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 2024.09.29 10:28:37 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 3 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 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 17 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 20 2.77 24 2.77 21 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 27 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 18 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 22 2.76 49 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 51 2.77 46 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 21 2.77 42 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 33 2.77 47 2.77 41 2.78 42 2.78 34 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 18 2.78 60 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.78 60 2.79 51 2.79 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 53 2.79 49 2.79 33 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 66 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.13 61 2.74 45 2.75 64 2.75 63 2.76 41 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.536 0.412 0.322- 69 1.01 66 1.61 66 0.455 0.565 0.300- 69 1.02 65 1.61 62 2.13 49 2.73 60 2.78 67 0.248 0.506 0.328- 70 0.98 68 1.54 68 0.104 0.640 0.328- 70 0.98 67 1.54 69 0.440 0.496 0.319- 65 1.01 66 1.02 70 0.151 0.541 0.320- 68 0.98 67 0.98 71 0.600 0.360 0.380- 72 0.338 0.491 0.394- 73 0.480 0.430 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660879290 0.663064360 0.000648610 0.411095440 0.913028210 0.000517900 0.411025160 0.663112810 0.000581090 0.160825790 0.913112840 0.000804660 0.910912240 0.412911980 0.000686340 0.911209990 0.162720290 0.001013070 0.661127850 0.412881430 0.000703690 0.161081430 0.163093120 0.000780010 0.910898190 0.913028360 0.000966330 0.910620960 0.663183880 0.000533870 0.660888170 0.912925300 0.000745620 0.160842250 0.663088650 0.000481460 0.661102160 0.162681700 0.000879820 0.411184960 0.412789630 0.000610180 0.411096060 0.162820750 0.000912020 0.161025250 0.412837490 0.000580770 0.744492280 0.745874140 0.079761080 0.744862400 0.495604000 0.079659200 0.494585070 0.746193200 0.079583140 0.994569630 0.495858120 0.079456960 0.494695240 0.995805590 0.079937570 0.244960700 0.246221650 0.079972210 0.244653780 0.996412740 0.079608660 0.995120670 0.245808540 0.079943620 0.494710290 0.495809170 0.079423740 0.244409810 0.745950360 0.079478130 0.244629150 0.495747660 0.079354440 0.994562360 0.745711260 0.079635820 0.744922630 0.245483600 0.079834200 0.744471780 0.995812400 0.080026480 0.494654290 0.245844850 0.079887350 0.994859580 0.995460770 0.080218780 0.328513960 0.328713550 0.157569970 0.077867470 0.578562890 0.156721350 0.078257330 0.328605130 0.157604600 0.828035520 0.578289980 0.157249190 0.578092090 0.078874150 0.157862040 0.577996620 0.828970180 0.157626590 0.327932040 0.079223990 0.157732490 0.827791900 0.829402010 0.157476990 0.578834570 0.578597540 0.156946630 0.579028990 0.328362590 0.157169910 0.328342620 0.578869470 0.156547190 0.829189800 0.327712680 0.157434540 0.327122560 0.830770130 0.156821700 0.078065050 0.078964010 0.157821310 0.078135390 0.828808320 0.157646360 0.828366720 0.078628170 0.157919860 0.411877480 0.411088550 0.235303750 0.411685270 0.160959490 0.237061420 0.159978310 0.411508000 0.235838240 0.661887290 0.161459060 0.236968670 0.161116450 0.662594070 0.235084190 0.911064690 0.912012530 0.237148860 0.909537900 0.662730600 0.235551710 0.661190170 0.912106820 0.237027160 0.161307360 0.161306590 0.237040490 0.910991160 0.411692060 0.236718750 0.911558720 0.161508420 0.237176600 0.663369740 0.411364200 0.235779260 0.411345310 0.912469120 0.236796760 0.411695590 0.665107080 0.234199230 0.161514060 0.912396680 0.236885490 0.661489140 0.662146280 0.236687300 0.536021890 0.411757400 0.321817570 0.454837640 0.564883140 0.299568020 0.248418680 0.506482520 0.328294830 0.104117190 0.639566570 0.327510280 0.440124620 0.496236690 0.318514370 0.151018590 0.540896410 0.319508710 0.599864550 0.360137990 0.379901970 0.337519000 0.491353950 0.393897830 0.480085870 0.430321550 0.410122390 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66087929 0.66306436 0.00064861 0.41109544 0.91302821 0.00051790 0.41102516 0.66311281 0.00058109 0.16082579 0.91311284 0.00080466 0.91091224 0.41291198 0.00068634 0.91120999 0.16272029 0.00101307 0.66112785 0.41288143 0.00070369 0.16108143 0.16309312 0.00078001 0.91089819 0.91302836 0.00096633 0.91062096 0.66318388 0.00053387 0.66088817 0.91292530 0.00074562 0.16084225 0.66308865 0.00048146 0.66110216 0.16268170 0.00087982 0.41118496 0.41278963 0.00061018 0.41109606 0.16282075 0.00091202 0.16102525 0.41283749 0.00058077 0.74449228 0.74587414 0.07976108 0.74486240 0.49560400 0.07965920 0.49458507 0.74619320 0.07958314 0.99456963 0.49585812 0.07945696 0.49469524 0.99580559 0.07993757 0.24496070 0.24622165 0.07997221 0.24465378 0.99641274 0.07960866 0.99512067 0.24580854 0.07994362 0.49471029 0.49580917 0.07942374 0.24440981 0.74595036 0.07947813 0.24462915 0.49574766 0.07935444 0.99456236 0.74571126 0.07963582 0.74492263 0.24548360 0.07983420 0.74447178 0.99581240 0.08002648 0.49465429 0.24584485 0.07988735 0.99485958 0.99546077 0.08021878 0.32851396 0.32871355 0.15756997 0.07786747 0.57856289 0.15672135 0.07825733 0.32860513 0.15760460 0.82803552 0.57828998 0.15724919 0.57809209 0.07887415 0.15786204 0.57799662 0.82897018 0.15762659 0.32793204 0.07922399 0.15773249 0.82779190 0.82940201 0.15747699 0.57883457 0.57859754 0.15694663 0.57902899 0.32836259 0.15716991 0.32834262 0.57886947 0.15654719 0.82918980 0.32771268 0.15743454 0.32712256 0.83077013 0.15682170 0.07806505 0.07896401 0.15782131 0.07813539 0.82880832 0.15764636 0.82836672 0.07862817 0.15791986 0.41187748 0.41108855 0.23530375 0.41168527 0.16095949 0.23706142 0.15997831 0.41150800 0.23583824 0.66188729 0.16145906 0.23696867 0.16111645 0.66259407 0.23508419 0.91106469 0.91201253 0.23714886 0.90953790 0.66273060 0.23555171 0.66119017 0.91210682 0.23702716 0.16130736 0.16130659 0.23704049 0.91099116 0.41169206 0.23671875 0.91155872 0.16150842 0.23717660 0.66336974 0.41136420 0.23577926 0.41134531 0.91246912 0.23679676 0.41169559 0.66510708 0.23419923 0.16151406 0.91239668 0.23688549 0.66148914 0.66214628 0.23668730 0.53602189 0.41175740 0.32181757 0.45483764 0.56488314 0.29956802 0.24841868 0.50648252 0.32829483 0.10411719 0.63956657 0.32751028 0.44012462 0.49623669 0.31851437 0.15101859 0.54089641 0.31950871 0.59986455 0.36013799 0.37990197 0.33751900 0.49135395 0.39389783 0.48008587 0.43032155 0.41012239 position of ions in cartesian coordinates (Angst): 11.00276562 6.36643661 0.01884368 9.61909920 8.76647363 0.01504624 8.23292667 6.36690181 0.01688207 6.84485398 8.76728621 0.02337731 12.38814869 3.96458942 0.01993983 11.00452488 1.56236479 0.02943213 9.61864501 3.96429610 0.02044389 2.68999199 1.56594453 0.02266117 15.16036268 8.76647507 0.02807422 13.77228887 6.36758419 0.01551021 12.38795551 8.76548553 0.02166206 5.45904007 6.36666984 0.01398757 8.23139068 1.56199427 0.02556089 6.84704452 3.96341467 0.01772720 5.46036910 1.56332936 0.02649638 4.07381437 3.96387420 0.01687277 12.38882622 7.16153773 2.31725174 11.00556988 4.75855987 2.31429188 9.61989889 7.16460120 2.31208216 13.77545744 4.76099981 2.30841632 11.00483395 9.56126366 2.32237920 4.08077178 2.36410614 2.32338558 8.23601522 9.56709323 2.31282357 12.39542961 2.36013965 2.32255497 8.23329603 4.76052981 2.30745120 6.84488486 7.16226956 2.30903136 5.46033069 4.75993922 2.30543787 15.16042504 7.15997384 2.31361264 9.61970790 2.35701973 2.31937606 13.77411899 9.56132905 2.32496225 6.84701064 2.36048829 2.32092019 16.54819402 9.55795286 2.33054903 5.46440800 3.15615513 4.57778766 4.07054280 5.55509267 4.55313320 2.68923698 3.15511413 4.57879374 12.38606740 5.55247232 4.56846823 6.84648351 0.75731303 4.58627300 11.00354431 7.95938739 4.57943261 4.07492360 0.76067203 4.58250926 13.77539320 7.96353362 4.57508637 9.62490656 5.55542536 4.55967813 8.23989733 3.15278537 4.56616495 6.84923502 5.55803631 4.54807343 11.00980225 3.14654524 4.57385309 8.23210686 7.97666968 4.55604861 1.30323231 0.75817582 4.58508969 5.46073604 7.95783329 4.58000697 9.61988950 0.75495124 4.58795281 6.84529257 3.94708169 6.83614145 5.45658381 1.54545841 6.88720600 4.05483709 3.95110906 6.85166967 8.23331770 1.55025505 6.88451139 5.45933842 6.36192111 6.82976270 15.15657745 8.75672154 6.88974634 13.75776836 6.36323201 6.84334528 12.38676655 8.75762687 6.88621066 2.68259332 1.54879110 6.88659793 12.38226110 3.95287632 6.87725061 11.00167327 1.55072898 6.89055226 9.63508993 3.94972836 6.84995616 9.61877019 8.76110551 6.87951699 8.25141480 6.38604987 6.80405248 6.84851477 8.76040997 6.88209481 11.00443764 6.35762164 6.87633691 8.22537685 3.95350368 9.34957657 8.17414003 5.42374605 8.70317349 5.56185298 4.86301037 9.53775660 4.69974160 6.14082173 9.51496353 7.63048015 4.76463466 9.25361065 4.67275966 5.19343659 9.28249862 8.64704440 3.45787803 11.03706848 6.46583477 4.71775286 11.44368197 7.70812926 4.13174804 11.91504457 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224714E+04 (-0.2538326E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14420.510411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003029 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532165 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403515.21333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66222494 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00022211 eigenvalues EBANDS = 2469.55962669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.71355355 eV energy without entropy = 4224.71333144 energy(sigma->0) = 4224.71347952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.4327724E+04 (-0.3922716E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14420.510411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003029 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532165 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403515.21333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66222494 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00023160 eigenvalues EBANDS = -1858.16483965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.01090330 eV energy without entropy = -103.01113490 energy(sigma->0) = -103.01098050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3240407E+03 (-0.3025560E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14420.510411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003029 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532165 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403515.21333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66222494 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00967041 eigenvalues EBANDS = -2182.21495489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.05157974 eV energy without entropy = -427.06125014 energy(sigma->0) = -427.05480321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8531815E+01 (-0.8429292E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14420.510411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003029 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532165 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403515.21333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66222494 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01070925 eigenvalues EBANDS = -2190.74780868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.58339468 eV energy without entropy = -435.59410393 energy(sigma->0) = -435.58696443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.2968123E+00 (-0.2959947E+00) number of electron 674.0000009 magnetization 69.8708256 augmentation part 188.3181593 magnetization 53.6255963 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14420.510411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99541E+01 rms(broyden)= 0.99537E+01 rms(prec ) = 0.10031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532165 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403515.21333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66222494 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01079271 eigenvalues EBANDS = -2191.04470443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88020698 eV energy without entropy = -435.89099968 energy(sigma->0) = -435.88380455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4617386E+02 (-0.1121210E+02) number of electron 674.0000009 magnetization 67.2588813 augmentation part 199.4042455 magnetization 50.6033182 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.845666 electrons x Angstroem Tr[quadrupol] -14407.774454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020922 eV added-field ion interaction 12.163117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73859E+01 rms(broyden)= 0.73851E+01 rms(prec ) = 0.79617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79448719 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -402679.92004669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14309315 PAW double counting = 52075.80132306 -50367.77954358 entropy T*S EENTRO = 0.00765175 eigenvalues EBANDS = -2906.95087844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.70634682 eV energy without entropy = -389.71399857 energy(sigma->0) = -389.70889740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.4313302E+03 (-0.4637383E+02) number of electron 674.0000008 magnetization 65.7795046 augmentation part 181.5286523 magnetization 46.0066776 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -6.663060 electrons x Angstroem Tr[quadrupol] -14426.660598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.298841 eV added-field ion interaction -95.834063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15145E+02 rms(broyden)= 0.15144E+02 rms(prec ) = 0.20467E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5870 1.0341 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.51938878 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403471.65659336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63498019 PAW double counting = 55827.60436908 -54150.83238169 entropy T*S EENTRO = 0.00342765 eigenvalues EBANDS = -2398.50731389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.03655650 eV energy without entropy = -821.03998416 energy(sigma->0) = -821.03769905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9963 total energy-change (2. order) : 0.3256787E+03 (-0.1097061E+02) number of electron 674.0000009 magnetization 62.8670438 augmentation part 195.5035684 magnetization 50.9281695 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.610866 electrons x Angstroem Tr[quadrupol] -14424.080281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.075915 eV added-field ion interaction 37.587633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91263E+01 rms(broyden)= 0.91259E+01 rms(prec ) = 0.10218E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 1.3714 0.3165 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.16401089 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403281.47300360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67323461 PAW double counting = 57758.94139987 -56106.37400093 entropy T*S EENTRO = -0.00432415 eigenvalues EBANDS = -2373.48274660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.35786317 eV energy without entropy = -495.35353902 energy(sigma->0) = -495.35642179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.6501274E+02 (-0.6676663E+01) number of electron 674.0000009 magnetization 59.9647741 augmentation part 199.3767769 magnetization 50.0359274 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.016518 electrons x Angstroem Tr[quadrupol] -14404.887136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030230 eV added-field ion interaction -29.785072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62479E+01 rms(broyden)= 0.62475E+01 rms(prec ) = 0.86075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 1.7055 0.6815 0.3615 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.83699063 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -402668.66310156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.29429654 PAW double counting = 60615.69982894 -58993.93912967 entropy T*S EENTRO = -0.00153868 eigenvalues EBANDS = -2827.77003916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.34512623 eV energy without entropy = -430.34358755 energy(sigma->0) = -430.34461334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.5628674E+02 (-0.3848629E+01) number of electron 674.0000009 magnetization 57.7214711 augmentation part 200.0119853 magnetization 41.5183267 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.973984 electrons x Angstroem Tr[quadrupol] -14430.812242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.113998 eV added-field ion interaction -69.619162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29272E+01 rms(broyden)= 0.29270E+01 rms(prec ) = 0.40530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 1.8335 0.6596 0.6596 0.3418 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.91913324 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403307.44628561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.56148367 PAW double counting = 61188.60083855 -59561.17983405 entropy T*S EENTRO = 0.01340941 eigenvalues EBANDS = -2102.72469828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.05838634 eV energy without entropy = -374.07179575 energy(sigma->0) = -374.06285614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.1494446E+02 (-0.1849022E+01) number of electron 674.0000009 magnetization 56.3507857 augmentation part 200.6411559 magnetization 40.7060246 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.010428 electrons x Angstroem Tr[quadrupol] -14435.784687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.367787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44429E+01 rms(broyden)= 0.44422E+01 rms(prec ) = 0.59804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 2.1605 0.6937 0.4980 0.4980 0.1224 0.2936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02007612 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403342.02631652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94107534 PAW double counting = 61820.30024179 -60197.13911152 entropy T*S EENTRO = -0.01716473 eigenvalues EBANDS = -2146.27921293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00284571 eV energy without entropy = -388.98568098 energy(sigma->0) = -388.99712413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.1467711E+02 (-0.4955327E+00) number of electron 674.0000009 magnetization 55.2881710 augmentation part 200.8295354 magnetization 40.0735800 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.073526 electrons x Angstroem Tr[quadrupol] -14430.687190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 2.593151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25483E+01 rms(broyden)= 0.25482E+01 rms(prec ) = 0.31843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 2.0308 0.5230 0.5230 0.6014 0.6014 0.1223 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24528523 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403247.37692929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55656600 PAW double counting = 62402.04034302 -60785.93317458 entropy T*S EENTRO = -0.01040165 eigenvalues EBANDS = -2221.04498963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.32573418 eV energy without entropy = -374.31533253 energy(sigma->0) = -374.32226696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.1892871E+01 (-0.2017307E+00) number of electron 674.0000009 magnetization 54.2717909 augmentation part 201.1725325 magnetization 38.2719323 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.294263 electrons x Angstroem Tr[quadrupol] -14425.682159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002533 eV added-field ion interaction 12.134123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17763E+01 rms(broyden)= 0.17763E+01 rms(prec ) = 0.22228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 2.0662 0.6477 0.6477 0.1224 0.4979 0.4370 0.4370 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78388265 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403121.80851734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22725734 PAW double counting = 62176.14953304 -60557.87409122 entropy T*S EENTRO = -0.00707904 eigenvalues EBANDS = -2356.10141548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.43286331 eV energy without entropy = -372.42578427 energy(sigma->0) = -372.43050363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.2340868E+01 (-0.1306236E+00) number of electron 674.0000009 magnetization 52.1588551 augmentation part 201.0669384 magnetization 36.2505789 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.355443 electrons x Angstroem Tr[quadrupol] -14422.362579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003696 eV added-field ion interaction 11.475383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13027E+01 rms(broyden)= 0.13027E+01 rms(prec ) = 0.14309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 2.1246 0.8249 0.8249 0.5636 0.4437 0.4437 0.1224 0.2910 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.12397891 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403064.88007742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.17784934 PAW double counting = 62253.95710582 -60636.17332428 entropy T*S EENTRO = -0.00909530 eigenvalues EBANDS = -2411.16773551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.77373171 eV energy without entropy = -374.76463642 energy(sigma->0) = -374.77069995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.6198803E+01 (-0.1568406E+00) number of electron 674.0000009 magnetization 50.0290118 augmentation part 201.0717259 magnetization 34.9260163 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.384916 electrons x Angstroem Tr[quadrupol] -14418.262826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004335 eV added-field ion interaction 7.833108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15255E+01 rms(broyden)= 0.15254E+01 rms(prec ) = 0.18216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 2.0600 0.8574 0.8574 0.6860 0.6860 0.5044 0.5044 0.1224 0.2656 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48106560 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403001.60064619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.00520967 PAW double counting = 62444.92191598 -60828.32050162 entropy T*S EENTRO = -0.01880608 eigenvalues EBANDS = -2471.63833913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.97253502 eV energy without entropy = -380.95372894 energy(sigma->0) = -380.96626633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.3995089E+01 (-0.1975858E+00) number of electron 674.0000009 magnetization 48.0360138 augmentation part 200.6388358 magnetization 32.4602455 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.150626 electrons x Angstroem Tr[quadrupol] -14420.308803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction 7.109983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12964E+01 rms(broyden)= 0.12963E+01 rms(prec ) = 0.15869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 2.1072 0.9726 0.9726 0.7201 0.7201 0.7578 0.1224 0.3611 0.3611 0.2953 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76161153 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403068.32186669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67026086 PAW double counting = 62360.32447022 -60740.64960333 entropy T*S EENTRO = -0.00657016 eigenvalues EBANDS = -2408.94349355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96762438 eV energy without entropy = -384.96105422 energy(sigma->0) = -384.96543433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10710 total energy-change (2. order) :-0.3095178E+01 (-0.1329995E+00) number of electron 674.0000009 magnetization 45.4216948 augmentation part 200.2540637 magnetization 30.1835937 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.036281 electrons x Angstroem Tr[quadrupol] -14422.494922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 0.954829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10167E+01 rms(broyden)= 0.10167E+01 rms(prec ) = 0.12432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7256 2.2580 1.3011 1.3011 0.6956 0.6956 0.7760 0.4103 0.4103 0.1224 0.2877 0.2542 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60708316 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403141.43118198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.38142034 PAW double counting = 62346.00249599 -60724.99219262 entropy T*S EENTRO = -0.00582197 eigenvalues EBANDS = -2331.82217224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.06280259 eV energy without entropy = -388.05698062 energy(sigma->0) = -388.06086193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) :-0.4305183E+01 (-0.1280824E+00) number of electron 674.0000009 magnetization 43.1688723 augmentation part 200.1458977 magnetization 28.6706643 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.083160 electrons x Angstroem Tr[quadrupol] -14423.575781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -4.173496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95142E+00 rms(broyden)= 0.95140E+00 rms(prec ) = 0.11943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.0854 2.0854 1.0515 0.7149 0.7149 0.7164 0.4552 0.4552 0.1224 0.3466 0.2628 0.2628 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47859462 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403175.36053408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.31176256 PAW double counting = 62346.75192710 -60725.80174978 entropy T*S EENTRO = -0.00634172 eigenvalues EBANDS = -2293.93921073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.36798530 eV energy without entropy = -392.36164358 energy(sigma->0) = -392.36587139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.2976229E+01 (-0.9797832E-01) number of electron 674.0000009 magnetization 41.5135236 augmentation part 200.2223009 magnetization 27.9243522 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.085464 electrons x Angstroem Tr[quadrupol] -14423.500097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -4.799120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73194E+00 rms(broyden)= 0.73193E+00 rms(prec ) = 0.88733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.1732 2.1732 0.7625 0.7625 0.9080 0.7895 0.5097 0.5097 0.1224 0.3461 0.3461 0.2861 0.2267 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85295919 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403165.62219323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.98316226 PAW double counting = 62252.16152106 -60630.87886755 entropy T*S EENTRO = -0.00920872 eigenvalues EBANDS = -2304.02915424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.34421450 eV energy without entropy = -395.33500578 energy(sigma->0) = -395.34114492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) :-0.2249586E+01 (-0.4250747E-01) number of electron 674.0000009 magnetization 39.8945816 augmentation part 200.3356828 magnetization 27.0037840 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.007580 electrons x Angstroem Tr[quadrupol] -14423.029379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.425669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66386E+00 rms(broyden)= 0.66386E+00 rms(prec ) = 0.76848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7203 2.4939 1.9029 0.8307 0.8307 0.8776 0.8776 0.5585 0.5585 0.3808 0.3808 0.1224 0.2901 0.2588 0.2484 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22662226 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403143.66038795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.13798414 PAW double counting = 62183.44178582 -60562.02580473 entropy T*S EENTRO = -0.01605236 eigenvalues EBANDS = -2330.89551399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.59380008 eV energy without entropy = -397.57774772 energy(sigma->0) = -397.58844929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10886 total energy-change (2. order) :-0.1759848E+01 (-0.3780525E-01) number of electron 674.0000009 magnetization 37.0010900 augmentation part 200.3966049 magnetization 24.8419046 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.057177 electrons x Angstroem Tr[quadrupol] -14422.574253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 3.210693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68168E+00 rms(broyden)= 0.68167E+00 rms(prec ) = 0.78808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 2.7365 1.8582 1.1030 1.1030 0.7155 0.7155 0.7816 0.7816 0.4469 0.4469 0.1224 0.3464 0.2823 0.2474 0.1929 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86289033 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403127.38623905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85276610 PAW double counting = 62150.18904563 -60528.83498421 entropy T*S EENTRO = -0.01512864 eigenvalues EBANDS = -2351.21956545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.35364856 eV energy without entropy = -399.33851992 energy(sigma->0) = -399.34860568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) :-0.2456617E+01 (-0.8108946E-01) number of electron 674.0000009 magnetization 32.8973569 augmentation part 200.4286337 magnetization 21.7771129 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.108825 electrons x Angstroem Tr[quadrupol] -14422.201609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 5.461570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75229E+00 rms(broyden)= 0.75229E+00 rms(prec ) = 0.87498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 3.1455 2.2873 1.3883 1.3883 0.7437 0.7437 0.7009 0.5707 0.5707 0.1224 0.4172 0.4172 0.3827 0.2810 0.2402 0.1933 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11351636 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403116.37510840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.18559344 PAW double counting = 62086.96242186 -60465.37512350 entropy T*S EENTRO = -0.01238523 eigenvalues EBANDS = -2365.50674708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.81026581 eV energy without entropy = -401.79788058 energy(sigma->0) = -401.80613740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12540 total energy-change (2. order) :-0.2823472E+01 (-0.1336349E+00) number of electron 674.0000009 magnetization 27.5599618 augmentation part 200.3058598 magnetization 17.9194784 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.046597 electrons x Angstroem Tr[quadrupol] -14422.977798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 2.199509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59955E+00 rms(broyden)= 0.59954E+00 rms(prec ) = 0.66868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 5.1542 2.2578 1.5642 1.5642 0.7726 0.7726 0.7721 0.5910 0.5910 0.5686 0.4011 0.4011 0.1224 0.2996 0.2801 0.2406 0.1929 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85173807 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403132.71679450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.29739783 PAW double counting = 61940.18082895 -60317.22763460 entropy T*S EENTRO = -0.01412881 eigenvalues EBANDS = -2348.20271135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.63373767 eV energy without entropy = -404.61960887 energy(sigma->0) = -404.62902807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) :-0.3616219E+01 (-0.1594765E+00) number of electron 674.0000009 magnetization 24.9769416 augmentation part 200.1583831 magnetization 17.3613558 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.038891 electrons x Angstroem Tr[quadrupol] -14424.750596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -0.907465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51124E+00 rms(broyden)= 0.51123E+00 rms(prec ) = 0.52787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 5.9428 2.2788 1.6066 1.6066 0.7823 0.7823 0.6645 0.6645 0.6075 0.6075 0.4045 0.4045 0.1224 0.2913 0.2913 0.2568 0.2358 0.1931 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74478364 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403164.80214588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50546252 PAW double counting = 61820.63221930 -60196.86466419 entropy T*S EENTRO = -0.02307951 eigenvalues EBANDS = -2314.64009904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24995642 eV energy without entropy = -408.22687691 energy(sigma->0) = -408.24226325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) :-0.1910024E+01 (-0.3442929E-01) number of electron 674.0000009 magnetization 24.1087622 augmentation part 200.1006573 magnetization 17.6465563 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159101 electrons x Angstroem Tr[quadrupol] -14425.812764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000741 eV added-field ion interaction -5.611237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48029E+00 rms(broyden)= 0.48029E+00 rms(prec ) = 0.48645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 6.0412 2.3001 1.6194 1.6194 0.7849 0.7849 0.6144 0.6144 0.6518 0.6518 0.4036 0.4036 0.1224 0.2852 0.2852 0.2599 0.2319 0.1931 0.2013 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.04031473 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403183.06880617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85680007 PAW double counting = 61769.93044837 -60145.91199870 entropy T*S EENTRO = -0.02837686 eigenvalues EBANDS = -2292.17592812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15997994 eV energy without entropy = -410.13160308 energy(sigma->0) = -410.15052099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.6331880E+00 (-0.5049880E-02) number of electron 674.0000009 magnetization 23.5560777 augmentation part 200.0837691 magnetization 17.5186511 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.219034 electrons x Angstroem Tr[quadrupol] -14426.195124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction -9.032018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47851E+00 rms(broyden)= 0.47851E+00 rms(prec ) = 0.48423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 5.9860 2.2873 1.6132 1.6132 0.7839 0.7839 0.6606 0.6606 0.6113 0.6113 0.4078 0.4078 0.1870 0.1224 0.2983 0.2983 0.2730 0.2375 0.1931 0.2014 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61887049 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403190.66177334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29758597 PAW double counting = 61751.02289575 -60126.89842300 entropy T*S EENTRO = -0.02904331 eigenvalues EBANDS = -2281.34084720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79316790 eV energy without entropy = -410.76412459 energy(sigma->0) = -410.78348680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.2348662E+00 (-0.2138989E-02) number of electron 674.0000009 magnetization 23.6623094 augmentation part 200.0761321 magnetization 17.8955165 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.248325 electrons x Angstroem Tr[quadrupol] -14426.468415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001804 eV added-field ion interaction -10.980752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47922E+00 rms(broyden)= 0.47922E+00 rms(prec ) = 0.48444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 5.8362 2.2740 1.5903 1.5903 0.8579 0.7850 0.7850 0.6610 0.6610 0.6172 0.6172 0.4321 0.4321 0.1224 0.3300 0.3300 0.2731 0.2465 0.2465 0.1930 0.1990 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.66973650 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403195.07261431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09738226 PAW double counting = 61739.35948321 -60115.16768104 entropy T*S EENTRO = -0.02945420 eigenvalues EBANDS = -2275.08245323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02803409 eV energy without entropy = -410.99857988 energy(sigma->0) = -411.01821602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.2084281E-02 (-0.3142531E-03) number of electron 674.0000009 magnetization 25.1013974 augmentation part 200.0772788 magnetization 19.2766893 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.244833 electrons x Angstroem Tr[quadrupol] -14426.420621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001754 eV added-field ion interaction -10.826330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47799E+00 rms(broyden)= 0.47799E+00 rms(prec ) = 0.48339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 5.7733 2.2930 1.6110 1.5699 1.5699 0.7919 0.7919 0.6470 0.6470 0.6443 0.6443 0.4709 0.4709 0.3838 0.3838 0.1224 0.2896 0.2896 0.2594 0.2383 0.1930 0.1998 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82420930 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403194.31262947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09286173 PAW double counting = 61740.58151574 -60116.39735477 entropy T*S EENTRO = -0.02943765 eigenvalues EBANDS = -2275.98684999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03011837 eV energy without entropy = -411.00068071 energy(sigma->0) = -411.02030582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12116 total energy-change (2. order) : 0.2419759E+00 (-0.2756829E-02) number of electron 674.0000009 magnetization 28.1092086 augmentation part 200.1113260 magnetization 21.4720957 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.190314 electrons x Angstroem Tr[quadrupol] -14425.989769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction -8.415551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46212E+00 rms(broyden)= 0.46212E+00 rms(prec ) = 0.46672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0061 5.8962 3.9652 2.3871 1.5272 1.5272 0.9398 0.9398 0.7736 0.7736 0.6167 0.6167 0.6149 0.6149 0.4108 0.4108 0.1224 0.3651 0.3110 0.2779 0.2530 0.2393 0.1930 0.1996 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.23568161 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403185.67863835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28929904 PAW double counting = 61738.62699307 -60114.41419369 entropy T*S EENTRO = -0.02694599 eigenvalues EBANDS = -2287.01790492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78814250 eV energy without entropy = -410.76119651 energy(sigma->0) = -410.77916050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14947 total energy-change (2. order) :-0.3374209E+00 (-0.8764327E-02) number of electron 674.0000009 magnetization 31.0813269 augmentation part 200.1503549 magnetization 22.8546093 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.103647 electrons x Angstroem Tr[quadrupol] -14425.357430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction -4.583173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48477E+00 rms(broyden)= 0.48476E+00 rms(prec ) = 0.51055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 5.8564 5.4751 2.4410 1.5181 1.5181 1.0348 1.0348 0.7696 0.7696 0.6315 0.6315 0.6008 0.6008 0.4168 0.4168 0.1224 0.3407 0.3407 0.3011 0.2836 0.2488 0.2396 0.1930 0.1996 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06880525 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403171.50614592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14889329 PAW double counting = 61728.03951694 -60103.67121531 entropy T*S EENTRO = -0.01504381 eigenvalues EBANDS = -2305.38794062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12556344 eV energy without entropy = -411.11051963 energy(sigma->0) = -411.12054884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14368 total energy-change (2. order) :-0.1569788E+00 (-0.5991100E-02) number of electron 674.0000009 magnetization 31.4976330 augmentation part 200.1580347 magnetization 22.1853928 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.041132 electrons x Angstroem Tr[quadrupol] -14424.504537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.818822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52919E+00 rms(broyden)= 0.52919E+00 rms(prec ) = 0.55439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 5.8016 5.8512 2.4533 1.5182 1.5182 1.0408 1.0408 0.7689 0.7689 0.6338 0.6338 0.6008 0.6008 0.4169 0.4169 0.1224 0.3428 0.3428 0.3023 0.2833 0.2489 0.2397 0.1930 0.1996 0.1719 0.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83342100 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403155.89256971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22645748 PAW double counting = 61738.97125541 -60114.56317905 entropy T*S EENTRO = -0.01178627 eigenvalues EBANDS = -2324.04370788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28254227 eV energy without entropy = -411.27075600 energy(sigma->0) = -411.27861351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.1250694E-01 (-0.1827246E-03) number of electron 674.0000009 magnetization 23.3842998 augmentation part 200.1605638 magnetization 13.9533758 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.029711 electrons x Angstroem Tr[quadrupol] -14424.348661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.313788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53912E+00 rms(broyden)= 0.53912E+00 rms(prec ) = 0.56299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 6.7975 2.3514 1.9619 1.9619 1.5399 1.5399 1.0662 1.0662 0.7747 0.7747 0.6409 0.6409 0.5620 0.5016 0.5016 0.4929 0.3990 0.3990 0.1224 0.3055 0.2810 0.2508 0.2396 0.1930 0.1996 0.2086 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33847887 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403153.10531950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23878349 PAW double counting = 61741.37845483 -60116.96942815 entropy T*S EENTRO = -0.01216272 eigenvalues EBANDS = -2327.36142278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29504921 eV energy without entropy = -411.28288649 energy(sigma->0) = -411.29099497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17474 total energy-change (2. order) :-0.1171885E+01 (-0.3248305E-01) number of electron 674.0000009 magnetization 14.1127528 augmentation part 200.0652784 magnetization 7.9660683 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.300694 electrons x Angstroem Tr[quadrupol] -14428.147231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002645 eV added-field ion interaction -7.016335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54515E+00 rms(broyden)= 0.54513E+00 rms(prec ) = 0.59361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 8.9745 2.6401 2.6401 2.3235 1.5456 1.5456 1.2156 1.2156 0.7783 0.7783 0.6789 0.6789 0.5540 0.5540 0.5348 0.5348 0.4034 0.4034 0.1224 0.3085 0.2902 0.2767 0.2498 0.2392 0.1996 0.1930 0.1719 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63331276 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403215.64648750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89522832 PAW double counting = 61698.65927999 -60074.19256579 entropy T*S EENTRO = -0.02182169 eigenvalues EBANDS = -2258.99144752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46693468 eV energy without entropy = -412.44511299 energy(sigma->0) = -412.45966078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17668 total energy-change (2. order) :-0.1575590E+01 (-0.5130821E-01) number of electron 674.0000009 magnetization 14.6058316 augmentation part 199.2199706 magnetization 12.2727101 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.681051 electrons x Angstroem Tr[quadrupol] -14432.069089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013570 eV added-field ion interaction -19.955520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95167E+00 rms(broyden)= 0.94910E+00 rms(prec ) = 0.10763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 8.9558 2.6079 2.6079 2.2987 1.5256 1.5256 1.2285 1.2285 0.7782 0.7782 0.6807 0.6807 0.5546 0.5546 0.5296 0.5296 0.4032 0.4032 0.1224 0.0493 0.3083 0.2901 0.2764 0.2499 0.2392 0.1996 0.1930 0.1719 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.68320306 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403274.66508861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97118379 PAW double counting = 61638.71907707 -60014.42853067 entropy T*S EENTRO = -0.00659720 eigenvalues EBANDS = -2187.51333852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04252435 eV energy without entropy = -414.03592714 energy(sigma->0) = -414.04032528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13760 total energy-change (2. order) :-0.4706526E+00 (-0.3543716E-02) number of electron 674.0000009 magnetization 8.9245740 augmentation part 199.2007989 magnetization 6.4245774 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.685426 electrons x Angstroem Tr[quadrupol] -14432.180370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013745 eV added-field ion interaction -20.083729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97850E+00 rms(broyden)= 0.97840E+00 rms(prec ) = 0.11072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 10.5639 2.8473 2.8473 2.2428 1.6127 1.6127 1.1442 1.1442 0.7774 0.7774 0.7014 0.7014 0.4370 0.4370 0.5551 0.5551 0.5655 0.4030 0.4030 0.4290 0.1224 0.3077 0.2910 0.2752 0.2502 0.2393 0.1996 0.1930 0.1719 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.55481915 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403282.19065575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74336825 PAW double counting = 61645.97683723 -60021.71297833 entropy T*S EENTRO = -0.00789847 eigenvalues EBANDS = -2180.07423580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51317698 eV energy without entropy = -414.50527851 energy(sigma->0) = -414.51054416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16955 total energy-change (2. order) : 0.3827100E+00 (-0.2227493E-01) number of electron 674.0000009 magnetization 3.1509708 augmentation part 200.0410538 magnetization 1.8223031 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.606353 electrons x Angstroem Tr[quadrupol] -14431.057311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010756 eV added-field ion interaction -37.667267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53849E+00 rms(broyden)= 0.53433E+00 rms(prec ) = 0.62321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 13.2385 2.8546 2.8546 2.1438 1.6163 1.6163 1.1810 1.1810 0.7805 0.7805 0.7222 0.7222 0.4417 0.4417 0.5461 0.5461 0.5545 0.4407 0.4063 0.4063 0.1224 0.3359 0.3055 0.2784 0.2497 0.2497 0.2403 0.1996 0.1930 0.1718 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.97426907 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403252.96641783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49776859 PAW double counting = 61631.10172460 -60006.97179336 entropy T*S EENTRO = 0.01380208 eigenvalues EBANDS = -2190.97738684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13046696 eV energy without entropy = -414.14426904 energy(sigma->0) = -414.13506765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16511 total energy-change (2. order) :-0.3876999E+00 (-0.1201866E-01) number of electron 674.0000009 magnetization 2.4752625 augmentation part 200.0678802 magnetization 2.0136989 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.720126 electrons x Angstroem Tr[quadrupol] -14431.859282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015171 eV added-field ion interaction -55.477998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43907E+00 rms(broyden)= 0.43887E+00 rms(prec ) = 0.52456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1554 13.8577 2.8142 2.8142 2.0896 1.6455 1.6455 1.1899 1.1899 0.7829 0.7829 0.7334 0.7334 0.4804 0.4804 0.5990 0.5328 0.5328 0.4503 0.4148 0.4148 0.1224 0.3437 0.2988 0.2733 0.2539 0.2539 0.2571 0.2384 0.1930 0.1996 0.1719 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.15912333 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403270.13934229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10865320 PAW double counting = 61624.06703650 -60000.31040839 entropy T*S EENTRO = 0.00625210 eigenvalues EBANDS = -2155.60704809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51816690 eV energy without entropy = -414.52441900 energy(sigma->0) = -414.52025094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14375 total energy-change (2. order) :-0.2488175E+00 (-0.2510107E-02) number of electron 674.0000009 magnetization 3.4110674 augmentation part 199.3022377 magnetization 3.1878462 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.784259 electrons x Angstroem Tr[quadrupol] -14432.084897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017994 eV added-field ion interaction -65.098625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78115E+00 rms(broyden)= 0.77857E+00 rms(prec ) = 0.91484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 13.3363 2.8289 2.8289 2.0542 1.6712 1.6712 1.1776 1.1776 0.7856 0.7856 0.7308 0.7308 0.5594 0.5594 0.6405 0.5244 0.5244 0.4336 0.4092 0.4092 0.1224 0.3166 0.2600 0.2600 0.2893 0.2755 0.2519 0.2389 0.1996 0.1930 0.1719 0.1827 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.53567343 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403280.70263427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92122630 PAW double counting = 61642.75718670 -60019.26789019 entropy T*S EENTRO = 0.03744981 eigenvalues EBANDS = -2135.24556292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76698441 eV energy without entropy = -414.80443422 energy(sigma->0) = -414.77946768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12237 total energy-change (2. order) : 0.3816543E+00 (-0.1042052E-02) number of electron 674.0000009 magnetization 1.6839641 augmentation part 199.9670063 magnetization 1.2917085 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.744533 electrons x Angstroem Tr[quadrupol] -14431.541375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016217 eV added-field ion interaction -64.022510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35749E+00 rms(broyden)= 0.35453E+00 rms(prec ) = 0.42228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 17.7594 2.6869 2.6869 1.9414 1.6405 1.6405 1.6215 1.6215 0.8541 0.8541 0.7896 0.7896 0.5384 0.5384 0.5841 0.5841 0.5289 0.5181 0.5181 0.4092 0.4092 0.1224 0.3257 0.3048 0.3048 0.2733 0.2532 0.2394 0.1996 0.1930 0.1719 0.1874 0.1841 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.61356485 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403268.66043785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16482718 PAW double counting = 61669.00152155 -60045.69438644 entropy T*S EENTRO = 0.00208307 eigenvalues EBANDS = -2148.01006922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38533012 eV energy without entropy = -414.38741319 energy(sigma->0) = -414.38602448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15862 total energy-change (2. order) :-0.8962050E+00 (-0.6721730E-02) number of electron 674.0000009 magnetization 2.6771872 augmentation part 199.3208635 magnetization 2.6352280 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.867410 electrons x Angstroem Tr[quadrupol] -14432.234815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022012 eV added-field ion interaction -69.412635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76739E+00 rms(broyden)= 0.76571E+00 rms(prec ) = 0.90256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 18.8613 2.7073 2.7073 2.0823 2.0823 1.5861 1.5861 1.4594 0.9111 0.9111 0.7834 0.7834 0.6370 0.6370 0.4872 0.4872 0.5870 0.5304 0.5304 0.4090 0.4090 0.1224 0.3512 0.3512 0.3119 0.2884 0.2714 0.2511 0.2394 0.1996 0.1930 0.1719 0.1878 0.1720 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.21764591 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403268.26844610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29703263 PAW double counting = 61665.88819848 -60042.95442168 entropy T*S EENTRO = 0.04193307 eigenvalues EBANDS = -2142.70104422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28153516 eV energy without entropy = -415.32346823 energy(sigma->0) = -415.29551285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14673 total energy-change (2. order) : 0.3641038E+00 (-0.3119732E-02) number of electron 674.0000009 magnetization 1.7054888 augmentation part 200.0722719 magnetization 1.4966226 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.808513 electrons x Angstroem Tr[quadrupol] -14431.442926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019124 eV added-field ion interaction -64.699506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25658E+00 rms(broyden)= 0.25087E+00 rms(prec ) = 0.29422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 20.9704 2.5307 2.5307 2.2681 2.2681 1.5891 1.5891 1.4206 0.9735 0.9735 0.7818 0.7818 0.7029 0.7029 0.5496 0.5496 0.4711 0.4711 0.5662 0.4177 0.4177 0.4204 0.4204 0.1224 0.3051 0.2881 0.2881 0.2623 0.2545 0.2394 0.1996 0.1930 0.1719 0.1854 0.1706 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.93366229 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403242.40925828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31067940 PAW double counting = 61708.93387937 -60086.51812518 entropy T*S EENTRO = 0.00209712 eigenvalues EBANDS = -2172.36793283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91743138 eV energy without entropy = -414.91952850 energy(sigma->0) = -414.91813042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13130 total energy-change (2. order) :-0.5920667E+00 (-0.1331542E-02) number of electron 674.0000009 magnetization 1.3581790 augmentation part 200.0283482 magnetization 1.4418353 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.814924 electrons x Angstroem Tr[quadrupol] -14431.590394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019429 eV added-field ion interaction -62.781098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21097E+00 rms(broyden)= 0.21083E+00 rms(prec ) = 0.24390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 20.9645 2.5325 2.5325 2.2687 2.2687 1.5970 1.5970 1.4109 0.9790 0.9790 0.7817 0.7817 0.7039 0.7039 0.5496 0.5496 0.4700 0.4700 0.5595 0.4175 0.4175 0.4230 0.4230 0.1224 0.3053 0.2874 0.2874 0.2614 0.2550 0.2394 0.0397 0.1996 0.1930 0.1719 0.1853 0.1706 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.85176544 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403236.75449927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61777604 PAW double counting = 61713.13625287 -60090.93188007 entropy T*S EENTRO = -0.00051161 eigenvalues EBANDS = -2179.62596825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50949811 eV energy without entropy = -415.50898650 energy(sigma->0) = -415.50932757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.1839366E+00 (-0.3558919E-03) number of electron 674.0000009 magnetization 1.3761047 augmentation part 199.9154503 magnetization 1.7984303 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.815821 electrons x Angstroem Tr[quadrupol] -14431.683972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019471 eV added-field ion interaction -60.416118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27998E+00 rms(broyden)= 0.27961E+00 rms(prec ) = 0.31760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 21.7650 2.4939 2.4939 2.2398 2.2398 1.6028 1.6028 1.5620 1.0058 1.0058 0.7823 0.7823 0.7166 0.7166 0.5511 0.5511 0.5828 0.4674 0.4674 0.1613 0.4269 0.4269 0.4149 0.4149 0.1224 0.3158 0.3022 0.3022 0.2735 0.2524 0.2404 0.2404 0.1996 0.1930 0.1719 0.1857 0.1708 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.21670326 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403233.28592775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39608587 PAW double counting = 61711.91215761 -60089.75625307 entropy T*S EENTRO = 0.00002031 eigenvalues EBANDS = -2185.37378769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69343472 eV energy without entropy = -415.69345503 energy(sigma->0) = -415.69344149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3042706E-01 (-0.3599635E-03) number of electron 674.0000009 magnetization 1.5793583 augmentation part 199.9521756 magnetization 1.8962771 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.823958 electrons x Angstroem Tr[quadrupol] -14431.856977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019862 eV added-field ion interaction -58.560348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25296E+00 rms(broyden)= 0.25295E+00 rms(prec ) = 0.28707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 21.7190 2.5076 2.5076 2.1736 2.1736 1.6899 1.6899 1.5985 1.0346 1.0346 0.7830 0.7830 0.7247 0.7247 0.2864 0.5491 0.5491 0.4718 0.4718 0.5448 0.4752 0.4752 0.4013 0.4013 0.3628 0.3110 0.3110 0.1224 0.2803 0.2610 0.2525 0.2395 0.1996 0.1930 0.1719 0.1899 0.1847 0.1706 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.07208281 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403234.61659211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35829619 PAW double counting = 61709.86634710 -60087.68590487 entropy T*S EENTRO = -0.00068641 eigenvalues EBANDS = -2185.91497123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72386178 eV energy without entropy = -415.72317537 energy(sigma->0) = -415.72363298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.9317755E-01 (-0.3444310E-03) number of electron 674.0000009 magnetization 2.2270319 augmentation part 199.9146459 magnetization 2.6155146 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.821908 electrons x Angstroem Tr[quadrupol] -14431.768408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019763 eV added-field ion interaction -58.414598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29497E+00 rms(broyden)= 0.29493E+00 rms(prec ) = 0.32928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 21.5492 2.4975 2.4975 2.0945 2.0945 1.8177 1.8177 1.5925 1.0570 1.0570 0.7839 0.7839 0.7332 0.7332 0.4101 0.5556 0.5556 0.4761 0.4761 0.5174 0.5174 0.5046 0.4043 0.4043 0.3500 0.3500 0.1224 0.3119 0.2820 0.2683 0.2483 0.2397 0.2331 0.1996 0.1930 0.1710 0.1710 0.1858 0.1718 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.21793133 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403231.51061513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22125928 PAW double counting = 61710.14129435 -60087.98645463 entropy T*S EENTRO = 0.00197578 eigenvalues EBANDS = -2189.09999705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81703934 eV energy without entropy = -415.81901511 energy(sigma->0) = -415.81769793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12161 total energy-change (2. order) :-0.1494479E+00 (-0.1216289E-02) number of electron 674.0000009 magnetization 1.7383891 augmentation part 199.6008921 magnetization 0.9245343 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.818946 electrons x Angstroem Tr[quadrupol] -14431.698764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019621 eV added-field ion interaction -55.760661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55027E+00 rms(broyden)= 0.54790E+00 rms(prec ) = 0.63174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 22.0217 2.4135 2.4135 2.2989 2.0339 2.0339 1.6677 1.6677 1.1772 1.1772 0.7908 0.7908 0.7705 0.7705 0.3570 0.6159 0.6159 0.5692 0.5430 0.5430 0.4631 0.4631 0.4082 0.4082 0.4140 0.3456 0.1224 0.3114 0.2764 0.2716 0.2716 0.2551 0.2394 0.2360 0.1996 0.1930 0.1692 0.1692 0.1849 0.1719 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.87201034 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403226.20242045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04454237 PAW double counting = 61714.55994130 -60092.48771749 entropy T*S EENTRO = 0.01607630 eigenvalues EBANDS = -2196.96648637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96648726 eV energy without entropy = -415.98256356 energy(sigma->0) = -415.97184603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14926 total energy-change (2. order) : 0.2076395E+00 (-0.2711368E-02) number of electron 674.0000009 magnetization 0.7243529 augmentation part 200.1450872 magnetization 0.5863573 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.737683 electrons x Angstroem Tr[quadrupol] -14430.724618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015920 eV added-field ion interaction -48.026602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12570E+00 rms(broyden)= 0.11839E+00 rms(prec ) = 0.13707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 22.7456 2.3686 2.3686 2.4991 2.4444 2.4444 1.5342 1.5342 1.2019 1.2019 0.7879 0.7879 0.8293 0.8293 0.3545 0.6428 0.6428 0.5542 0.5542 0.4596 0.4596 0.5146 0.5146 0.4096 0.4096 0.4273 0.1224 0.3182 0.3049 0.2789 0.2707 0.2707 0.2550 0.2392 0.2445 0.1996 0.1930 0.1694 0.1694 0.1850 0.1719 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.60977031 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403187.90878372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02145001 PAW double counting = 61729.47935370 -60107.70204324 entropy T*S EENTRO = 0.00026054 eigenvalues EBANDS = -2242.45642208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75884774 eV energy without entropy = -415.75910828 energy(sigma->0) = -415.75893459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13801 total energy-change (2. order) :-0.3828363E+00 (-0.1083848E-02) number of electron 674.0000009 magnetization 0.5494843 augmentation part 200.1693585 magnetization 0.6040143 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.701142 electrons x Angstroem Tr[quadrupol] -14430.296729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014382 eV added-field ion interaction -41.463759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95998E-01 rms(broyden)= 0.95621E-01 rms(prec ) = 0.11040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 22.8556 2.8421 2.8421 2.3748 2.3748 2.4568 1.6115 1.6115 1.0909 1.0909 0.8738 0.8738 0.7851 0.7851 0.3537 0.6869 0.6869 0.5697 0.5697 0.5640 0.5640 0.4622 0.4622 0.4360 0.4059 0.4059 0.1224 0.3481 0.3119 0.2831 0.2831 0.2737 0.2737 0.2523 0.2402 0.2383 0.1996 0.1930 0.1694 0.1694 0.1850 0.1719 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.17415123 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403164.95608881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54800356 PAW double counting = 61729.75297875 -60108.08184506 entropy T*S EENTRO = -0.00050013 eigenvalues EBANDS = -2271.77595031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14168404 eV energy without entropy = -416.14118391 energy(sigma->0) = -416.14151733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13745 total energy-change (2. order) :-0.1141851E+00 (-0.1131534E-02) number of electron 674.0000009 magnetization 0.7453216 augmentation part 200.1905443 magnetization 0.8216060 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.621991 electrons x Angstroem Tr[quadrupol] -14429.187625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011318 eV added-field ion interaction -34.927152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73943E-01 rms(broyden)= 0.73920E-01 rms(prec ) = 0.82997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 22.8026 3.8497 2.3729 2.3729 2.5609 1.9661 1.6896 1.6896 1.2461 1.2461 0.7862 0.7862 0.8391 0.8391 0.9118 0.3537 0.5922 0.5922 0.6179 0.6179 0.6005 0.6005 0.4617 0.4617 0.4497 0.4077 0.4077 0.3428 0.1224 0.3099 0.2692 0.2692 0.2716 0.2716 0.2464 0.2464 0.2393 0.1996 0.1930 0.1694 0.1694 0.1850 0.1719 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.71382218 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403130.40264608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32694755 PAW double counting = 61747.57471984 -60126.05943680 entropy T*S EENTRO = -0.00064817 eigenvalues EBANDS = -2312.60619445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25586918 eV energy without entropy = -416.25522101 energy(sigma->0) = -416.25565312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13816 total energy-change (2. order) :-0.1137853E+00 (-0.1220166E-02) number of electron 674.0000009 magnetization 0.4879365 augmentation part 200.2134983 magnetization 0.4993466 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.526744 electrons x Angstroem Tr[quadrupol] -14427.814826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008117 eV added-field ion interaction -28.007042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77278E-01 rms(broyden)= 0.77274E-01 rms(prec ) = 0.86085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 23.2261 3.7382 2.1534 2.1534 1.9638 1.8651 1.8651 1.2662 1.2662 0.3531 0.8723 0.8723 0.7172 0.7172 0.6211 0.6211 0.6105 0.6105 0.4436 0.4436 0.4083 0.3753 0.3753 0.1292 0.2541 0.2541 0.3279 0.3279 0.3027 0.1748 0.1748 0.1779 0.1719 0.1990 0.1930 0.2583 0.2430 0.2430 0.2417 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.63713295 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403091.36915281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11696868 PAW double counting = 61767.24234495 -60145.85733995 entropy T*S EENTRO = -0.00095488 eigenvalues EBANDS = -2358.33622012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36965444 eV energy without entropy = -416.36869956 energy(sigma->0) = -416.36933615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.7060670E-01 (-0.2991039E-03) number of electron 674.0000009 magnetization 0.2485481 augmentation part 200.2248647 magnetization 0.2734240 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.499531 electrons x Angstroem Tr[quadrupol] -14427.261992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007300 eV added-field ion interaction -26.560120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66570E-01 rms(broyden)= 0.66570E-01 rms(prec ) = 0.76219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 23.4141 3.7342 2.1538 2.1538 2.3123 1.9851 1.9851 1.3396 1.3396 0.3501 0.9076 0.9076 0.7292 0.7292 0.4517 0.4517 0.6490 0.6490 0.6044 0.6044 0.4765 0.3963 0.3963 0.4020 0.1290 0.2521 0.2521 0.3198 0.3198 0.3077 0.1749 0.1749 0.1779 0.1718 0.1989 0.1930 0.2583 0.2440 0.2440 0.2389 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08487285 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.77081037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02845497 PAW double counting = 61755.22878038 -60133.72268715 entropy T*S EENTRO = -0.00065822 eigenvalues EBANDS = -2373.48578033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44026114 eV energy without entropy = -416.43960292 energy(sigma->0) = -416.44004173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11454 total energy-change (2. order) :-0.8245178E-01 (-0.2775536E-03) number of electron 674.0000009 magnetization 0.2739883 augmentation part 200.2306802 magnetization 0.3009785 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.463518 electrons x Angstroem Tr[quadrupol] -14426.525210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006286 eV added-field ion interaction -24.645345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63137E-01 rms(broyden)= 0.63137E-01 rms(prec ) = 0.69915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 23.3376 3.9513 2.6128 2.1495 2.1495 1.9713 1.9713 1.4116 1.4116 0.3504 0.9027 0.9027 0.7325 0.7325 0.7219 0.7219 0.4499 0.4499 0.6024 0.6024 0.5221 0.5221 0.4010 0.4010 0.1285 0.2449 0.2449 0.3370 0.3370 0.3080 0.3036 0.1725 0.1725 0.1785 0.1719 0.1991 0.1930 0.2622 0.2433 0.2433 0.2400 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.00066242 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403062.04189549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93582268 PAW double counting = 61755.55083128 -60134.00429464 entropy T*S EENTRO = -0.00069368 eigenvalues EBANDS = -2391.16071223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52271292 eV energy without entropy = -416.52201924 energy(sigma->0) = -416.52248169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11996 total energy-change (2. order) :-0.6374592E-01 (-0.3971568E-03) number of electron 674.0000009 magnetization 0.1061766 augmentation part 200.2332145 magnetization 0.0880904 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.424653 electrons x Angstroem Tr[quadrupol] -14425.690328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005276 eV added-field ion interaction -22.578843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69422E-01 rms(broyden)= 0.69422E-01 rms(prec ) = 0.74672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 23.4104 4.7780 2.9268 2.1515 2.1515 1.6949 1.6949 1.4597 1.4597 0.3530 0.9057 0.9057 1.0544 0.9985 0.7084 0.7084 0.5950 0.5950 0.6116 0.6116 0.4383 0.4383 0.3983 0.3983 0.3707 0.2505 0.2505 0.1277 0.3331 0.3331 0.3046 0.2787 0.1714 0.1714 0.1788 0.1720 0.1993 0.1929 0.2631 0.2434 0.2434 0.2400 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.06817394 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403045.23445835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86137737 PAW double counting = 61758.86856456 -60137.29558638 entropy T*S EENTRO = -0.00062907 eigenvalues EBANDS = -2410.05146767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58645884 eV energy without entropy = -416.58582977 energy(sigma->0) = -416.58624915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12236 total energy-change (2. order) :-0.4734537E-01 (-0.4812491E-03) number of electron 674.0000009 magnetization -0.4457322 augmentation part 200.2342374 magnetization -0.4574437 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.398738 electrons x Angstroem Tr[quadrupol] -14425.098097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004651 eV added-field ion interaction -20.011270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84399E-01 rms(broyden)= 0.84399E-01 rms(prec ) = 0.88866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 23.7772 5.6667 3.0529 2.1668 2.1668 1.8629 1.8629 1.3499 1.3499 1.3130 0.3539 1.0463 0.8998 0.8998 0.7262 0.7262 0.4316 0.4316 0.5961 0.5961 0.6072 0.6072 0.5630 0.3900 0.3900 0.2500 0.2500 0.1272 0.3379 0.3379 0.3119 0.3119 0.1715 0.1715 0.1788 0.1720 0.1994 0.1930 0.2689 0.2604 0.2345 0.2394 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.63637111 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403031.83730115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79737219 PAW double counting = 61763.05722284 -60141.50212203 entropy T*S EENTRO = -0.00051499 eigenvalues EBANDS = -2425.98239891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63380421 eV energy without entropy = -416.63328921 energy(sigma->0) = -416.63363254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12128 total energy-change (2. order) :-0.4401543E-01 (-0.5286927E-03) number of electron 674.0000009 magnetization -0.7276709 augmentation part 200.2360897 magnetization -0.6451674 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.390297 electrons x Angstroem Tr[quadrupol] -14424.751240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004457 eV added-field ion interaction -19.587673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10984E+00 rms(broyden)= 0.10984E+00 rms(prec ) = 0.11340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 16.7375 4.5400 2.0118 2.0118 1.8343 1.8343 1.3999 1.3999 1.1473 1.1473 0.9564 0.9564 0.3448 0.6118 0.6118 0.6200 0.6200 0.5783 0.5245 0.4355 0.4355 0.1209 0.1209 0.3607 0.3607 0.3184 0.2902 0.2902 0.2967 0.1771 0.1722 0.1722 0.1878 0.1973 0.2187 0.2187 0.2425 0.2425 0.2498 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.06016291 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403024.45381878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73725139 PAW double counting = 61765.10354142 -60143.58850764 entropy T*S EENTRO = -0.00036372 eigenvalues EBANDS = -2433.73365196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67781964 eV energy without entropy = -416.67745591 energy(sigma->0) = -416.67769840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.5339909E-02 (-0.3362482E-03) number of electron 674.0000009 magnetization -0.7045473 augmentation part 200.2326724 magnetization -0.5702249 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.401748 electrons x Angstroem Tr[quadrupol] -14424.732377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004722 eV added-field ion interaction -20.162351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13220E+00 rms(broyden)= 0.13220E+00 rms(prec ) = 0.13481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 16.7173 4.5888 2.0300 2.0300 1.9298 1.9298 1.4808 1.4808 1.1269 1.1269 0.9829 0.9829 0.4181 0.6961 0.6059 0.6059 0.5853 0.5853 0.5253 0.4633 0.4633 0.1265 0.1265 0.3956 0.3485 0.3205 0.1687 0.1719 0.1767 0.1960 0.1960 0.2156 0.2156 0.1989 0.3014 0.2857 0.2857 0.2417 0.2417 0.2500 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.48522002 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403024.98441079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71925636 PAW double counting = 61765.07534023 -60143.57433468 entropy T*S EENTRO = -0.00013459 eigenvalues EBANDS = -2432.60166284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68315955 eV energy without entropy = -416.68302496 energy(sigma->0) = -416.68311468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) : 0.9686957E-02 (-0.2645278E-03) number of electron 674.0000009 magnetization -0.6429172 augmentation part 200.2303845 magnetization -0.5187548 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.405516 electrons x Angstroem Tr[quadrupol] -14424.668872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004811 eV added-field ion interaction -20.351437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15078E+00 rms(broyden)= 0.15078E+00 rms(prec ) = 0.15297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 16.6088 4.6401 1.8152 1.8152 1.8141 1.8141 1.5347 1.5347 1.4834 1.0500 1.0500 0.3137 0.8384 0.8384 0.4310 0.4310 0.6759 0.6258 0.5631 0.5631 0.4730 0.4730 0.4939 0.0791 0.3957 0.3529 0.3279 0.1699 0.1699 0.1724 0.1769 0.2987 0.2987 0.1980 0.2186 0.2186 0.2844 0.2664 0.2493 0.2427 0.2427 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.29604448 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403024.48096345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71756752 PAW double counting = 61765.64630849 -60144.14559645 entropy T*S EENTRO = -0.00022096 eigenvalues EBANDS = -2432.90417895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67347259 eV energy without entropy = -416.67325163 energy(sigma->0) = -416.67339893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) : 0.2319085E-01 (-0.1626221E-03) number of electron 674.0000009 magnetization -0.7057540 augmentation part 200.2288351 magnetization -0.6032238 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.407702 electrons x Angstroem Tr[quadrupol] -14424.652172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004863 eV added-field ion interaction -20.461127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16614E+00 rms(broyden)= 0.16614E+00 rms(prec ) = 0.16804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 17.1440 4.6335 1.5074 1.5074 2.0177 1.5719 1.5719 1.6960 1.6960 0.9855 0.9855 1.0815 1.0815 0.2138 0.7108 0.7108 0.7299 0.6230 0.5808 0.5808 0.5207 0.4411 0.4411 0.0738 0.4046 0.3537 0.3323 0.3323 0.1698 0.1698 0.1725 0.1771 0.1979 0.2189 0.2189 0.2951 0.2951 0.2762 0.2762 0.2474 0.2437 0.2437 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.18630250 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403024.66991276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72936746 PAW double counting = 61765.10293399 -60143.59144114 entropy T*S EENTRO = -0.00035946 eigenvalues EBANDS = -2432.60473906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65028174 eV energy without entropy = -416.64992227 energy(sigma->0) = -416.65016192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) : 0.1698250E-01 (-0.9358801E-04) number of electron 674.0000009 magnetization -0.7262982 augmentation part 200.2282837 magnetization -0.6225947 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.410609 electrons x Angstroem Tr[quadrupol] -14424.678294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004932 eV added-field ion interaction -20.607030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17909E+00 rms(broyden)= 0.17909E+00 rms(prec ) = 0.18078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 17.6050 4.7364 2.1183 1.7178 1.7178 1.6115 1.6115 1.2106 1.2106 0.8046 0.8046 1.0906 1.0906 0.7864 0.6503 0.6503 0.6197 0.5832 0.5832 0.0343 0.0343 0.5403 0.3219 0.3219 0.4392 0.4027 0.4027 0.3536 0.3225 0.3225 0.2972 0.1753 0.1753 0.1724 0.1767 0.1976 0.2193 0.2193 0.2832 0.2679 0.2527 0.2428 0.2428 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04033052 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403025.38247762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73632566 PAW double counting = 61763.64290228 -60142.12119085 entropy T*S EENTRO = -0.00039683 eigenvalues EBANDS = -2431.74635914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63329923 eV energy without entropy = -416.63290241 energy(sigma->0) = -416.63316696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8787 total energy-change (2. order) : 0.5270749E-02 (-0.1027686E-04) number of electron 674.0000009 magnetization -0.6019043 augmentation part 200.2282826 magnetization -0.4958504 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.411758 electrons x Angstroem Tr[quadrupol] -14424.692922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004960 eV added-field ion interaction -20.664709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18219E+00 rms(broyden)= 0.18219E+00 rms(prec ) = 0.18384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 12.8819 4.2023 3.2539 2.0251 2.0251 1.4649 1.4649 1.7714 1.1173 1.1173 0.8014 0.8014 0.9328 0.2371 0.6046 0.6046 0.6525 0.5982 0.5982 0.4936 0.0832 0.4272 0.3843 0.3749 0.3376 0.3376 0.3137 0.3063 0.1668 0.1668 0.1769 0.1721 0.2012 0.2107 0.2752 0.2630 0.2377 0.2433 0.2433 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.98262389 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403025.69570916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73939003 PAW double counting = 61763.36460011 -60141.84167084 entropy T*S EENTRO = -0.00038754 eigenvalues EBANDS = -2431.37444170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62802849 eV energy without entropy = -416.62764095 energy(sigma->0) = -416.62789931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12633 total energy-change (2. order) :-0.6337728E-01 (-0.4168603E-03) number of electron 674.0000009 magnetization -0.4265513 augmentation part 200.2276582 magnetization -0.3344768 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.399818 electrons x Angstroem Tr[quadrupol] -14424.532797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004677 eV added-field ion interaction -20.065499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15161E+00 rms(broyden)= 0.15161E+00 rms(prec ) = 0.15373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 12.7831 4.0878 4.4309 2.1534 2.1534 1.6170 1.6170 1.7068 1.1252 1.1252 0.8751 0.8751 0.9727 0.2758 0.6415 0.6415 0.6485 0.5908 0.5908 0.4982 0.4581 0.0930 0.3721 0.3721 0.3433 0.3433 0.3211 0.3149 0.1551 0.1642 0.1756 0.1721 0.1930 0.2092 0.2763 0.2763 0.2594 0.2367 0.2419 0.2419 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58211700 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403022.29319377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69730138 PAW double counting = 61765.74309172 -60144.22844113 entropy T*S EENTRO = -0.00045266 eigenvalues EBANDS = -2435.38939503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69140576 eV energy without entropy = -416.69095311 energy(sigma->0) = -416.69125488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13678 total energy-change (2. order) :-0.5187226E-01 (-0.5037733E-03) number of electron 674.0000009 magnetization -0.2166929 augmentation part 200.2276631 magnetization -0.1514280 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.390893 electrons x Angstroem Tr[quadrupol] -14424.385494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004470 eV added-field ion interaction -19.617585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11848E+00 rms(broyden)= 0.11848E+00 rms(prec ) = 0.12116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 12.7723 5.1064 4.7185 2.2331 2.2331 1.7566 1.7566 1.8027 1.1328 1.1328 0.8659 0.8659 0.2884 0.8891 0.6526 0.6526 0.6607 0.5972 0.5972 0.5025 0.4605 0.0918 0.4011 0.3628 0.3628 0.3652 0.3139 0.3139 0.3156 0.1626 0.1626 0.1739 0.1721 0.1931 0.2095 0.2812 0.2812 0.2647 0.2370 0.2421 0.2421 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03023692 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403019.53196902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66353085 PAW double counting = 61766.06534184 -60144.54517491 entropy T*S EENTRO = -0.00056520 eigenvalues EBANDS = -2438.62224522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74327802 eV energy without entropy = -416.74271282 energy(sigma->0) = -416.74308962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14698 total energy-change (2. order) :-0.6744639E-01 (-0.9851584E-03) number of electron 674.0000009 magnetization -0.0375256 augmentation part 200.2321303 magnetization 0.0008745 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.373714 electrons x Angstroem Tr[quadrupol] -14424.128306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004086 eV added-field ion interaction -18.755391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74322E-01 rms(broyden)= 0.74322E-01 rms(prec ) = 0.78981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 12.7689 6.0889 5.3255 2.3315 2.3315 1.8399 1.8399 1.9252 1.1565 1.1565 0.9155 0.9155 0.2914 0.7358 0.7358 0.7378 0.6406 0.6406 0.5766 0.5766 0.4846 0.4846 0.0875 0.4537 0.3760 0.3760 0.3360 0.3360 0.1633 0.1633 0.1738 0.1721 0.1914 0.3160 0.3119 0.2096 0.2736 0.2736 0.2345 0.2528 0.2425 0.2425 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.89281576 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403013.85911281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61331235 PAW double counting = 61765.93656674 -60144.41619609 entropy T*S EENTRO = -0.00062590 eigenvalues EBANDS = -2445.17505120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81072441 eV energy without entropy = -416.81009851 energy(sigma->0) = -416.81051578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13848 total energy-change (2. order) :-0.4720890E-01 (-0.6993811E-03) number of electron 674.0000009 magnetization 0.0122449 augmentation part 200.2331034 magnetization 0.0263675 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.363854 electrons x Angstroem Tr[quadrupol] -14423.966767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003873 eV added-field ion interaction -18.260555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46248E-01 rms(broyden)= 0.46248E-01 rms(prec ) = 0.53804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 13.0715 6.1429 5.9549 2.3675 2.3675 1.8300 1.8300 1.9830 1.2489 1.2489 0.9820 0.9820 0.3074 0.7923 0.7923 0.7486 0.6587 0.6587 0.6252 0.5329 0.5329 0.4974 0.4536 0.0921 0.3756 0.3756 0.3289 0.3289 0.3439 0.1581 0.1581 0.1721 0.1721 0.1880 0.3191 0.2085 0.2975 0.2766 0.2642 0.2543 0.2350 0.2420 0.2420 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.38786397 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403010.78783712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57614613 PAW double counting = 61765.50254642 -60143.98401237 entropy T*S EENTRO = -0.00068114 eigenvalues EBANDS = -2448.74952595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85793331 eV energy without entropy = -416.85725217 energy(sigma->0) = -416.85770627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.1488861E-01 (-0.5580756E-04) number of electron 674.0000009 magnetization 0.0205730 augmentation part 200.2318913 magnetization 0.0221043 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.366528 electrons x Angstroem Tr[quadrupol] -14423.474742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003930 eV added-field ion interaction -28.237038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42495E-01 rms(broyden)= 0.42495E-01 rms(prec ) = 0.50373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 7.1712 5.6155 4.1080 2.3555 1.6029 1.6029 1.9593 1.5479 1.4114 0.3115 0.9289 0.9289 0.8504 0.8504 0.7255 0.6499 0.6499 0.6155 0.5202 0.5202 0.0818 0.4292 0.4292 0.3830 0.1452 0.1660 0.1660 0.1753 0.1903 0.3188 0.3188 0.3160 0.3016 0.2874 0.2732 0.2694 0.2514 0.2294 0.2401 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.41132382 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403011.72590619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56509285 PAW double counting = 61763.99914774 -60142.47420558 entropy T*S EENTRO = -0.00070221 eigenvalues EBANDS = -2437.84513910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87282192 eV energy without entropy = -416.87211972 energy(sigma->0) = -416.87258785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.5104408E-02 (-0.4291953E-04) number of electron 674.0000009 magnetization -0.0571055 augmentation part 200.2300320 magnetization -0.0501883 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.375877 electrons x Angstroem Tr[quadrupol] -14423.317212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004133 eV added-field ion interaction -33.443178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40992E-01 rms(broyden)= 0.40992E-01 rms(prec ) = 0.48763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 7.9887 5.5960 4.2660 1.5967 1.5967 2.2599 2.2057 1.9049 1.3026 0.3114 0.9601 0.9601 0.8473 0.8473 0.7769 0.7242 0.7242 0.5541 0.5541 0.4906 0.4906 0.4311 0.4311 0.0823 0.3488 0.3237 0.3237 0.1454 0.1667 0.1667 0.1754 0.1903 0.3129 0.2144 0.2875 0.2811 0.2703 0.2524 0.2471 0.2361 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.20498141 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403014.31705523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56461501 PAW double counting = 61764.13188224 -60142.61908567 entropy T*S EENTRO = -0.00068214 eigenvalues EBANDS = -2430.04014870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87792633 eV energy without entropy = -416.87724420 energy(sigma->0) = -416.87769895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.1343042E-01 (-0.2481087E-04) number of electron 674.0000009 magnetization -0.1081999 augmentation part 200.2295259 magnetization -0.0876291 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.386596 electrons x Angstroem Tr[quadrupol] -14423.496613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004372 eV added-field ion interaction -32.089977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40060E-01 rms(broyden)= 0.40060E-01 rms(prec ) = 0.47598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 8.7336 5.6113 4.1199 2.4028 2.4028 1.6891 1.6891 1.8407 1.1861 1.1861 0.3068 0.8692 0.8692 0.8843 0.8430 0.8430 0.7304 0.5722 0.5722 0.5479 0.5479 0.4448 0.4448 0.0823 0.1434 0.3637 0.3287 0.3287 0.1661 0.1661 0.1755 0.1829 0.1892 0.3205 0.3057 0.2798 0.2713 0.2682 0.2509 0.2455 0.2378 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.55794358 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403016.57506252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55170847 PAW double counting = 61763.05083776 -60141.54371791 entropy T*S EENTRO = -0.00068128 eigenvalues EBANDS = -2429.12995158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89135675 eV energy without entropy = -416.89067547 energy(sigma->0) = -416.89112966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.5238509E-02 (-0.1815367E-04) number of electron 674.0000009 magnetization -0.0912216 augmentation part 200.2287994 magnetization -0.0587237 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.397465 electrons x Angstroem Tr[quadrupol] -14423.459368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004622 eV added-field ion interaction -35.363952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39146E-01 rms(broyden)= 0.39146E-01 rms(prec ) = 0.46664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 9.7205 5.6277 4.1654 2.4705 2.4705 1.6653 1.6653 1.7425 1.4488 1.2984 0.3083 0.8596 0.8596 0.8811 0.8811 0.8567 0.6758 0.6758 0.6118 0.5479 0.5479 0.0741 0.4633 0.4633 0.1350 0.1659 0.1659 0.1752 0.1828 0.1895 0.3660 0.3344 0.3344 0.3097 0.3097 0.3120 0.2968 0.2783 0.2631 0.2518 0.2459 0.2356 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.28371904 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403019.30813238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54706129 PAW double counting = 61762.36550052 -60140.86474143 entropy T*S EENTRO = -0.00064952 eigenvalues EBANDS = -2423.11691953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89659526 eV energy without entropy = -416.89594574 energy(sigma->0) = -416.89637876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9292 total energy-change (2. order) :-0.1977168E-02 (-0.9335896E-05) number of electron 674.0000009 magnetization -0.0512619 augmentation part 200.2277301 magnetization -0.0225122 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.402337 electrons x Angstroem Tr[quadrupol] -14423.907369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004736 eV added-field ion interaction -27.394457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38312E-01 rms(broyden)= 0.38312E-01 rms(prec ) = 0.45815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 9.7289 5.7209 4.5397 2.8539 2.3802 1.6244 1.6244 1.7219 1.7219 1.2898 0.3099 0.8654 0.8654 0.8808 0.8808 0.8353 0.6975 0.6975 0.6509 0.5357 0.5357 0.5035 0.5035 0.0727 0.4247 0.1351 0.3519 0.3298 0.3298 0.1651 0.1651 0.1755 0.1787 0.1893 0.1893 0.3176 0.3057 0.2880 0.2770 0.2634 0.2541 0.2394 0.2394 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.25309950 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403020.44970134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54341449 PAW double counting = 61762.29093361 -60140.78949439 entropy T*S EENTRO = -0.00064430 eigenvalues EBANDS = -2429.94374674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89857243 eV energy without entropy = -416.89792813 energy(sigma->0) = -416.89835766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8467 total energy-change (2. order) : 0.4437441E-03 (-0.8434659E-05) number of electron 674.0000009 magnetization -0.0290683 augmentation part 200.2265856 magnetization -0.0082342 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.407293 electrons x Angstroem Tr[quadrupol] -14424.145848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004853 eV added-field ion interaction -24.086253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37920E-01 rms(broyden)= 0.37920E-01 rms(prec ) = 0.45279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 7.6337 4.3600 3.6903 2.2261 2.2261 1.6763 1.6763 1.3400 0.4085 0.7851 0.7851 0.9904 0.8307 0.8307 0.8077 0.7672 0.7672 0.6349 0.5165 0.0715 0.4555 0.3928 0.3700 0.3700 0.1238 0.3534 0.1641 0.1688 0.1852 0.1852 0.1751 0.3167 0.3167 0.2985 0.2691 0.2691 0.2304 0.2426 0.2426 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.56118663 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403022.18275244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54436560 PAW double counting = 61762.07745715 -60140.57340564 entropy T*S EENTRO = -0.00067282 eigenvalues EBANDS = -2431.52187390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89812869 eV energy without entropy = -416.89745587 energy(sigma->0) = -416.89790441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9334 total energy-change (2. order) : 0.5742880E-03 (-0.2018724E-04) number of electron 674.0000009 magnetization -0.0183917 augmentation part 200.2249663 magnetization -0.0016404 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.415010 electrons x Angstroem Tr[quadrupol] -14424.276255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005039 eV added-field ion interaction -23.304372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38342E-01 rms(broyden)= 0.38342E-01 rms(prec ) = 0.45060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 7.9931 5.2165 3.6788 2.2627 2.2627 1.6693 1.6693 1.2524 0.4025 0.8227 0.8227 0.9768 0.8191 0.8191 0.8631 0.8631 0.7805 0.5919 0.5169 0.5169 0.1163 0.1289 0.1289 0.3860 0.3860 0.3671 0.3671 0.1832 0.1832 0.1695 0.1733 0.3194 0.3194 0.3058 0.2913 0.2134 0.2669 0.2454 0.2454 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.34288132 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403024.30240904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54315911 PAW double counting = 61761.99430431 -60140.48867665 entropy T*S EENTRO = -0.00067798 eigenvalues EBANDS = -2430.18370219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89755440 eV energy without entropy = -416.89687642 energy(sigma->0) = -416.89732840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8510 total energy-change (2. order) : 0.6863357E-03 (-0.6533753E-05) number of electron 674.0000009 magnetization -0.0007846 augmentation part 200.2236089 magnetization 0.0142994 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.422518 electrons x Angstroem Tr[quadrupol] -14424.349166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005223 eV added-field ion interaction -23.725993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37842E-01 rms(broyden)= 0.37842E-01 rms(prec ) = 0.44310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 7.9909 6.2628 3.7619 2.6059 2.1906 1.6938 1.6938 0.3795 1.1715 1.1715 0.8989 0.8989 0.8409 0.8409 0.8480 0.8480 0.6656 0.6656 0.4912 0.4912 0.1752 0.1752 0.1022 0.3854 0.3854 0.3834 0.3834 0.1642 0.1798 0.1798 0.1715 0.1767 0.3233 0.3121 0.3121 0.2897 0.2050 0.2677 0.2460 0.2460 0.2421 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.92107654 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403026.47539880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54385320 PAW double counting = 61761.62930501 -60140.12395967 entropy T*S EENTRO = -0.00069104 eigenvalues EBANDS = -2427.58862004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89686806 eV energy without entropy = -416.89617703 energy(sigma->0) = -416.89663772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8150 total energy-change (2. order) : 0.1268512E-02 (-0.6067863E-05) number of electron 674.0000009 magnetization 0.0069556 augmentation part 200.2223181 magnetization 0.0184882 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.429762 electrons x Angstroem Tr[quadrupol] -14424.426937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005403 eV added-field ion interaction -24.132789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37228E-01 rms(broyden)= 0.37228E-01 rms(prec ) = 0.43450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 8.0138 6.5500 3.9327 2.6170 2.1857 1.7233 1.7233 1.1882 1.1882 0.9405 0.9405 0.3690 0.8592 0.8592 0.8284 0.8284 0.6823 0.6823 0.3389 0.3389 0.4892 0.4892 0.0933 0.4049 0.4049 0.3722 0.1700 0.1758 0.1758 0.1858 0.1858 0.2216 0.2216 0.3479 0.3164 0.3164 0.3018 0.2839 0.2750 0.2457 0.2457 0.2423 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.51410039 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403028.65295091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54380454 PAW double counting = 61761.29914363 -60139.79289853 entropy T*S EENTRO = -0.00069353 eigenvalues EBANDS = -2425.00367188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89559955 eV energy without entropy = -416.89490602 energy(sigma->0) = -416.89536837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7984 total energy-change (2. order) : 0.1197835E-02 (-0.5766935E-05) number of electron 674.0000009 magnetization 0.0028033 augmentation part 200.2210334 magnetization 0.0122195 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.436410 electrons x Angstroem Tr[quadrupol] -14424.497379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005572 eV added-field ion interaction -24.506052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36251E-01 rms(broyden)= 0.36251E-01 rms(prec ) = 0.42282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 8.4208 6.6396 4.1195 2.5928 2.2545 1.7451 1.7451 1.0085 1.0085 1.1655 1.1655 0.3598 0.6375 0.6375 0.8785 0.8785 0.7970 0.7970 0.6817 0.6817 0.0420 0.5202 0.5202 0.4107 0.3804 0.3804 0.3781 0.1775 0.1775 0.1683 0.1702 0.1766 0.1886 0.3271 0.3144 0.3144 0.3003 0.2356 0.2356 0.2689 0.2689 0.2423 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.14066844 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403030.61906941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54259636 PAW double counting = 61760.92525608 -60139.41834400 entropy T*S EENTRO = -0.00070847 eigenvalues EBANDS = -2422.66236745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89440172 eV energy without entropy = -416.89369324 energy(sigma->0) = -416.89416556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) : 0.1153168E-02 (-0.6262553E-05) number of electron 674.0000009 magnetization 0.0302037 augmentation part 200.2198342 magnetization 0.0395412 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.443054 electrons x Angstroem Tr[quadrupol] -14424.565958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005743 eV added-field ion interaction -24.879162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34744E-01 rms(broyden)= 0.34744E-01 rms(prec ) = 0.40641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 8.5194 4.1598 2.9344 2.1550 1.8708 1.6990 1.2836 1.2836 1.1316 1.1316 1.2969 0.3725 0.9182 0.8017 0.8017 0.7964 0.6210 0.5536 0.5536 0.5478 0.0344 0.3851 0.3606 0.3261 0.3261 0.3363 0.1507 0.3156 0.1692 0.1692 0.1736 0.3015 0.1886 0.2006 0.2676 0.2355 0.2355 0.2517 0.2517 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.76738796 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403032.49033285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54090152 PAW double counting = 61760.54842960 -60139.04113085 entropy T*S EENTRO = -0.00071938 eigenvalues EBANDS = -2420.41535128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89324855 eV energy without entropy = -416.89252917 energy(sigma->0) = -416.89300875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7837 total energy-change (2. order) : 0.1352881E-02 (-0.5133617E-05) number of electron 674.0000009 magnetization 0.0309324 augmentation part 200.2185124 magnetization 0.0350295 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.448864 electrons x Angstroem Tr[quadrupol] -14424.623757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005894 eV added-field ion interaction -25.205412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34160E-01 rms(broyden)= 0.34160E-01 rms(prec ) = 0.39753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 8.6449 4.0799 2.9218 2.1233 1.8683 1.7053 1.3283 1.3283 1.1831 1.1831 1.3291 0.3805 0.9153 0.8088 0.8088 0.8071 0.5849 0.5849 0.6200 0.5471 0.0515 0.1015 0.3919 0.3824 0.3400 0.3400 0.3354 0.1726 0.1693 0.1702 0.1859 0.3156 0.2996 0.2593 0.2593 0.2701 0.2329 0.2329 0.2340 0.2473 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.44098588 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403034.18370197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54041034 PAW double counting = 61760.38921882 -60138.88129730 entropy T*S EENTRO = -0.00073305 eigenvalues EBANDS = -2418.39434513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89189567 eV energy without entropy = -416.89116262 energy(sigma->0) = -416.89165132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7320 total energy-change (2. order) : 0.1085397E-02 (-0.3802484E-05) number of electron 674.0000009 magnetization 0.0298770 augmentation part 200.2175694 magnetization 0.0335496 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.454334 electrons x Angstroem Tr[quadrupol] -14424.682186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006039 eV added-field ion interaction -25.512600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33381E-01 rms(broyden)= 0.33381E-01 rms(prec ) = 0.38800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 8.9076 3.6231 2.9577 1.8959 1.8959 2.1325 1.9005 1.6051 1.3274 1.3274 1.3717 0.5507 0.8422 0.8422 0.7976 0.7976 0.7047 0.7047 0.6147 0.5569 0.1160 0.1160 0.1201 0.4170 0.3847 0.1716 0.1716 0.1808 0.1874 0.2903 0.2903 0.3368 0.3368 0.3144 0.3126 0.2935 0.2177 0.2698 0.2347 0.2464 0.2464 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.13365357 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403035.75138381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53948267 PAW double counting = 61760.08231382 -60138.57396937 entropy T*S EENTRO = -0.00073778 eigenvalues EBANDS = -2416.51773610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89081027 eV energy without entropy = -416.89007249 energy(sigma->0) = -416.89056434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) : 0.4324100E-02 (-0.5504378E-04) number of electron 674.0000009 magnetization 0.0283417 augmentation part 200.2132078 magnetization 0.0307234 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.477691 electrons x Angstroem Tr[quadrupol] -14424.774746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006676 eV added-field ion interaction -29.674682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29034E-01 rms(broyden)= 0.29034E-01 rms(prec ) = 0.33751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 9.4451 3.5377 3.1165 2.6875 2.6875 2.1252 1.9200 1.5977 1.3192 1.3192 1.3873 0.5560 0.8903 0.8903 0.7525 0.7525 0.7546 0.7546 0.6017 0.5630 0.4822 0.4822 0.0894 0.0894 0.3920 0.3067 0.3067 0.3463 0.3361 0.1654 0.1711 0.1711 0.1834 0.1978 0.1978 0.3133 0.3007 0.2720 0.2646 0.2339 0.2467 0.2467 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.97093479 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403042.19552367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53569663 PAW double counting = 61758.96305350 -60137.45355961 entropy T*S EENTRO = -0.00077239 eigenvalues EBANDS = -2405.90388215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88648617 eV energy without entropy = -416.88571378 energy(sigma->0) = -416.88622871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) : 0.2784432E-02 (-0.3247018E-04) number of electron 674.0000009 magnetization 0.0216605 augmentation part 200.2098447 magnetization 0.0235379 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.494893 electrons x Angstroem Tr[quadrupol] -14424.873959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007165 eV added-field ion interaction -32.219835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25916E-01 rms(broyden)= 0.25915E-01 rms(prec ) = 0.30155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 10.8271 4.6917 3.3745 3.0571 2.2357 2.2357 1.9162 0.5550 1.5576 1.4396 1.3100 1.3100 1.0467 0.8529 0.8529 0.7705 0.7705 0.7832 0.5927 0.5927 0.5562 0.5154 0.0652 0.0975 0.3973 0.3200 0.3200 0.3512 0.1668 0.1710 0.1710 0.1834 0.2005 0.2005 0.3393 0.3202 0.3060 0.2917 0.2724 0.2687 0.2381 0.2523 0.2470 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.42529259 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403047.04645658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53282202 PAW double counting = 61758.19718577 -60136.68682130 entropy T*S EENTRO = -0.00079891 eigenvalues EBANDS = -2398.50249206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88370174 eV energy without entropy = -416.88290282 energy(sigma->0) = -416.88343543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) : 0.2803769E-02 (-0.5342347E-04) number of electron 674.0000009 magnetization 0.0172015 augmentation part 200.2053923 magnetization 0.0189606 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.517197 electrons x Angstroem Tr[quadrupol] -14424.853978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007826 eV added-field ion interaction -38.301362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21659E-01 rms(broyden)= 0.21658E-01 rms(prec ) = 0.25219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 11.4300 5.4889 3.2891 1.8899 2.1942 1.9501 0.6773 1.6405 1.2963 1.2963 1.1980 1.0122 0.8961 0.8961 0.7890 0.7890 0.7194 0.5036 0.5036 0.0776 0.0945 0.4464 0.4238 0.3595 0.3446 0.3446 0.1701 0.1723 0.1813 0.1976 0.2125 0.3242 0.3043 0.3043 0.2828 0.2379 0.2642 0.2642 0.2458 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.34310523 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403053.05755312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52775321 PAW double counting = 61757.34963991 -60135.83771585 entropy T*S EENTRO = -0.00082795 eigenvalues EBANDS = -2386.40286612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88089797 eV energy without entropy = -416.88007002 energy(sigma->0) = -416.88062198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12892 total energy-change (2. order) : 0.2768836E-02 (-0.8108518E-04) number of electron 674.0000009 magnetization 0.0159057 augmentation part 200.1996572 magnetization 0.0173435 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.544711 electrons x Angstroem Tr[quadrupol] -14424.770690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008680 eV added-field ion interaction -46.839781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16811E-01 rms(broyden)= 0.16809E-01 rms(prec ) = 0.19331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 11.4770 5.4324 3.3138 1.9002 2.1980 1.9514 1.6570 0.7112 1.2908 1.2908 1.2506 1.0196 0.9191 0.9191 0.7890 0.7890 0.7449 0.5435 0.4745 0.4745 0.0921 0.0921 0.4290 0.4077 0.3601 0.1678 0.1728 0.1802 0.3441 0.3085 0.3085 0.1990 0.2150 0.2206 0.3186 0.3042 0.2806 0.2634 0.2553 0.2457 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.80383117 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403060.46825070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52081480 PAW double counting = 61756.30549919 -60134.79262892 entropy T*S EENTRO = -0.00088055 eigenvalues EBANDS = -2370.44408085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87812913 eV energy without entropy = -416.87724858 energy(sigma->0) = -416.87783561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7880 total energy-change (2. order) : 0.3999145E-03 (-0.4406301E-05) number of electron 674.0000009 magnetization 0.0162047 augmentation part 200.1985913 magnetization 0.0176787 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.549662 electrons x Angstroem Tr[quadrupol] -14424.643397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008839 eV added-field ion interaction -50.545531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15823E-01 rms(broyden)= 0.15822E-01 rms(prec ) = 0.18150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 11.4750 5.4386 3.3390 1.3858 1.3858 2.1538 1.8945 1.6611 1.2159 1.2159 1.2443 0.9587 0.9587 1.0164 0.7895 0.7895 0.7536 0.5390 0.5390 0.1025 0.1025 0.4745 0.1305 0.4326 0.4243 0.1721 0.1721 0.1912 0.1812 0.3566 0.3490 0.2146 0.2995 0.2995 0.3197 0.3040 0.2816 0.2666 0.2666 0.2566 0.2470 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.09792267 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403061.71401790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51948107 PAW double counting = 61756.11796635 -60134.60420067 entropy T*S EENTRO = -0.00089088 eigenvalues EBANDS = -2365.49155659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87772922 eV energy without entropy = -416.87683834 energy(sigma->0) = -416.87743226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7025 total energy-change (2. order) : 0.3628168E-03 (-0.2627788E-05) number of electron 674.0000009 magnetization 0.0157424 augmentation part 200.1976397 magnetization 0.0171159 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.551747 electrons x Angstroem Tr[quadrupol] -14425.933029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008906 eV added-field ion interaction -26.044067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15234E-01 rms(broyden)= 0.15234E-01 rms(prec ) = 0.17643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 11.4689 5.4682 3.4092 2.0189 2.1785 2.0075 1.7678 0.7727 1.2144 1.2144 1.2429 0.9656 0.9656 0.9791 0.8128 0.8128 0.7304 0.5662 0.5163 0.5163 0.0329 0.4940 0.4940 0.4233 0.1736 0.1736 0.1678 0.1764 0.1764 0.1832 0.3570 0.3473 0.2148 0.3053 0.3053 0.3194 0.2991 0.2820 0.2631 0.2631 0.2627 0.2466 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.59931894 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403062.82346653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51833108 PAW double counting = 61756.00874781 -60134.49433627 entropy T*S EENTRO = -0.00089188 eigenvalues EBANDS = -2388.88263630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87736640 eV energy without entropy = -416.87647453 energy(sigma->0) = -416.87706911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) : 0.3414000E-03 (-0.2805189E-05) number of electron 674.0000009 magnetization 0.0092279 augmentation part 200.1966125 magnetization 0.0103484 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.555982 electrons x Angstroem Tr[quadrupol] -14426.564885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009043 eV added-field ion interaction -14.632030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14153E-01 rms(broyden)= 0.14153E-01 rms(prec ) = 0.16241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 11.5506 5.4961 3.6851 2.6529 2.2348 2.1330 1.7018 1.4668 1.4668 0.5524 1.2393 1.0590 1.0590 1.0013 0.7071 0.7071 0.7719 0.7719 0.7543 0.0205 0.5815 0.5209 0.5209 0.1224 0.4150 0.4150 0.1671 0.1680 0.1826 0.2037 0.2037 0.3515 0.3515 0.2180 0.3150 0.3061 0.3061 0.2931 0.2931 0.2778 0.2636 0.2490 0.2490 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.01121958 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403063.91336486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51707305 PAW double counting = 61755.89777178 -60134.38282872 entropy T*S EENTRO = -0.00090570 eigenvalues EBANDS = -2399.20355687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87702500 eV energy without entropy = -416.87611930 energy(sigma->0) = -416.87672310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) : 0.8921956E-03 (-0.2659969E-04) number of electron 674.0000009 magnetization 0.0049447 augmentation part 200.1931149 magnetization 0.0060821 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.571819 electrons x Angstroem Tr[quadrupol] -14426.809231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009566 eV added-field ion interaction -13.342717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10653E-01 rms(broyden)= 0.10652E-01 rms(prec ) = 0.12279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 8.8552 3.7094 3.7094 2.3168 2.0788 1.3945 1.3945 1.4840 0.7501 0.7501 1.1316 1.1316 1.1090 0.8913 0.7966 0.7731 0.7338 0.7338 0.0069 0.5165 0.4982 0.4089 0.4089 0.3798 0.1756 0.1789 0.1892 0.2138 0.2138 0.3499 0.3405 0.3101 0.3101 0.3175 0.2768 0.2604 0.2526 0.2526 0.2455 0.3037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.30000945 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403067.58997776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51354625 PAW double counting = 61755.50107239 -60133.98428185 entropy T*S EENTRO = -0.00095159 eigenvalues EBANDS = -2396.81311643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87613281 eV energy without entropy = -416.87518122 energy(sigma->0) = -416.87581561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) : 0.9460941E-03 (-0.5311630E-04) number of electron 674.0000009 magnetization 0.0055414 augmentation part 200.1873106 magnetization 0.0064370 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.594972 electrons x Angstroem Tr[quadrupol] -14426.795736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010356 eV added-field ion interaction -19.208509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67801E-02 rms(broyden)= 0.67767E-02 rms(prec ) = 0.84238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 9.4366 3.7805 3.7805 2.3908 2.1574 1.3723 1.3723 1.5018 0.7429 0.7429 1.1406 1.1406 1.0126 0.9911 0.8187 0.7459 0.7356 0.7356 0.0026 0.5206 0.5206 0.4145 0.4145 0.3826 0.3778 0.1739 0.1799 0.1891 0.2136 0.2136 0.3463 0.2602 0.2602 0.3249 0.3188 0.2448 0.2537 0.2600 0.2711 0.2946 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.43342705 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403073.47921470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50863512 PAW double counting = 61754.80341978 -60133.28433446 entropy T*S EENTRO = -0.00100066 eigenvalues EBANDS = -2385.05368557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87518671 eV energy without entropy = -416.87418605 energy(sigma->0) = -416.87485316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6835 total energy-change (2. order) :-0.1213286E-03 (-0.1204558E-05) number of electron 674.0000009 magnetization 0.0033648 augmentation part 200.1881653 magnetization 0.0043110 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.591551 electrons x Angstroem Tr[quadrupol] -14426.668632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010237 eV added-field ion interaction -20.863015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68911E-02 rms(broyden)= 0.68909E-02 rms(prec ) = 0.82883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0114 9.9245 3.5303 3.5303 2.4161 2.1935 1.4025 1.4025 1.5017 1.3519 0.7756 0.7756 1.1381 1.0581 1.0581 0.8630 0.7878 0.7065 0.6656 0.6656 0.0082 0.5019 0.5019 0.4263 0.4263 0.3764 0.3764 0.1725 0.3516 0.1820 0.1886 0.2547 0.2547 0.2218 0.3182 0.2408 0.2449 0.3038 0.2951 0.2914 0.2557 0.2690 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.77903989 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403072.56742342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50909829 PAW double counting = 61754.96366676 -60133.44439745 entropy T*S EENTRO = -0.00099310 eigenvalues EBANDS = -2384.31186575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87530804 eV energy without entropy = -416.87431494 energy(sigma->0) = -416.87497701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8127 total energy-change (2. order) : 0.1502750E-03 (-0.8663782E-05) number of electron 674.0000009 magnetization 0.0014309 augmentation part 200.1857129 magnetization 0.0020792 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.600396 electrons x Angstroem Tr[quadrupol] -14426.769345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010546 eV added-field ion interaction -21.174984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41665E-02 rms(broyden)= 0.41654E-02 rms(prec ) = 0.52320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 9.9085 3.6440 3.6440 2.2495 2.2495 1.9144 1.9144 1.5310 1.4687 0.7414 0.7414 1.1519 1.0248 1.0248 0.9053 0.7984 0.7172 0.6609 0.6609 0.0083 0.5450 0.4734 0.4277 0.4277 0.3227 0.3227 0.3833 0.3734 0.1675 0.1767 0.1874 0.3234 0.3234 0.2120 0.3171 0.2232 0.3002 0.2919 0.2387 0.2757 0.2656 0.2479 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.46676229 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403074.96741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50703268 PAW double counting = 61754.65542776 -60133.13498258 entropy T*S EENTRO = -0.00099958 eigenvalues EBANDS = -2381.59854789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87515776 eV energy without entropy = -416.87415819 energy(sigma->0) = -416.87482457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8236 total energy-change (2. order) : 0.1891679E-04 (-0.7449839E-05) number of electron 674.0000009 magnetization 0.0006814 augmentation part 200.1836496 magnetization 0.0010050 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.607055 electrons x Angstroem Tr[quadrupol] -14426.663066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010781 eV added-field ion interaction -25.032305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15877E-02 rms(broyden)= 0.15844E-02 rms(prec ) = 0.21585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 9.9865 4.6196 4.6196 2.7454 2.6457 2.0613 1.4694 1.4122 1.4122 0.7576 0.7576 1.1352 1.1352 0.9121 0.9121 0.8314 0.7468 0.0060 0.6586 0.6586 0.3172 0.3172 0.5455 0.4873 0.4511 0.4511 0.3780 0.3780 0.1640 0.1743 0.1875 0.2121 0.2121 0.3400 0.3174 0.3174 0.3008 0.2908 0.2908 0.2757 0.2630 0.2389 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.60920597 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403076.80119806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50504015 PAW double counting = 61754.49581278 -60132.97417024 entropy T*S EENTRO = -0.00096634 eigenvalues EBANDS = -2375.90642985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87513885 eV energy without entropy = -416.87417251 energy(sigma->0) = -416.87481674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6883 total energy-change (2. order) :-0.3038725E-04 (-0.2537621E-05) number of electron 674.0000009 magnetization 0.0010269 augmentation part 200.1826037 magnetization 0.0011833 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.610719 electrons x Angstroem Tr[quadrupol] -14426.610770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010912 eV added-field ion interaction -27.005516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96450E-03 rms(broyden)= 0.96211E-03 rms(prec ) = 0.13085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 8.3322 3.7727 3.7727 2.2844 1.5724 1.5724 1.4298 1.1756 1.1756 1.0265 0.5760 0.5760 0.9402 0.7529 0.7529 0.7946 0.7946 0.7632 0.0079 0.5100 0.5100 0.4795 0.4310 0.4310 0.3880 0.1708 0.1839 0.1923 0.2076 0.3456 0.2334 0.2423 0.2507 0.3358 0.2630 0.2770 0.3042 0.3042 0.2969 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.63586448 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.76436284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50386345 PAW double counting = 61754.43565305 -60132.91324025 entropy T*S EENTRO = -0.00089731 eigenvalues EBANDS = -2372.96961655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87516924 eV energy without entropy = -416.87427193 energy(sigma->0) = -416.87487013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5113 total energy-change (2. order) : 0.2225125E-04 (-0.2228788E-06) number of electron 674.0000009 magnetization 0.0007059 augmentation part 200.1829024 magnetization 0.0008300 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.609397 electrons x Angstroem Tr[quadrupol] -14426.505731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010864 eV added-field ion interaction -28.765301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76302E-03 rms(broyden)= 0.76224E-03 rms(prec ) = 0.10756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 8.3196 3.7333 3.7333 2.2777 1.5509 1.5509 1.4735 1.2009 1.2009 0.8751 0.8751 1.0372 0.9406 0.8226 0.7836 0.7836 0.7216 0.7216 0.0096 0.5138 0.5138 0.4792 0.4336 0.4336 0.3880 0.1707 0.1765 0.1934 0.1946 0.3515 0.3378 0.3213 0.3037 0.3037 0.3000 0.2266 0.2773 0.2358 0.2424 0.2510 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.87612717 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.43558101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50420892 PAW double counting = 61754.46870333 -60132.94630925 entropy T*S EENTRO = -0.00092631 eigenvalues EBANDS = -2371.53893657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87514698 eV energy without entropy = -416.87422068 energy(sigma->0) = -416.87483821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.1412655E-04 (-0.2641601E-07) number of electron 674.0000009 magnetization 0.0002235 augmentation part 200.1828936 magnetization 0.0003870 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.609436 electrons x Angstroem Tr[quadrupol] -14426.506960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010866 eV added-field ion interaction -28.767126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62554E-03 rms(broyden)= 0.62463E-03 rms(prec ) = 0.86964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 8.3202 3.8145 3.8145 2.2795 1.7488 1.4846 1.4846 1.2111 1.2111 1.1256 1.1256 1.0343 0.9177 0.9177 0.8241 0.7955 0.7003 0.7003 0.0094 0.5341 0.5341 0.4963 0.4602 0.4090 0.4090 0.3750 0.1707 0.1801 0.1801 0.1915 0.3519 0.2161 0.2261 0.3227 0.3047 0.3047 0.2426 0.2520 0.2934 0.2638 0.2773 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.87430100 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.45557699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50412756 PAW double counting = 61754.45684668 -60132.93438334 entropy T*S EENTRO = -0.00092405 eigenvalues EBANDS = -2371.51711870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87516111 eV energy without entropy = -416.87423706 energy(sigma->0) = -416.87485309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3135 total energy-change (2. order) :-0.1767017E-04 (-0.2668263E-07) number of electron 674.0000009 magnetization 0.0005005 augmentation part 200.1829888 magnetization 0.0007173 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.608945 electrons x Angstroem Tr[quadrupol] -14426.410931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010848 eV added-field ion interaction -30.560824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30993E-03 rms(broyden)= 0.30805E-03 rms(prec ) = 0.39535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 8.3597 3.7609 3.7609 2.3243 1.8316 1.7425 1.7425 1.4017 1.2917 1.1490 1.0407 0.8873 0.8873 0.9414 0.8112 0.7934 0.0093 0.6928 0.6928 0.6167 0.6167 0.4957 0.4501 0.4329 0.4329 0.3882 0.1706 0.1744 0.1798 0.1925 0.2062 0.3500 0.3500 0.2307 0.3231 0.2424 0.3019 0.3019 0.2976 0.2527 0.2826 0.2738 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.08062001 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.34330174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50410906 PAW double counting = 61754.47786567 -60132.95543513 entropy T*S EENTRO = -0.00093070 eigenvalues EBANDS = -2369.83567270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87517878 eV energy without entropy = -416.87424808 energy(sigma->0) = -416.87486855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3844 total energy-change (2. order) : 0.4207272E-05 (-0.8882397E-07) number of electron 674.0000009 magnetization 0.0005005 augmentation part 200.1829888 magnetization 0.0007173 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.608122 electrons x Angstroem Tr[quadrupol] -14426.403228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010819 eV added-field ion interaction -30.519544 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.12192928 Ewald energy TEWEN = 353029.24693342 -Hartree energ DENC = -403077.12506598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50420931 PAW double counting = 61754.51926591 -60132.99684995 entropy T*S EENTRO = -0.00094290 eigenvalues EBANDS = -2370.09528699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87517457 eV energy without entropy = -416.87423167 energy(sigma->0) = -416.87486027 -------------------------------------------------------------------------------------------------------- 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 -73.5893 2 -73.5804 3 -73.5828 4 -73.5871 5 -73.5913 6 -73.5893 7 -73.5884 8 -73.5941 9 -73.5955 10 -73.5791 11 -73.5889 12 -73.5770 13 -73.5913 14 -73.5805 15 -73.5949 16 -73.5853 17 -74.1007 18 -74.1147 19 -74.1021 20 -74.1022 21 -74.0962 22 -74.1131 23 -74.1034 24 -74.1233 25 -74.1070 26 -74.1002 27 -74.1034 28 -74.1006 29 -74.1086 30 -74.1063 31 -74.1057 32 -74.1173 33 -74.1474 34 -74.1017 35 -74.1282 36 -74.1097 37 -74.0946 38 -74.0928 39 -74.0997 40 -74.1003 41 -74.1118 42 -74.1030 43 -74.1071 44 -74.1048 45 -74.0938 46 -74.1032 47 -74.1229 48 -74.0912 49 -73.6676 50 -73.5580 51 -73.6136 52 -73.5765 53 -73.6290 54 -73.5689 55 -73.6020 56 -73.5911 57 -73.5824 58 -73.5909 59 -73.5862 60 -73.5907 61 -73.6068 62 -73.6312 63 -73.5816 64 -73.5935 65 -39.5028 66 -39.2891 67 -39.3642 68 -39.8246 69 -76.1778 70 -75.9937 71 -77.4998 72 -77.3865 73 -95.4834 E-fermi : 0.0626 XC(G=0): -5.1323 alpha+bet : -5.4291 Fermi energy: 0.0626148766 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1399 1.00000 2 -21.8479 1.00000 3 -20.6020 1.00000 4 -20.4414 1.00000 5 -11.3043 1.00000 6 -9.5412 1.00000 7 -8.8090 1.00000 8 -8.3783 1.00000 9 -8.1709 1.00000 10 -7.7046 1.00000 11 -7.7035 1.00000 12 -7.7021 1.00000 13 -7.6969 1.00000 14 -7.6939 1.00000 15 -7.6911 1.00000 16 -7.5983 1.00000 17 -7.5144 1.00000 18 -7.1309 1.00000 19 -7.0556 1.00000 20 -7.0134 1.00000 21 -6.7705 1.00000 22 -6.7689 1.00000 23 -6.7670 1.00000 24 -6.6281 1.00000 25 -6.6267 1.00000 26 -6.6251 1.00000 27 -6.6209 1.00000 28 -6.6136 1.00000 29 -6.6077 1.00000 30 -6.6047 1.00000 31 -6.6017 1.00000 32 -6.6015 1.00000 33 -6.1678 1.00000 34 -6.1650 1.00000 35 -6.1627 1.00000 36 -5.8901 1.00000 37 -5.8740 1.00000 38 -5.8682 1.00000 39 -5.8657 1.00000 40 -5.8634 1.00000 41 -5.8576 1.00000 42 -5.8552 1.00000 43 -5.8534 1.00000 44 -5.8527 1.00000 45 -5.8514 1.00000 46 -5.8484 1.00000 47 -5.8478 1.00000 48 -5.8450 1.00000 49 -5.8413 1.00000 50 -5.8407 1.00000 51 -5.7734 1.00000 52 -5.7586 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II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70202 E6 (eV) : -19.9341 E8 (eV) : -17.7679 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388631.07273387856.55173************ -523.53624 -154.61013 84.52041 Hartree398988.95151398394.27043************ -323.60980 -137.70019 87.77520 E(xc) -2990.66003 -2991.33522 -3009.81801 -0.79777 -0.06403 -0.01106 Local ************************805566.10006 826.20451 288.87468 -176.41091 n-local 307.01654 306.65888 243.96464 -0.60780 -0.31533 -0.40271 augment 3335.81623 3335.81995 3451.94032 0.66292 -0.03068 -0.11380 Kinetic 9849.88242 9846.08767 10189.97068 21.52253 2.10399 4.09194 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67330 -39.61754 -26.66705 0.02355 0.02111 -0.01825 ------------------------------------------------------------------------------------- Total -66.99594 -66.73159 4.23853 -0.13810 -1.72059 -0.56917 in kB -34.70772 -34.57077 2.19580 -0.07155 -0.89136 -0.29486 external pressure = -22.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 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-.100E+01 -.826E+01 0.132E-03 0.747E-04 -.438E-03 ----------------------------------------------------------------------------------------------- -.620E+02 -.162E+02 -.297E+02 0.369E-12 -.327E-12 0.214E-10 0.620E+02 0.162E+02 0.296E+02 0.190E-03 -.492E-03 0.126E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00277 6.36644 0.01884 0.002137 -0.002554 -0.008465 9.61910 8.76647 0.01505 -0.000577 -0.000646 -0.002505 8.23293 6.36690 0.01688 -0.000344 -0.000258 -0.015421 6.84485 8.76729 0.02338 -0.000450 -0.001552 -0.009361 12.38815 3.96459 0.01994 0.004479 -0.002638 -0.008456 11.00452 1.56236 0.02943 0.001982 -0.003202 -0.002322 9.61865 3.96430 0.02044 0.001242 -0.003088 -0.012988 2.68999 1.56594 0.02266 0.001028 0.000523 -0.001528 15.16036 8.76648 0.02807 0.002838 -0.001837 -0.008331 13.77229 6.36758 0.01551 0.002078 -0.002281 -0.004517 12.38796 8.76549 0.02166 0.002954 -0.003172 -0.000023 5.45904 6.36667 0.01399 0.001178 0.000198 -0.010408 8.23139 1.56199 0.02556 0.001776 -0.002676 -0.005271 6.84704 3.96341 0.01773 -0.000726 -0.001098 -0.017470 5.46037 1.56333 0.02650 0.000009 -0.002805 -0.002838 4.07381 3.96387 0.01687 -0.000126 0.000640 -0.007981 12.38883 7.16154 2.31725 0.002531 -0.001138 -0.006820 11.00557 4.75856 2.31429 0.002880 0.001525 -0.018525 9.61990 7.16460 2.31208 0.004295 -0.001298 -0.018506 13.77546 4.76100 2.30842 0.005851 -0.000429 -0.004122 11.00483 9.56126 2.32238 0.003839 0.004300 -0.007421 4.08077 2.36411 2.32339 0.006593 0.006746 0.006626 8.23602 9.56709 2.31282 -0.001227 0.006698 -0.011842 12.39543 2.36014 2.32255 0.002463 0.005126 -0.002344 8.23330 4.76053 2.30745 -0.003415 -0.002844 -0.020459 6.84488 7.16227 2.30903 0.002464 -0.004035 -0.018848 5.46033 4.75994 2.30544 0.003392 -0.000448 -0.014855 15.16043 7.15997 2.31361 -0.000632 -0.000213 -0.010944 9.61971 2.35702 2.31938 -0.004507 0.006462 -0.006888 13.77412 9.56133 2.32496 0.000856 -0.000174 -0.005395 6.84701 2.36049 2.32092 0.001756 0.007787 -0.010420 16.54819 9.55795 2.33055 -0.000677 0.006128 -0.011723 5.46441 3.15616 4.57779 0.027560 0.011498 0.025522 4.07054 5.55509 4.55313 -0.004237 0.003431 -0.005192 2.68924 3.15511 4.57879 0.005129 0.002750 -0.001211 12.38607 5.55247 4.56847 0.004928 0.002033 -0.011785 6.84648 0.75731 4.58627 0.000990 -0.000365 -0.005435 11.00354 7.95939 4.57943 0.004897 0.006450 -0.014068 4.07492 0.76067 4.58251 0.002576 0.005140 -0.008480 13.77539 7.96353 4.57509 0.003464 0.004595 -0.006062 9.62491 5.55543 4.55968 0.008450 0.002094 -0.044473 8.23990 3.15279 4.56616 -0.016517 -0.001886 -0.025825 6.84924 5.55804 4.54807 -0.006292 0.004745 -0.042682 11.00980 3.14655 4.57385 0.012359 -0.002291 -0.034541 8.23211 7.97667 4.55605 -0.000828 0.027482 -0.052365 1.30323 0.75818 4.58509 0.000240 0.008513 -0.008885 5.46074 7.95783 4.58001 0.002372 0.012510 -0.028985 9.61989 0.75495 4.58795 -0.001206 0.008927 -0.011239 6.84529 3.94708 6.83614 -0.018740 0.008093 0.002179 5.45658 1.54546 6.88721 -0.003914 -0.013081 -0.005908 4.05484 3.95111 6.85167 -0.013871 0.006851 -0.004339 8.23332 1.55026 6.88451 0.005692 -0.007858 -0.021993 5.45934 6.36192 6.82976 -0.022204 0.041811 -0.051492 15.15658 8.75672 6.88975 0.000342 0.008662 -0.010319 13.75777 6.36323 6.84335 -0.001320 0.005397 -0.000736 12.38677 8.75763 6.88621 0.001935 0.008162 -0.008559 2.68259 1.54879 6.88660 0.007674 0.006801 -0.012376 12.38226 3.95288 6.87725 0.013558 0.007331 -0.013184 11.00167 1.55073 6.89055 0.008338 0.001146 -0.019857 9.63509 3.94973 6.84996 0.052615 -0.000624 -0.082857 9.61877 8.76111 6.87952 0.009654 0.017676 -0.014226 8.25141 6.38605 6.80405 0.053182 0.084995 -0.112008 6.84851 8.76041 6.88209 -0.004856 0.016393 -0.015598 11.00444 6.35762 6.87634 0.008261 0.003758 -0.019748 8.22538 3.95350 9.34958 -0.589454 1.014675 -0.245852 8.17414 5.42375 8.70317 -0.362873 -0.457415 0.334433 5.56185 4.86301 9.53776 0.076829 0.027536 -0.017774 4.69974 6.14082 9.51496 -0.141945 0.037554 -0.001176 7.63048 4.76463 9.25361 0.720576 -0.253172 -1.026502 4.67276 5.19344 9.28250 0.026091 0.011477 0.160930 8.64704 3.45788 11.03707 0.016173 -0.500179 0.279240 6.46583 4.71775 11.44368 0.196458 -0.448819 0.421398 7.70813 4.13175 11.91504 -0.128027 0.269459 1.042403 ----------------------------------------------------------------------------------- total drift: -0.000248 0.000029 0.011289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5771930011 eV energy without entropy= -454.5762501013 energy(sigma->0) = -454.57687870 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.191 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.199 7.840 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.363 0.218 7.210 7.792 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.210 7.787 52 0.375 0.214 7.205 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.205 7.793 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.215 7.809 61 0.376 0.217 7.201 7.794 62 0.385 0.228 7.224 7.836 63 0.375 0.215 7.204 7.794 64 0.376 0.216 7.203 7.795 65 1.129 0.632 0.340 2.101 66 1.145 0.653 0.329 2.127 67 1.158 0.650 0.351 2.160 68 1.180 0.631 0.352 2.163 69 0.149 0.635 0.000 0.785 70 0.148 0.639 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.156 0.622 0.000 0.778 73 0.522 0.697 0.111 1.329 -------------------------------------------------- tot 29.43 21.41 462.35 513.20 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 -0.000 -0.000 -0.000 -0.000 22 -0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 -0.000 -0.000 -0.000 -0.000 26 -0.000 -0.000 -0.000 -0.000 27 -0.000 -0.000 -0.000 -0.000 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 -0.000 -0.000 -0.000 30 -0.000 -0.000 -0.000 -0.000 31 -0.000 -0.000 -0.000 -0.000 32 -0.000 -0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 -0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8662.278 User time (sec): 6782.389 System time (sec): 1879.889 Elapsed time (sec): 8666.504 Maximum memory used (kb): 216692. Average memory used (kb): N/A Minor page faults: 255248 Major page faults: 0 Voluntary context switches: 4629