1.00000 67 -5.4684 1.00000 68 -5.4621 1.00000 69 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-.352E+01 0.374E-02 0.960E-02 0.697E-02 ----------------------------------------------------------------------------------------------- -.482E+02 0.742E+01 -.102E+02 0.284E-13 -.853E-13 -.682E-11 0.482E+02 -.736E+01 0.855E+01 0.247E-02 -.568E-01 0.162E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00652 6.36837 0.01909 0.005918 0.000969 -0.013216 9.62218 8.76816 0.01178 0.004382 -0.004361 0.000052 8.23803 6.36902 0.01837 -0.005554 -0.005692 -0.036129 6.84927 8.76954 0.01793 -0.003432 -0.000925 -0.022258 12.39318 3.96633 0.02182 0.003829 -0.005616 -0.015178 11.01002 1.56477 0.02829 -0.003136 -0.003630 -0.017410 9.62336 3.96644 0.02043 -0.000614 -0.007456 -0.026427 2.69606 1.56840 0.02497 -0.002981 0.000702 -0.003390 15.16354 8.76819 0.02083 -0.000055 -0.001974 -0.017783 13.77564 6.36800 0.01530 0.002227 0.000477 -0.014197 12.39228 8.76651 0.01806 0.001422 -0.003942 -0.003106 5.46271 6.36880 0.01266 -0.005284 -0.004224 -0.031660 8.23563 1.56259 0.02412 -0.001324 -0.005639 -0.014358 6.85110 3.96452 0.01561 -0.003141 -0.003349 -0.016433 5.46308 1.56519 0.02802 0.008449 -0.000734 0.006110 4.07743 3.96432 0.02341 0.001595 -0.000315 -0.012107 12.39304 7.16405 2.31591 0.006214 0.000533 0.003450 11.01092 4.76286 2.31443 0.014996 -0.002788 -0.028461 9.62576 7.16648 2.31295 -0.000759 0.007393 -0.025944 13.78066 4.76318 2.31346 0.012048 0.005806 -0.006596 11.01009 9.56356 2.31868 0.002678 0.000805 0.006259 4.09078 2.36861 2.33677 0.002116 0.011600 -0.003953 8.24225 9.57057 2.30993 0.001856 0.018252 -0.011922 12.40562 2.36532 2.32396 0.010357 0.007768 -0.003776 8.23998 4.76035 2.30596 0.002850 0.013215 -0.041715 6.85063 7.16583 2.30055 0.000139 0.010263 -0.033260 5.46754 4.76144 2.30499 -0.005750 0.006502 -0.002512 15.16324 7.16334 2.30598 0.003552 0.000993 -0.010612 9.62433 2.36147 2.31590 0.008119 -0.003117 -0.026030 13.77748 9.56545 2.32155 0.005582 -0.002301 -0.010147 6.85125 2.36429 2.32180 -0.004336 0.003084 -0.007479 16.55294 9.56775 2.31979 0.004969 0.001651 -0.012334 5.47487 3.16676 4.59374 0.016062 0.028014 0.025115 4.07596 5.56180 4.55140 0.013401 0.007349 0.013397 2.70150 3.16164 4.59105 0.030736 0.017937 0.017061 12.39185 5.55683 4.57150 0.014127 0.003880 -0.007907 6.84804 0.76050 4.58601 0.009201 0.007773 -0.010191 11.00924 7.96272 4.57899 0.003907 0.015108 -0.008197 4.08152 0.76401 4.58414 0.008648 0.020456 -0.000218 13.78186 7.96991 4.56962 0.005568 -0.001008 -0.002047 9.63313 5.55901 4.56045 0.004690 0.025058 -0.049779 8.24887 3.15236 4.56016 -0.010419 0.029320 -0.038789 6.86073 5.57072 4.53524 0.010258 -0.001230 0.001335 11.02325 3.14765 4.56767 0.008906 0.012749 -0.031619 8.23645 7.98610 4.55010 0.004073 0.008393 -0.025541 1.31399 0.76754 4.58440 0.004819 0.012248 -0.014795 5.46600 7.97942 4.55589 0.007289 -0.006245 -0.018041 9.62714 0.76247 4.58279 -0.001314 0.008208 -0.017255 6.84380 3.96058 6.81098 0.032986 -0.010824 0.052571 5.45731 1.54462 6.89309 0.019509 0.036311 -0.007462 4.05063 3.97506 6.87783 0.052286 0.029728 0.057271 8.23985 1.54975 6.87675 0.014017 0.028842 -0.024169 5.47013 6.39553 6.79404 0.022962 -0.004621 0.026064 15.16459 8.76599 6.88558 0.005879 0.018750 -0.026809 13.76535 6.37609 6.84536 0.031955 0.004929 0.020356 12.39329 8.76151 6.88696 0.016822 0.023517 -0.010766 2.69156 1.55737 6.89463 0.011870 0.017574 -0.005936 12.39234 3.95975 6.88553 0.012337 0.016428 -0.030811 11.01261 1.55524 6.89045 -0.005427 0.021502 -0.020863 9.66139 3.95595 6.82966 0.004654 0.032123 -0.061459 9.62941 8.77304 6.88449 -0.006656 -0.001073 -0.033616 8.27284 6.40954 6.80270 -0.017191 -0.014781 -0.003537 6.85601 8.77443 6.88047 0.013264 -0.004431 -0.047581 11.01663 6.36479 6.88467 -0.007236 0.018935 -0.049179 8.20635 3.83258 9.25731 0.459369 -0.431349 -0.024380 8.02348 5.31590 8.88960 0.003154 0.273190 -0.143586 5.55175 4.75501 9.41770 0.330696 -0.045866 0.003442 4.63537 5.99231 9.36245 -0.100122 -0.109734 -0.045934 7.51955 4.48438 9.05179 -0.889958 -0.005983 0.014437 4.61326 5.01259 9.39295 -0.348510 0.004726 0.146886 8.77423 3.86979 11.23792 -0.546007 0.112575 0.544758 6.62142 5.11188 11.74134 0.295056 0.027832 0.066727 7.41493 3.90149 11.78705 0.397405 -0.260258 0.223567 ----------------------------------------------------------------------------------- total drift: -0.000012 0.001896 -0.002887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8963310278 eV energy without entropy= -454.8967187402 energy(sigma->0) = -454.89646027 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.792 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 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.204 7.792 15 0.375 0.215 7.201 7.791 16 0.376 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.196 7.836 25 0.366 0.275 7.198 7.838 26 0.366 0.274 7.199 7.839 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.838 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.840 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.199 7.788 50 0.374 0.212 7.210 7.795 51 0.361 0.212 7.206 7.779 52 0.375 0.213 7.209 7.797 53 0.376 0.219 7.217 7.812 54 0.375 0.215 7.203 7.793 55 0.377 0.217 7.206 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.216 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.378 0.217 7.218 7.813 61 0.377 0.218 7.199 7.794 62 0.383 0.223 7.221 7.826 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.177 0.660 0.369 2.206 66 1.157 0.649 0.353 2.159 67 1.181 0.663 0.357 2.200 68 1.174 0.627 0.348 2.149 69 0.148 0.643 0.000 0.790 70 0.148 0.638 0.000 0.786 71 0.155 0.621 0.000 0.777 72 0.156 0.621 0.000 0.777 73 0.522 0.694 0.108 1.325 -------------------------------------------------- tot 29.51 21.46 462.41 513.39 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 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5810.565 User time (sec): 4800.919 System time (sec): 1009.646 Elapsed time (sec): 5815.997 Maximum memory used (kb): 214248. Average memory used (kb): N/A Minor page faults: 215031 Major page faults: 0 Voluntary context switches: 3504