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 00:03:41 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 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 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 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- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.77 39 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 46 2.78 26 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 27 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 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 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 43 2.77 39 2.77 42 2.77 35 2.77 34 2.77 27 2.78 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 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 39 2.77 30 2.77 38 2.77 21 2.77 42 2.77 31 2.77 48 2.77 52 2.80 56 2.80 50 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 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.79 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 33 2.77 44 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 53 2.78 45 2.78 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 24 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 45 2.77 28 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 47 2.77 42 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.79 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.23 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.162 0.913 0.237- 57 2.76 62 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.537 0.409 0.319- 69 0.97 66 1.53 66 0.453 0.559 0.302- 69 0.99 65 1.53 62 2.23 49 2.72 67 0.250 0.504 0.327- 70 0.98 68 1.54 68 0.105 0.635 0.326- 70 0.98 67 1.54 53 2.77 69 0.442 0.483 0.316- 65 0.97 66 0.99 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.597 0.383 0.383- 72 0.336 0.514 0.398- 73 0.475 0.406 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660953860 0.663100220 0.000607990 0.411154470 0.913038030 0.000462820 0.411083100 0.663126370 0.000482810 0.160866870 0.913158350 0.000676630 0.911038370 0.412903910 0.000647560 0.911301400 0.162740580 0.000950930 0.661222380 0.412872210 0.000620250 0.161180820 0.163167580 0.000791560 0.910936810 0.913044950 0.000831310 0.910678020 0.663176030 0.000488380 0.660989200 0.912892560 0.000698510 0.160859680 0.663108560 0.000377490 0.661194010 0.162637050 0.000824130 0.411241480 0.412773000 0.000523610 0.411143790 0.162844050 0.000945250 0.161100830 0.412817450 0.000609550 0.744579760 0.745935690 0.079769490 0.745015430 0.495715900 0.079587940 0.494655960 0.746316910 0.079529700 0.994706890 0.495949690 0.079513880 0.494777800 0.995887110 0.079929440 0.245141590 0.246473060 0.080148870 0.244685950 0.996673440 0.079558040 0.995345610 0.246008110 0.079957790 0.494850770 0.495863850 0.079306990 0.244464640 0.746123570 0.079313750 0.244750430 0.495834330 0.079349680 0.994565580 0.745827980 0.079533780 0.744996790 0.245604480 0.079752790 0.744504620 0.995928230 0.079980950 0.494666770 0.245992870 0.079896800 0.994823670 0.995804730 0.080080470 0.328631770 0.329251040 0.157821720 0.077953940 0.578836430 0.156742240 0.078621890 0.328973500 0.157803610 0.828160730 0.578491940 0.157270660 0.578054540 0.079066530 0.157859280 0.578034460 0.829222520 0.157604780 0.328010020 0.079515070 0.157775520 0.827894150 0.829603770 0.157429390 0.578939360 0.578911970 0.156817910 0.579016670 0.328600230 0.157047110 0.328545290 0.579256950 0.156400550 0.829547780 0.327829880 0.157285920 0.327037930 0.831164660 0.156685320 0.078181050 0.079378040 0.157797980 0.077931850 0.829522090 0.157317480 0.828380330 0.078963530 0.157823010 0.411713280 0.412018150 0.235385080 0.411673510 0.161224170 0.237116750 0.159607050 0.412725680 0.236295190 0.661992260 0.161743200 0.236805560 0.160980430 0.663873700 0.234613160 0.911141630 0.912433030 0.237014590 0.909701400 0.663230880 0.235605510 0.661290950 0.912413840 0.236989870 0.161379110 0.161771670 0.237099720 0.911155640 0.412091740 0.236700120 0.911688490 0.161845240 0.237098500 0.663767100 0.411893960 0.235387230 0.411364190 0.912934000 0.236739420 0.411970680 0.665556070 0.234305670 0.161523250 0.912871700 0.236723430 0.661617960 0.662576250 0.236631710 0.537372150 0.408537020 0.319322810 0.453063520 0.558762180 0.302400100 0.250216100 0.503983120 0.326846430 0.104767720 0.634545330 0.325623630 0.441716500 0.482683910 0.315955140 0.152097670 0.533705260 0.321823060 0.597499280 0.383322990 0.382714510 0.335572680 0.513696380 0.397604640 0.474872470 0.405950950 0.409747970 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095386 0.66310022 0.00060799 0.41115447 0.91303803 0.00046282 0.41108310 0.66312637 0.00048281 0.16086687 0.91315835 0.00067663 0.91103837 0.41290391 0.00064756 0.91130140 0.16274058 0.00095093 0.66122238 0.41287221 0.00062025 0.16118082 0.16316758 0.00079156 0.91093681 0.91304495 0.00083131 0.91067802 0.66317603 0.00048838 0.66098920 0.91289256 0.00069851 0.16085968 0.66310856 0.00037749 0.66119401 0.16263705 0.00082413 0.41124148 0.41277300 0.00052361 0.41114379 0.16284405 0.00094525 0.16110083 0.41281745 0.00060955 0.74457976 0.74593569 0.07976949 0.74501543 0.49571590 0.07958794 0.49465596 0.74631691 0.07952970 0.99470689 0.49594969 0.07951388 0.49477780 0.99588711 0.07992944 0.24514159 0.24647306 0.08014887 0.24468595 0.99667344 0.07955804 0.99534561 0.24600811 0.07995779 0.49485077 0.49586385 0.07930699 0.24446464 0.74612357 0.07931375 0.24475043 0.49583433 0.07934968 0.99456558 0.74582798 0.07953378 0.74499679 0.24560448 0.07975279 0.74450462 0.99592823 0.07998095 0.49466677 0.24599287 0.07989680 0.99482367 0.99580473 0.08008047 0.32863177 0.32925104 0.15782172 0.07795394 0.57883643 0.15674224 0.07862189 0.32897350 0.15780361 0.82816073 0.57849194 0.15727066 0.57805454 0.07906653 0.15785928 0.57803446 0.82922252 0.15760478 0.32801002 0.07951507 0.15777552 0.82789415 0.82960377 0.15742939 0.57893936 0.57891197 0.15681791 0.57901667 0.32860023 0.15704711 0.32854529 0.57925695 0.15640055 0.82954778 0.32782988 0.15728592 0.32703793 0.83116466 0.15668532 0.07818105 0.07937804 0.15779798 0.07793185 0.82952209 0.15731748 0.82838033 0.07896353 0.15782301 0.41171328 0.41201815 0.23538508 0.41167351 0.16122417 0.23711675 0.15960705 0.41272568 0.23629519 0.66199226 0.16174320 0.23680556 0.16098043 0.66387370 0.23461316 0.91114163 0.91243303 0.23701459 0.90970140 0.66323088 0.23560551 0.66129095 0.91241384 0.23698987 0.16137911 0.16177167 0.23709972 0.91115564 0.41209174 0.23670012 0.91168849 0.16184524 0.23709850 0.66376710 0.41189396 0.23538723 0.41136419 0.91293400 0.23673942 0.41197068 0.66555607 0.23430567 0.16152325 0.91287170 0.23672343 0.66161796 0.66257625 0.23663171 0.53737215 0.40853702 0.31932281 0.45306352 0.55876218 0.30240010 0.25021610 0.50398312 0.32684643 0.10476772 0.63454533 0.32562363 0.44171650 0.48268391 0.31595514 0.15209767 0.53370526 0.32182306 0.59749928 0.38332299 0.38271451 0.33557268 0.51369638 0.39760464 0.47487247 0.40595095 0.40974797 position of ions in cartesian coordinates (Angst): 11.00379127 6.36678097 0.01766358 9.61980820 8.76656797 0.01344604 8.23364431 6.36703205 0.01402679 6.84556180 8.76772323 0.01965773 12.38950246 3.96451196 0.01881318 11.00565090 1.56255962 0.02762681 9.61964203 3.96420759 0.01801976 2.69150671 1.56665947 0.02299673 15.16088298 8.76663441 0.02415156 13.77287811 6.36750886 0.01418862 12.38889426 8.76517124 0.02029340 5.45934375 6.36686104 0.01096699 8.23216157 1.56156557 0.02394296 6.84757903 3.96325503 0.01521213 5.46102749 1.56355309 0.02746179 4.07454127 3.96368181 0.01770890 12.39013742 7.16212875 2.31749606 11.00788693 4.75963431 2.31222159 9.62137072 7.16578905 2.31052958 13.77748697 4.76187905 2.31006997 11.00620131 9.56204644 2.32214299 4.08417101 2.36652008 2.32851796 8.23781716 9.56959641 2.31135293 12.39902992 2.36205585 2.32296663 8.23515672 4.76105485 2.30405932 6.84645301 7.16393269 2.30425571 5.46215582 4.76077142 2.30529957 15.16110792 7.16109457 2.31064812 9.62120029 2.35818038 2.31701088 13.77512533 9.56244125 2.32363948 6.84796961 2.36190952 2.32119472 16.54970278 9.56125546 2.32653078 5.46869376 3.16131588 4.58510158 4.07301789 5.55771911 4.55374008 2.69532089 3.15865107 4.58457544 12.38857527 5.55441148 4.56909195 6.84713371 0.75916017 4.58619278 11.00536280 7.96181029 4.57879894 4.07740178 0.76346685 4.58375935 13.77764543 7.96547088 4.57370344 9.62781148 5.55844441 4.55593847 8.24107817 3.15506710 4.56259729 6.85363005 5.56175675 4.54381316 11.01442093 3.14767056 4.56953529 8.23335573 7.98045782 4.55208641 1.30681356 0.76215115 4.58441187 5.46243623 7.96468662 4.57045219 9.62189953 0.75817122 4.58513905 6.84862536 3.95600731 6.83850424 5.45792072 1.54799975 6.88881343 4.05747116 3.96280068 6.86494513 8.23605668 1.55298324 6.87977261 5.46492401 6.37420756 6.81607810 15.15976165 8.76075904 6.88584543 13.76235448 6.36803550 6.84490826 12.38958597 8.76057479 6.88512726 2.68596698 1.55325659 6.88831867 12.38630039 3.95671388 6.87670932 11.00497926 1.55396298 6.88828322 9.64243221 3.95481489 6.83856670 9.62155666 8.76556912 6.87785108 8.25695374 6.39036090 6.80714477 6.85124999 8.76497095 6.87738653 11.00824948 6.36175005 6.87472185 8.22249511 3.92258311 9.27709772 8.12053940 5.36497547 8.78545219 5.56792556 4.83901232 9.49567703 4.67911903 6.09261015 9.46015174 7.57300009 4.63450718 9.17925879 4.64485959 5.12439053 9.34973601 8.74934585 3.68048968 11.11877949 6.56811032 4.93227454 11.55137367 7.51523172 3.89775286 11.90416669 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4223889E+04 (-0.2538367E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.052273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634620 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403239.83429123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60271645 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00073484 eigenvalues EBANDS = 2467.72145633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.88874474 eV energy without entropy = 4223.88800991 energy(sigma->0) = 4223.88849980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327712E+04 (-0.3925300E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.052273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634620 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403239.83429123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60271645 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00572306 eigenvalues EBANDS = -1859.98390921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.82307869 eV energy without entropy = -103.81735563 energy(sigma->0) = -103.82117100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3233628E+03 (-0.3019098E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.052273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634620 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403239.83429123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60271645 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01001695 eigenvalues EBANDS = -2183.36240483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.18583429 eV energy without entropy = -427.19585124 energy(sigma->0) = -427.18917327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8488816E+01 (-0.8388607E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.052273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634620 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403239.83429123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60271645 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01132386 eigenvalues EBANDS = -2191.85252726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.67464982 eV energy without entropy = -435.68597368 energy(sigma->0) = -435.67842444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2984013E+00 (-0.2976210E+00) number of electron 674.0000009 magnetization 69.8727427 augmentation part 188.3364298 magnetization 53.6204302 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.052273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99165E+01 rms(broyden)= 0.99161E+01 rms(prec ) = 0.99933E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634620 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403239.83429123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60271645 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01135326 eigenvalues EBANDS = -2192.15095796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97305112 eV energy without entropy = -435.98440438 energy(sigma->0) = -435.97683554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4657401E+02 (-0.1116193E+02) number of electron 674.0000009 magnetization 67.2339333 augmentation part 199.3782998 magnetization 50.4935180 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.833943 electrons x Angstroem Tr[quadrupol] -14395.988339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020346 eV added-field ion interaction 9.501461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73233E+01 rms(broyden)= 0.73227E+01 rms(prec ) = 0.78762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13339705 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402402.23711557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05901142 PAW double counting = 52044.84674176 -50336.80849847 entropy T*S EENTRO = 0.00951860 eigenvalues EBANDS = -2907.29195794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.39904470 eV energy without entropy = -389.40856329 energy(sigma->0) = -389.40221756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.4204537E+03 (-0.4422402E+02) number of electron 674.0000008 magnetization 65.7501754 augmentation part 181.2251106 magnetization 46.3635761 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.540047 electrons x Angstroem Tr[quadrupol] -14402.186342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.251295 eV added-field ion interaction -347.694937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15070E+02 rms(broyden)= 0.15070E+02 rms(prec ) = 0.20382E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5927 1.0433 0.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1004.70604971 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403202.22219319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62292084 PAW double counting = 55821.47925605 -54145.21133958 entropy T*S EENTRO = 0.00797702 eigenvalues EBANDS = -2130.12531412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -809.85278482 eV energy without entropy = -809.86076184 energy(sigma->0) = -809.85544383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10016 total energy-change (2. order) : 0.3142666E+03 (-0.1134363E+02) number of electron 674.0000009 magnetization 62.8759235 augmentation part 195.7600553 magnetization 50.8045979 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.220714 electrons x Angstroem Tr[quadrupol] -14410.798765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.144272 eV added-field ion interaction 98.184740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91065E+01 rms(broyden)= 0.91062E+01 rms(prec ) = 0.10222E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 1.3761 0.3212 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.69274948 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402945.48083764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40036640 PAW double counting = 57727.43695341 -56075.35597779 entropy T*S EENTRO = -0.00799823 eigenvalues EBANDS = -2495.16126236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.58614828 eV energy without entropy = -495.57815006 energy(sigma->0) = -495.58348221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.7353215E+02 (-0.6575892E+01) number of electron 674.0000009 magnetization 60.0795413 augmentation part 199.9118575 magnetization 50.4784462 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.451817 electrons x Angstroem Tr[quadrupol] -14388.448336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005972 eV added-field ion interaction -15.932097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59423E+01 rms(broyden)= 0.59420E+01 rms(prec ) = 0.80584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 1.6901 0.6811 0.3645 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.71421195 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402320.55379556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92122643 PAW double counting = 60539.18218760 -58917.63374929 entropy T*S EENTRO = -0.01464183 eigenvalues EBANDS = -2906.55929898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.05400123 eV energy without entropy = -422.03935939 energy(sigma->0) = -422.04912061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) : 0.3962526E+02 (-0.3853647E+01) number of electron 674.0000009 magnetization 58.1051324 augmentation part 200.0886733 magnetization 43.2662739 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.277362 electrons x Angstroem Tr[quadrupol] -14416.516980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.151727 eV added-field ion interaction -107.484115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37321E+01 rms(broyden)= 0.37319E+01 rms(prec ) = 0.53696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.8168 0.6350 0.6350 0.3470 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.01643935 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403005.52783510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.35929563 PAW double counting = 61084.84193430 -59456.91439052 entropy T*S EENTRO = -0.01230798 eigenvalues EBANDS = -2101.08173893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42874480 eV energy without entropy = -382.41643682 energy(sigma->0) = -382.42464214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.5962643E+01 (-0.2343866E+01) number of electron 674.0000009 magnetization 56.5708260 augmentation part 199.5579774 magnetization 40.8237050 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.576730 electrons x Angstroem Tr[quadrupol] -14429.453312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009731 eV added-field ion interaction -28.940549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46744E+01 rms(broyden)= 0.46741E+01 rms(prec ) = 0.60049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 2.0930 0.6711 0.4626 0.4626 0.1225 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.70200150 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403208.48736160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.62523533 PAW double counting = 61595.57759287 -59969.59022164 entropy T*S EENTRO = -0.00473055 eigenvalues EBANDS = -1981.10376201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39138765 eV energy without entropy = -388.38665710 energy(sigma->0) = -388.38981080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.1240421E+02 (-0.6837735E+00) number of electron 674.0000009 magnetization 55.6028645 augmentation part 200.5162321 magnetization 39.1966244 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.038831 electrons x Angstroem Tr[quadrupol] -14422.087071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.948545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30823E+01 rms(broyden)= 0.30818E+01 rms(prec ) = 0.39614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6418 2.0564 0.5641 0.5641 0.4564 0.4564 0.1221 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60078275 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -403031.80163583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.74026041 PAW double counting = 62229.78113800 -60611.89055719 entropy T*S EENTRO = 0.00244443 eigenvalues EBANDS = -2167.30946824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.98717722 eV energy without entropy = -375.98962166 energy(sigma->0) = -375.98799203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.1442749E+01 (-0.3234278E+00) number of electron 674.0000009 magnetization 54.7803397 augmentation part 200.9701036 magnetization 38.6980709 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.272659 electrons x Angstroem Tr[quadrupol] -14416.364913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002175 eV added-field ion interaction 11.241623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23460E+01 rms(broyden)= 0.23459E+01 rms(prec ) = 0.30623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.0822 0.5873 0.5873 0.6378 0.1222 0.3943 0.3943 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.89172971 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402898.74888777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59360176 PAW double counting = 62105.73458506 -60487.42408301 entropy T*S EENTRO = 0.00259322 eigenvalues EBANDS = -2306.48382599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.54442857 eV energy without entropy = -374.54702179 energy(sigma->0) = -374.54529298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.9185282E+00 (-0.1742072E+00) number of electron 674.0000009 magnetization 53.1669991 augmentation part 201.0390353 magnetization 37.6311090 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.349367 electrons x Angstroem Tr[quadrupol] -14411.780059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003571 eV added-field ion interaction 13.361865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15320E+01 rms(broyden)= 0.15320E+01 rms(prec ) = 0.17918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6420 2.1250 0.7809 0.7809 0.6083 0.4462 0.4462 0.1222 0.2703 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.01057613 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402811.44765261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56356858 PAW double counting = 62142.14292529 -60524.32134242 entropy T*S EENTRO = -0.01731046 eigenvalues EBANDS = -2392.44652334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.62590038 eV energy without entropy = -373.60858992 energy(sigma->0) = -373.62013022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.4102054E+01 (-0.1434782E+00) number of electron 674.0000009 magnetization 51.2161382 augmentation part 201.1975665 magnetization 35.7544879 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.502341 electrons x Angstroem Tr[quadrupol] -14405.408372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007382 eV added-field ion interaction 14.716130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13660E+01 rms(broyden)= 0.13659E+01 rms(prec ) = 0.15467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6411 2.0979 0.9214 0.9214 0.5562 0.5562 0.3915 0.3915 0.1222 0.2264 0.2264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36102930 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402695.71619029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82533345 PAW double counting = 62241.01292414 -60624.08169886 entropy T*S EENTRO = -0.00823170 eigenvalues EBANDS = -2509.01097887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72795437 eV energy without entropy = -377.71972268 energy(sigma->0) = -377.72521047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.5012998E+01 (-0.1373091E+00) number of electron 674.0000009 magnetization 48.6158196 augmentation part 200.9913476 magnetization 33.4342276 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.523527 electrons x Angstroem Tr[quadrupol] -14404.596037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008018 eV added-field ion interaction 13.774776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13813E+01 rms(broyden)= 0.13813E+01 rms(prec ) = 0.16470E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 1.9982 1.1438 1.1438 0.6465 0.6465 0.4209 0.3626 0.3626 0.1222 0.2804 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.41903961 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402696.38503506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.90310486 PAW double counting = 62218.50000348 -60599.74917619 entropy T*S EENTRO = -0.00995201 eigenvalues EBANDS = -2511.30879559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74095244 eV energy without entropy = -382.73100043 energy(sigma->0) = -382.73763510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.4508591E+01 (-0.1975910E+00) number of electron 674.0000009 magnetization 46.1351531 augmentation part 200.5395886 magnetization 31.3107956 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.493017 electrons x Angstroem Tr[quadrupol] -14405.938061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007111 eV added-field ion interaction 11.501041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98302E+00 rms(broyden)= 0.98299E+00 rms(prec ) = 0.10984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 1.8070 1.8070 1.0647 0.6802 0.6802 0.6339 0.3707 0.3707 0.1222 0.2778 0.2302 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14621123 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402750.31916397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.87256325 PAW double counting = 62149.80890978 -60528.29153575 entropy T*S EENTRO = -0.00667837 eigenvalues EBANDS = -2459.34970791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.24954329 eV energy without entropy = -387.24286492 energy(sigma->0) = -387.24731717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.3777268E+01 (-0.9855812E-01) number of electron 674.0000009 magnetization 44.2044339 augmentation part 200.4005214 magnetization 29.8495256 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.546183 electrons x Angstroem Tr[quadrupol] -14406.348219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008727 eV added-field ion interaction 25.778045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69354E+00 rms(broyden)= 0.69353E+00 rms(prec ) = 0.75715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.9693 1.9693 0.9914 0.6791 0.6791 0.6518 0.4017 0.4017 0.4021 0.1222 0.2558 0.2449 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.42159956 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402762.38651579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07326826 PAW double counting = 62127.39659410 -60505.11323620 entropy T*S EENTRO = -0.01258424 eigenvalues EBANDS = -2463.29579527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02681113 eV energy without entropy = -391.01422690 energy(sigma->0) = -391.02261639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.3096587E+01 (-0.4934425E-01) number of electron 674.0000009 magnetization 41.0143260 augmentation part 200.4236554 magnetization 27.3270187 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.561771 electrons x Angstroem Tr[quadrupol] -14406.077903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009232 eV added-field ion interaction 33.218219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65704E+00 rms(broyden)= 0.65703E+00 rms(prec ) = 0.74781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 2.1687 2.1687 0.7014 0.7014 0.8155 0.8155 0.7553 0.4005 0.4005 0.1222 0.3150 0.2681 0.2307 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.86126832 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402750.47973037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.64678646 PAW double counting = 62113.60745292 -60491.53032879 entropy T*S EENTRO = -0.01649648 eigenvalues EBANDS = -2483.10220848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12339798 eV energy without entropy = -394.10690150 energy(sigma->0) = -394.11789916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.3640576E+01 (-0.1147019E+00) number of electron 674.0000009 magnetization 38.4625697 augmentation part 200.4442306 magnetization 26.0830972 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.565578 electrons x Angstroem Tr[quadrupol] -14405.956719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009358 eV added-field ion interaction 31.755819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63193E+00 rms(broyden)= 0.63192E+00 rms(prec ) = 0.69406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.2674 2.2674 0.9953 0.9953 0.6971 0.6971 0.6446 0.4386 0.3863 0.3863 0.1222 0.2865 0.2607 0.2270 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.39874255 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402748.57431087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.03923412 PAW double counting = 62041.78727106 -60419.52581504 entropy T*S EENTRO = -0.02005973 eigenvalues EBANDS = -2484.75889424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.76397370 eV energy without entropy = -397.74391397 energy(sigma->0) = -397.75728712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.2346787E+01 (-0.7467684E-01) number of electron 674.0000009 magnetization 34.8388605 augmentation part 200.4246420 magnetization 23.4565029 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.543705 electrons x Angstroem Tr[quadrupol] -14406.338833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008648 eV added-field ion interaction 30.527718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56060E+00 rms(broyden)= 0.56059E+00 rms(prec ) = 0.59508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7523 2.3993 2.3993 1.2396 1.2396 0.6869 0.6869 0.6412 0.6412 0.3836 0.3836 0.1222 0.3220 0.2648 0.2338 0.1845 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.17135153 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402756.92402885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.37587455 PAW double counting = 61981.34359234 -60358.83190250 entropy T*S EENTRO = -0.02206100 eigenvalues EBANDS = -2476.11344570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.11076118 eV energy without entropy = -400.08870018 energy(sigma->0) = -400.10340751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12037 total energy-change (2. order) :-0.3056209E+01 (-0.1126560E+00) number of electron 674.0000009 magnetization 29.2486405 augmentation part 200.3398946 magnetization 19.0586623 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.471204 electrons x Angstroem Tr[quadrupol] -14406.716081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006496 eV added-field ion interaction 19.427517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47446E+00 rms(broyden)= 0.47445E+00 rms(prec ) = 0.50248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 4.1048 2.2663 1.4316 1.4316 0.6900 0.6900 0.7164 0.7164 0.5787 0.3888 0.3888 0.1222 0.3082 0.2645 0.2330 0.1847 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.07330339 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402774.67684313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08100978 PAW double counting = 61908.89264512 -60286.13282496 entropy T*S EENTRO = -0.01350952 eigenvalues EBANDS = -2448.28060912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.16696999 eV energy without entropy = -403.15346046 energy(sigma->0) = -403.16246681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12930 total energy-change (2. order) :-0.4119178E+01 (-0.2054815E+00) number of electron 674.0000009 magnetization 25.3609776 augmentation part 200.1406241 magnetization 17.5484662 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.237491 electrons x Angstroem Tr[quadrupol] -14408.439324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 10.500223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67476E+00 rms(broyden)= 0.67474E+00 rms(prec ) = 0.77440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 5.1628 2.4703 1.4970 1.4970 0.6973 0.6973 0.7285 0.7285 0.6536 0.3877 0.3877 0.1222 0.3101 0.2647 0.2545 0.2299 0.1846 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.15085438 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402814.68915522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.03020780 PAW double counting = 61803.51969713 -60180.48487513 entropy T*S EENTRO = -0.02642561 eigenvalues EBANDS = -2400.67630956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.28614777 eV energy without entropy = -407.25972216 energy(sigma->0) = -407.27733923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.1524798E+01 (-0.8964042E-01) number of electron 674.0000009 magnetization 24.4849956 augmentation part 199.9940420 magnetization 18.4273003 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.001400 electrons x Angstroem Tr[quadrupol] -14410.804849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.116179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64207E+00 rms(broyden)= 0.64206E+00 rms(prec ) = 0.73069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 5.1488 2.4613 1.4941 1.4941 0.6970 0.6970 0.7285 0.7285 0.6549 0.3876 0.3876 0.1222 0.3104 0.2643 0.2583 0.2304 0.1846 0.1955 0.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76846024 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402861.36803613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00041918 PAW double counting = 61682.87687525 -60059.18705335 entropy T*S EENTRO = -0.02350637 eigenvalues EBANDS = -2344.76796286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81094558 eV energy without entropy = -408.78743922 energy(sigma->0) = -408.80311013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.3855771E+00 (-0.6732081E-02) number of electron 674.0000009 magnetization 24.5272265 augmentation part 199.6056557 magnetization 17.9685608 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.068646 electrons x Angstroem Tr[quadrupol] -14411.376080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -4.059120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83632E+00 rms(broyden)= 0.83551E+00 rms(prec ) = 0.95709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 5.1439 2.4636 1.4939 1.4939 0.6969 0.6969 0.7282 0.7282 0.6552 0.3877 0.3877 0.1222 0.3103 0.2646 0.2580 0.2304 0.1846 0.1956 0.0257 0.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59302328 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402873.15231481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73679849 PAW double counting = 61655.28223789 -60031.45458201 entropy T*S EENTRO = -0.02365974 eigenvalues EBANDS = -2329.06788425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19652270 eV energy without entropy = -409.17286297 energy(sigma->0) = -409.18863613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) : 0.6573868E+00 (-0.2749692E-02) number of electron 674.0000009 magnetization 21.3921432 augmentation part 199.7890548 magnetization 15.1817134 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.036972 electrons x Angstroem Tr[quadrupol] -14411.165581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -3.289271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67727E+00 rms(broyden)= 0.67721E+00 rms(prec ) = 0.77447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8471 5.4247 2.4695 1.5418 1.5418 0.6987 0.6987 0.7335 0.7335 0.6066 0.4642 0.4642 0.3883 0.3883 0.1222 0.3120 0.2623 0.2504 0.2304 0.1846 0.1958 0.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36297088 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402867.60906580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35971966 PAW double counting = 61648.25815799 -60024.40122151 entropy T*S EENTRO = -0.03248972 eigenvalues EBANDS = -2335.36706590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53913594 eV energy without entropy = -408.50664622 energy(sigma->0) = -408.52830603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13478 total energy-change (2. order) :-0.1904415E+01 (-0.3694367E-01) number of electron 674.0000009 magnetization 20.3015299 augmentation part 199.6116216 magnetization 15.2057175 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.184425 electrons x Angstroem Tr[quadrupol] -14412.660961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000995 eV added-field ion interaction -11.455522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82913E+00 rms(broyden)= 0.82897E+00 rms(prec ) = 0.94953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8471 5.5993 2.4829 1.5731 1.5731 0.6968 0.6968 0.6862 0.6862 0.7250 0.7250 0.6092 0.3878 0.3878 0.1222 0.3118 0.2668 0.2668 0.2315 0.1846 0.1962 0.1315 0.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.19576494 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402886.02576222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80110722 PAW double counting = 61591.42220979 -59967.57172288 entropy T*S EENTRO = -0.01394293 eigenvalues EBANDS = -2309.14106338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44355102 eV energy without entropy = -410.42960809 energy(sigma->0) = -410.43890338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.1441563E+00 (-0.4417405E-02) number of electron 674.0000009 magnetization 19.3129738 augmentation part 199.6318743 magnetization 14.7133802 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.207439 electrons x Angstroem Tr[quadrupol] -14413.134539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction -9.790440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79473E+00 rms(broyden)= 0.79473E+00 rms(prec ) = 0.91245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8364 5.7144 2.4991 1.5910 1.5910 0.8094 0.8094 0.6894 0.6894 0.7199 0.7199 0.6150 0.3877 0.3877 0.1222 0.3113 0.2626 0.2626 0.2309 0.1846 0.1959 0.1785 0.1785 0.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86058291 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402883.98345288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65459774 PAW double counting = 61578.88055987 -59955.07661393 entropy T*S EENTRO = -0.01118215 eigenvalues EBANDS = -2312.80205730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58770728 eV energy without entropy = -410.57652513 energy(sigma->0) = -410.58397989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.2836727E+00 (-0.2891761E-02) number of electron 674.0000009 magnetization 19.8386864 augmentation part 199.8548797 magnetization 16.1839041 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.215333 electrons x Angstroem Tr[quadrupol] -14413.374574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001356 eV added-field ion interaction -8.878079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62096E+00 rms(broyden)= 0.62058E+00 rms(prec ) = 0.69299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8239 5.7167 2.4920 1.5840 1.5840 0.8058 0.8058 0.6853 0.6853 0.7225 0.7225 0.5070 0.6178 0.3876 0.3876 0.1222 0.3112 0.2701 0.2664 0.2304 0.1846 0.1950 0.2010 0.2010 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77284623 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402883.22357312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36735899 PAW double counting = 61568.11072261 -59944.27529753 entropy T*S EENTRO = -0.01640831 eigenvalues EBANDS = -2314.49688729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87137997 eV energy without entropy = -410.85497166 energy(sigma->0) = -410.86591053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.2082167E+00 (-0.7672291E-03) number of electron 674.0000009 magnetization 21.4347439 augmentation part 199.7043606 magnetization 17.1851697 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.211468 electrons x Angstroem Tr[quadrupol] -14413.184717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -8.087803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73672E+00 rms(broyden)= 0.73663E+00 rms(prec ) = 0.84320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 5.7283 2.4955 1.5821 1.5821 1.2646 0.8807 0.8807 0.6900 0.6900 0.7221 0.7221 0.6275 0.3873 0.3873 0.1222 0.3116 0.2629 0.2559 0.2559 0.2402 0.2225 0.1846 0.1953 0.1490 0.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56317033 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402881.94056303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18264235 PAW double counting = 61571.43231717 -59947.61457163 entropy T*S EENTRO = -0.01524542 eigenvalues EBANDS = -2316.57720488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07959666 eV energy without entropy = -411.06435124 energy(sigma->0) = -411.07451485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) : 0.5639556E+00 (-0.2472591E-02) number of electron 674.0000009 magnetization 21.5956852 augmentation part 199.6560968 magnetization 16.4562797 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.164812 electrons x Angstroem Tr[quadrupol] -14412.371218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction -5.811642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82628E+00 rms(broyden)= 0.82622E+00 rms(prec ) = 0.96545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8192 5.6913 2.5002 1.5193 1.5817 1.5817 0.8993 0.8993 0.6907 0.6907 0.7213 0.7213 0.6279 0.3873 0.3873 0.3113 0.2547 0.2547 0.2632 0.1222 0.2460 0.2281 0.1846 0.1956 0.1261 0.1261 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83984525 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402871.20891839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77454319 PAW double counting = 61576.40278985 -59952.60651404 entropy T*S EENTRO = -0.01243397 eigenvalues EBANDS = -2329.59481145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51564111 eV energy without entropy = -410.50320714 energy(sigma->0) = -410.51149645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.2687529E+00 (-0.1955618E-03) number of electron 674.0000009 magnetization 19.2671567 augmentation part 199.6621901 magnetization 14.0693279 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.158357 electrons x Angstroem Tr[quadrupol] -14412.292476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction -5.584024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82166E+00 rms(broyden)= 0.82166E+00 rms(prec ) = 0.96022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8182 5.8023 2.4800 1.5829 1.5829 1.0340 1.0340 0.8689 0.8689 0.6913 0.6913 0.7225 0.7225 0.6376 0.3871 0.3871 0.3099 0.3099 0.3116 0.1222 0.2634 0.2484 0.2314 0.1846 0.1963 0.1664 0.1664 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06752366 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402870.07624142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03660135 PAW double counting = 61576.98914064 -59953.18975433 entropy T*S EENTRO = -0.01361163 eigenvalues EBANDS = -2330.95040497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24688824 eV energy without entropy = -410.23327661 energy(sigma->0) = -410.24235103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13137 total energy-change (2. order) :-0.5686740E+00 (-0.2504649E-02) number of electron 674.0000009 magnetization 19.4091821 augmentation part 199.6283030 magnetization 15.2319451 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.234413 electrons x Angstroem Tr[quadrupol] -14413.352806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001608 eV added-field ion interaction -8.265940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81899E+00 rms(broyden)= 0.81899E+00 rms(prec ) = 0.95130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 5.8168 2.4784 1.5829 1.5829 1.2202 1.2202 0.8711 0.8711 0.6917 0.6917 0.7229 0.7229 0.6366 0.3871 0.3871 0.3116 0.3116 0.3115 0.2635 0.2494 0.2312 0.1222 0.1846 0.1961 0.1656 0.1656 0.0884 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.38473433 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402884.29317285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51761055 PAW double counting = 61573.48714839 -59949.70291836 entropy T*S EENTRO = -0.00620439 eigenvalues EBANDS = -2314.09261831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81556219 eV energy without entropy = -410.80935781 energy(sigma->0) = -410.81349406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.6094107E-01 (-0.6150583E-04) number of electron 674.0000009 magnetization 18.7595727 augmentation part 199.6294908 magnetization 14.5193813 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.230138 electrons x Angstroem Tr[quadrupol] -14413.288264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001549 eV added-field ion interaction -8.115194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81992E+00 rms(broyden)= 0.81992E+00 rms(prec ) = 0.95224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 6.0463 2.4562 2.2523 2.2523 1.5729 1.5729 0.8900 0.8900 0.6939 0.6939 0.7280 0.7280 0.6169 0.4153 0.4153 0.3880 0.3880 0.1222 0.3120 0.2788 0.2788 0.2626 0.2503 0.2317 0.1966 0.1846 0.1719 0.1646 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53553807 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402883.51911917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57370183 PAW double counting = 61573.75266761 -59949.97052092 entropy T*S EENTRO = -0.00660980 eigenvalues EBANDS = -2315.01013719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75462112 eV energy without entropy = -410.74801133 energy(sigma->0) = -410.75241786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.1555852E+00 (-0.2429357E-03) number of electron 674.0000009 magnetization 8.2165437 augmentation part 199.6246666 magnetization 4.2341869 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.250058 electrons x Angstroem Tr[quadrupol] -14413.535042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction -8.817619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82112E+00 rms(broyden)= 0.82112E+00 rms(prec ) = 0.95719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 9.8828 3.6423 3.6423 2.2927 1.5149 1.5149 0.8937 0.8937 0.6974 0.6974 0.7789 0.7789 0.6929 0.6929 0.6269 0.3871 0.3871 0.3421 0.3178 0.3178 0.1222 0.2631 0.2467 0.2322 0.1967 0.1846 0.1773 0.1759 0.1623 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83283367 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402886.66273765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44071970 PAW double counting = 61572.43668409 -59948.67191839 entropy T*S EENTRO = -0.00484792 eigenvalues EBANDS = -2311.17079825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91020630 eV energy without entropy = -410.90535837 energy(sigma->0) = -410.90859032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) :-0.1671173E+01 (-0.4968037E-01) number of electron 674.0000009 magnetization 4.1733364 augmentation part 199.2550981 magnetization 3.4172582 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.531306 electrons x Angstroem Tr[quadrupol] -14417.376475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008258 eV added-field ion interaction -18.735086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99905E+00 rms(broyden)= 0.99832E+00 rms(prec ) = 0.12450E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 11.1880 3.5174 3.5174 2.2913 1.4767 1.4767 0.8442 0.8442 0.6967 0.6967 0.7507 0.7176 0.7176 0.6797 0.6797 0.3871 0.3871 0.3453 0.3187 0.3187 0.1222 0.2636 0.2470 0.2322 0.1967 0.1847 0.1859 0.1762 0.1621 0.0884 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.90893722 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402930.71703392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31054822 PAW double counting = 61551.83004886 -59928.58004412 entropy T*S EENTRO = 0.02988365 eigenvalues EBANDS = -2257.25357797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58137962 eV energy without entropy = -412.61126327 energy(sigma->0) = -412.59134083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17378 total energy-change (2. order) : 0.5489129E+00 (-0.1790259E-01) number of electron 674.0000009 magnetization 7.6489813 augmentation part 199.3006055 magnetization 7.1954793 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.575179 electrons x Angstroem Tr[quadrupol] -14417.629908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009678 eV added-field ion interaction -37.443241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95025E+00 rms(broyden)= 0.95021E+00 rms(prec ) = 0.11593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 11.3657 2.1931 2.1931 2.0457 1.2902 1.2902 1.3149 1.3149 0.8351 0.8351 0.6987 0.6987 0.7220 0.7220 0.6705 0.6705 0.3872 0.3872 0.4203 0.1222 0.3423 0.3044 0.3044 0.2627 0.2458 0.2323 0.1967 0.1846 0.1624 0.1762 0.1725 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.19936197 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402932.67418463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59818358 PAW double counting = 61529.53469502 -59906.31255149 entropy T*S EENTRO = 0.03500158 eigenvalues EBANDS = -2236.30283120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03246672 eV energy without entropy = -412.06746829 energy(sigma->0) = -412.04413391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.7307549E+00 (-0.5110357E-01) number of electron 674.0000009 magnetization 5.2725570 augmentation part 200.0497001 magnetization 4.2555510 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.340698 electrons x Angstroem Tr[quadrupol] -14416.670284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003396 eV added-field ion interaction -27.261440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32939E+00 rms(broyden)= 0.32499E+00 rms(prec ) = 0.33950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 13.1860 2.0390 1.8712 1.8712 1.5203 1.5203 1.2696 1.2696 0.8631 0.8631 0.7972 0.7972 0.6982 0.6982 0.6225 0.6225 0.5610 0.3870 0.3870 0.3824 0.3489 0.1222 0.2983 0.2983 0.2627 0.2450 0.2323 0.1967 0.1846 0.1624 0.1757 0.1724 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.38744612 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402902.24406798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73826066 PAW double counting = 61596.37259148 -59973.35348165 entropy T*S EENTRO = 0.00724089 eigenvalues EBANDS = -2276.56106956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76322161 eV energy without entropy = -412.77046249 energy(sigma->0) = -412.76563523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17492 total energy-change (2. order) :-0.1968737E+01 (-0.1055826E-01) number of electron 674.0000009 magnetization 1.6811861 augmentation part 200.0637965 magnetization 1.0679552 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.516321 electrons x Angstroem Tr[quadrupol] -14418.579179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007799 eV added-field ion interaction -25.909170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28131E+00 rms(broyden)= 0.28111E+00 rms(prec ) = 0.29464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 16.1186 2.4143 2.4143 2.0757 1.7304 1.7304 0.9362 0.9362 1.0280 1.0280 0.8065 0.8065 0.7000 0.7000 0.6405 0.6405 0.6601 0.3872 0.3872 0.4377 0.3586 0.1222 0.3121 0.3121 0.2700 0.2610 0.2457 0.2323 0.1967 0.1846 0.1624 0.1758 0.1723 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.73531268 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402919.44894797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77308988 PAW double counting = 61594.91726578 -59972.22969758 entropy T*S EENTRO = 0.00325304 eigenvalues EBANDS = -2260.37209318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73195891 eV energy without entropy = -414.73521195 energy(sigma->0) = -414.73304326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17518 total energy-change (2. order) :-0.4750562E+00 (-0.1388938E-01) number of electron 674.0000009 magnetization -0.0550181 augmentation part 199.9574677 magnetization 0.2013970 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.763117 electrons x Angstroem Tr[quadrupol] -14421.667296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017036 eV added-field ion interaction -26.909263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24801E+00 rms(broyden)= 0.24789E+00 rms(prec ) = 0.27004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 19.8426 2.4519 2.4519 1.9569 1.7102 1.7102 0.9585 0.9585 1.1423 1.1423 0.8165 0.8165 0.6997 0.6997 0.7055 0.6725 0.6725 0.5536 0.3871 0.3871 0.3825 0.3558 0.1222 0.3003 0.3003 0.2627 0.2550 0.2451 0.2323 0.1967 0.1846 0.1624 0.1758 0.1723 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.72598168 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402957.14448366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12677453 PAW double counting = 61579.26558538 -59956.85607960 entropy T*S EENTRO = 0.00101508 eigenvalues EBANDS = -2221.21566693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20701506 eV energy without entropy = -415.20803014 energy(sigma->0) = -415.20735342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16824 total energy-change (2. order) :-0.4121598E+00 (-0.5352064E-02) number of electron 674.0000009 magnetization -0.2491177 augmentation part 199.2980519 magnetization -0.1795257 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.863539 electrons x Angstroem Tr[quadrupol] -14423.177151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021815 eV added-field ion interaction -25.297439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76607E+00 rms(broyden)= 0.76467E+00 rms(prec ) = 0.90250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 20.7090 2.0434 2.0434 1.8502 1.6605 1.6605 1.3816 1.3816 1.0602 1.0602 0.7981 0.7981 0.6995 0.6995 0.6787 0.6787 0.6602 0.4812 0.3869 0.3869 0.3989 0.3989 0.1222 0.3055 0.3055 0.2743 0.2632 0.2430 0.2336 0.2304 0.1967 0.1846 0.1624 0.1758 0.1723 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.33302726 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402971.50272776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84771802 PAW double counting = 61589.89076556 -59967.64468466 entropy T*S EENTRO = 0.03440880 eigenvalues EBANDS = -2208.46754056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61917489 eV energy without entropy = -415.65358368 energy(sigma->0) = -415.63064449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15866 total energy-change (2. order) : 0.7288730E+00 (-0.3843412E-02) number of electron 674.0000009 magnetization -0.2386622 augmentation part 199.7884818 magnetization 0.7519159 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.847785 electrons x Angstroem Tr[quadrupol] -14422.045605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021027 eV added-field ion interaction -45.071652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41615E+00 rms(broyden)= 0.41506E+00 rms(prec ) = 0.46488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 21.0435 2.0956 2.0956 1.8297 1.4908 1.4908 1.2568 1.2568 1.2610 1.2610 0.8074 0.8074 0.6961 0.6961 0.6441 0.6441 0.6235 0.6017 0.6017 0.3872 0.3872 0.4085 0.1222 0.3407 0.3042 0.3042 0.2994 0.2627 0.2474 0.2324 0.2350 0.1967 0.1846 0.1624 0.1758 0.1723 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.55960316 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402955.31254746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37859397 PAW double counting = 61590.68108073 -59968.52440392 entropy T*S EENTRO = 0.00929890 eigenvalues EBANDS = -2204.57178569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89030186 eV energy without entropy = -414.89960076 energy(sigma->0) = -414.89340150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15049 total energy-change (2. order) :-0.4605319E+00 (-0.2464335E-02) number of electron 674.0000009 magnetization 0.1242320 augmentation part 200.0398429 magnetization 0.6662472 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.805136 electrons x Angstroem Tr[quadrupol] -14421.231716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018964 eV added-field ion interaction -52.413122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24538E+00 rms(broyden)= 0.24429E+00 rms(prec ) = 0.28483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 21.6120 2.1604 2.1604 1.7029 1.7029 1.3843 1.3843 1.5610 1.0730 1.0730 0.8603 0.8603 0.7787 0.7787 0.6991 0.6991 0.6244 0.6244 0.6180 0.3872 0.3872 0.4344 0.3299 0.3164 0.3164 0.1222 0.2782 0.2624 0.2456 0.2321 0.2388 0.1846 0.1967 0.1955 0.1624 0.1758 0.1723 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.22019471 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402941.74020581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89971725 PAW double counting = 61593.16126969 -59971.06774397 entropy T*S EENTRO = 0.00350400 eigenvalues EBANDS = -2210.71742808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35083376 eV energy without entropy = -415.35433775 energy(sigma->0) = -415.35200176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14793 total energy-change (2. order) :-0.3463040E+00 (-0.1465099E-02) number of electron 674.0000009 magnetization 0.6348974 augmentation part 200.1267692 magnetization 0.9167270 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.759632 electrons x Angstroem Tr[quadrupol] -14420.389576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016881 eV added-field ion interaction -53.983754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23417E+00 rms(broyden)= 0.23386E+00 rms(prec ) = 0.26573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 21.7704 2.1465 2.1465 1.9267 1.9267 1.3393 1.3393 1.3047 1.1839 1.1839 0.8193 0.8193 0.7771 0.7771 0.7009 0.7009 0.6460 0.5953 0.5953 0.4742 0.3871 0.3871 0.3671 0.3671 0.1222 0.3261 0.3041 0.3041 0.2630 0.2323 0.2453 0.2453 0.0884 0.1967 0.1624 0.1723 0.1757 0.1846 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.65164640 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402924.87696919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48924932 PAW double counting = 61611.28055463 -59989.33286063 entropy T*S EENTRO = 0.00549626 eigenvalues EBANDS = -2225.80411305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69713780 eV energy without entropy = -415.70263407 energy(sigma->0) = -415.69896989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13036 total energy-change (2. order) :-0.2058473E+00 (-0.6809555E-03) number of electron 674.0000009 magnetization 1.2502973 augmentation part 200.1212280 magnetization 1.4187945 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.735097 electrons x Angstroem Tr[quadrupol] -14420.013887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015808 eV added-field ion interaction -52.240165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19363E+00 rms(broyden)= 0.19362E+00 rms(prec ) = 0.22196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 22.0715 2.3421 2.3421 1.8577 1.8577 1.3794 1.3794 1.2694 1.2694 1.2024 0.8088 0.8088 0.7602 0.7602 0.7071 0.7071 0.5943 0.5943 0.6291 0.5702 0.5702 0.3871 0.3871 0.4163 0.3500 0.1222 0.3079 0.3079 0.2864 0.2627 0.2450 0.2322 0.2395 0.0884 0.1967 0.1846 0.1624 0.1758 0.1723 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.39630816 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402916.01849438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22508075 PAW double counting = 61623.49151143 -60001.63877585 entropy T*S EENTRO = 0.00225265 eigenvalues EBANDS = -2236.25072626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90298506 eV energy without entropy = -415.90523771 energy(sigma->0) = -415.90373594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13429 total energy-change (2. order) :-0.1437456E+00 (-0.8023274E-03) number of electron 674.0000009 magnetization 1.4421228 augmentation part 200.1427686 magnetization 1.4377253 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.685965 electrons x Angstroem Tr[quadrupol] -14419.329554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013766 eV added-field ion interaction -48.748522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16847E+00 rms(broyden)= 0.16847E+00 rms(prec ) = 0.19751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 22.2870 2.4028 2.4028 1.7132 1.7132 1.5555 1.5555 1.2616 1.2616 1.2006 0.8842 0.8842 0.7426 0.7426 0.6935 0.6935 0.7448 0.7448 0.6067 0.6067 0.6037 0.3871 0.3871 0.4126 0.3481 0.3481 0.1222 0.2971 0.2915 0.2915 0.2629 0.2454 0.2322 0.2376 0.0884 0.1967 0.1846 0.1624 0.1758 0.1722 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.88999361 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402897.10165680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99615788 PAW double counting = 61627.66966574 -60005.91027698 entropy T*S EENTRO = 0.00092953 eigenvalues EBANDS = -2258.48140210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04673067 eV energy without entropy = -416.04766020 energy(sigma->0) = -416.04704051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12565 total energy-change (2. order) :-0.5121777E-01 (-0.4186422E-03) number of electron 674.0000009 magnetization 1.5299141 augmentation part 200.1645317 magnetization 1.4493686 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.643844 electrons x Angstroem Tr[quadrupol] -14418.788072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012127 eV added-field ion interaction -43.834196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14886E+00 rms(broyden)= 0.14886E+00 rms(prec ) = 0.17426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 22.2762 2.4582 2.4582 1.8782 1.8782 1.2820 1.2820 1.3573 1.3573 1.2596 0.9999 0.9999 0.8226 0.8226 0.6966 0.6966 0.7405 0.7405 0.5950 0.5950 0.5845 0.5069 0.3871 0.3871 0.3695 0.3695 0.1222 0.3201 0.3031 0.3031 0.2698 0.2625 0.2454 0.2322 0.2380 0.0884 0.1967 0.1846 0.1624 0.1758 0.1722 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.80595809 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402878.97769842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87378579 PAW double counting = 61627.19226507 -60005.49353088 entropy T*S EENTRO = 0.00086554 eigenvalues EBANDS = -2281.38945208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09794843 eV energy without entropy = -416.09881398 energy(sigma->0) = -416.09823695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12503 total energy-change (2. order) :-0.1073292E+00 (-0.4476444E-03) number of electron 674.0000009 magnetization 1.6373202 augmentation part 200.1809847 magnetization 1.5082839 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.592333 electrons x Angstroem Tr[quadrupol] -14418.023746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010264 eV added-field ion interaction -40.327223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12423E+00 rms(broyden)= 0.12423E+00 rms(prec ) = 0.14665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 22.1600 2.5578 2.5578 2.1201 2.1201 1.3043 1.3043 1.4232 1.2656 1.2656 1.0053 1.0053 0.8582 0.8582 0.6979 0.6979 0.7354 0.7354 0.6245 0.6245 0.5998 0.5998 0.3871 0.3871 0.4212 0.4212 0.3536 0.1222 0.3065 0.3065 0.2875 0.2627 0.2566 0.2463 0.2322 0.2377 0.0884 0.1967 0.1846 0.1624 0.1758 0.1722 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.31479422 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402859.25888705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67861606 PAW double counting = 61629.76437479 -60008.13745784 entropy T*S EENTRO = 0.00064109 eigenvalues EBANDS = -2304.45721740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20527768 eV energy without entropy = -416.20591877 energy(sigma->0) = -416.20549137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13114 total energy-change (2. order) :-0.1299194E+00 (-0.6396876E-03) number of electron 674.0000009 magnetization 1.4932305 augmentation part 200.1953791 magnetization 1.3090030 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.534195 electrons x Angstroem Tr[quadrupol] -14417.122233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008348 eV added-field ion interaction -34.775256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95081E-01 rms(broyden)= 0.95080E-01 rms(prec ) = 0.11201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 22.2288 2.6749 2.6749 2.3082 2.3082 1.3238 1.3238 1.5007 1.2805 1.2805 1.0828 1.0828 0.8304 0.8304 0.6981 0.6981 0.7322 0.7322 0.6788 0.6788 0.6452 0.6452 0.5420 0.3871 0.3871 0.3795 0.3795 0.1222 0.3260 0.2977 0.2966 0.2966 0.0884 0.2628 0.2472 0.2472 0.2322 0.2368 0.1967 0.1846 0.1624 0.1758 0.1722 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.86867743 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402835.34078918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44044436 PAW double counting = 61634.78833776 -60013.24579826 entropy T*S EENTRO = 0.00063672 eigenvalues EBANDS = -2333.73656435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33519707 eV energy without entropy = -416.33583379 energy(sigma->0) = -416.33540931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13450 total energy-change (2. order) :-0.1563688E+00 (-0.7619073E-03) number of electron 674.0000009 magnetization 0.8636452 augmentation part 200.2131413 magnetization 0.6676101 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.471342 electrons x Angstroem Tr[quadrupol] -14416.013730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006499 eV added-field ion interaction -27.871008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66648E-01 rms(broyden)= 0.66647E-01 rms(prec ) = 0.76950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 22.2597 3.1498 2.1036 2.1036 2.0212 1.1994 1.1994 1.1878 1.1878 0.9147 0.9147 0.8329 0.8329 0.7838 0.7838 0.7419 0.7419 0.5659 0.5008 0.5008 0.4453 0.4223 0.1093 0.1093 0.3525 0.3339 0.3006 0.2920 0.2920 0.2731 0.2471 0.2331 0.2406 0.2406 0.1974 0.1624 0.1847 0.1689 0.1739 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.77477374 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402805.67460165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15099867 PAW double counting = 61638.41660005 -60016.96493814 entropy T*S EENTRO = 0.00037703 eigenvalues EBANDS = -2370.08463400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49156584 eV energy without entropy = -416.49194287 energy(sigma->0) = -416.49169152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12688 total energy-change (2. order) :-0.1030205E+00 (-0.5777386E-03) number of electron 674.0000009 magnetization 0.7933913 augmentation part 200.2234149 magnetization 0.7016989 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.450715 electrons x Angstroem Tr[quadrupol] -14415.495859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005943 eV added-field ion interaction -22.617028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55060E-01 rms(broyden)= 0.55059E-01 rms(prec ) = 0.62453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 22.4669 3.3848 2.3167 1.9385 1.9385 1.2043 1.2043 1.2090 1.2090 1.1481 1.1481 0.8105 0.8105 0.8121 0.8121 0.7395 0.7395 0.5822 0.5822 0.5108 0.5108 0.4422 0.1088 0.1088 0.3612 0.3612 0.3244 0.2991 0.2899 0.2899 0.2690 0.2474 0.2331 0.2384 0.2384 0.1974 0.1624 0.1847 0.1689 0.1744 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.02931089 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402788.05513736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97606500 PAW double counting = 61637.23177876 -60015.80636909 entropy T*S EENTRO = 0.00028828 eigenvalues EBANDS = -2392.86038122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59458630 eV energy without entropy = -416.59487457 energy(sigma->0) = -416.59468239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12208 total energy-change (2. order) :-0.7276027E-01 (-0.4813167E-03) number of electron 674.0000009 magnetization 0.8856245 augmentation part 200.2212459 magnetization 0.7814693 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.426437 electrons x Angstroem Tr[quadrupol] -14414.945815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005320 eV added-field ion interaction -17.581812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49675E-01 rms(broyden)= 0.49674E-01 rms(prec ) = 0.55763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 22.3795 3.7627 2.6641 1.2018 1.2018 1.8653 1.6568 1.6568 1.2217 1.2217 1.1246 0.8143 0.8143 0.7958 0.7958 0.7201 0.7201 0.6433 0.6433 0.5601 0.4879 0.4879 0.4106 0.1091 0.1091 0.3552 0.3552 0.3165 0.2906 0.2906 0.2969 0.1624 0.1685 0.1736 0.1736 0.1973 0.1846 0.2661 0.2472 0.2330 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.06514985 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402775.22815927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86778225 PAW double counting = 61639.18359124 -60017.74431700 entropy T*S EENTRO = 0.00035251 eigenvalues EBANDS = -2410.70160460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66734656 eV energy without entropy = -416.66769907 energy(sigma->0) = -416.66746407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.3440322E-01 (-0.2554282E-03) number of electron 674.0000009 magnetization 0.8148668 augmentation part 200.2141640 magnetization 0.6727543 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.412173 electrons x Angstroem Tr[quadrupol] -14414.577562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004970 eV added-field ion interaction -14.534164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47407E-01 rms(broyden)= 0.47406E-01 rms(prec ) = 0.52343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 22.3471 4.8953 2.8557 1.9269 1.7668 1.7668 1.2356 1.2356 1.2007 1.2007 1.2261 0.8255 0.8255 0.8197 0.8197 0.7681 0.7681 0.7081 0.7081 0.5661 0.4894 0.4894 0.4255 0.1088 0.1088 0.3690 0.3690 0.3256 0.1624 0.1686 0.1737 0.1737 0.1846 0.1974 0.3098 0.2934 0.2934 0.2864 0.2667 0.2471 0.2330 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11314709 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402768.31032004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82139966 PAW double counting = 61642.70553653 -60021.25261041 entropy T*S EENTRO = 0.00053705 eigenvalues EBANDS = -2420.66929812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70174978 eV energy without entropy = -416.70228683 energy(sigma->0) = -416.70192880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12529 total energy-change (2. order) :-0.5682931E-01 (-0.4417857E-03) number of electron 674.0000009 magnetization 0.4916560 augmentation part 200.2063962 magnetization 0.3409133 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.398012 electrons x Angstroem Tr[quadrupol] -14414.076615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004634 eV added-field ion interaction -11.659802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46603E-01 rms(broyden)= 0.46602E-01 rms(prec ) = 0.49718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 22.5229 6.2008 2.8439 2.1915 1.8067 1.8067 1.2258 1.2258 1.1913 1.1913 1.0012 1.0012 0.8193 0.8193 0.8147 0.8147 0.8103 0.7240 0.7240 0.5536 0.5536 0.4761 0.4761 0.4128 0.1103 0.1103 0.3606 0.3606 0.3287 0.2943 0.2943 0.2857 0.2857 0.2652 0.2474 0.2329 0.2388 0.2388 0.1977 0.1624 0.1846 0.1688 0.1740 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98784499 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402759.30314058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74781734 PAW double counting = 61648.04532165 -60026.59546577 entropy T*S EENTRO = 0.00033169 eigenvalues EBANDS = -2432.53114686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75857909 eV energy without entropy = -416.75891078 energy(sigma->0) = -416.75868965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.5295406E-01 (-0.1856078E-03) number of electron 674.0000009 magnetization -0.2485881 augmentation part 200.2072529 magnetization -0.3448714 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.395720 electrons x Angstroem Tr[quadrupol] -14413.827576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004581 eV added-field ion interaction -10.411977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41279E-01 rms(broyden)= 0.41278E-01 rms(prec ) = 0.44618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 19.4249 4.7138 2.4981 2.4981 1.2075 1.2075 1.5903 1.5903 1.0984 1.0984 0.9913 0.8088 0.8088 0.6590 0.6590 0.6760 0.6760 0.6065 0.5324 0.4530 0.4530 0.1129 0.1129 0.3853 0.3566 0.3213 0.3213 0.2946 0.2946 0.1622 0.1695 0.1771 0.1734 0.2073 0.1970 0.2694 0.2540 0.2437 0.2403 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.23572317 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402753.88635162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67682447 PAW double counting = 61649.42231344 -60027.98987491 entropy T*S EENTRO = 0.00008388 eigenvalues EBANDS = -2439.16011004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81153315 eV energy without entropy = -416.81161704 energy(sigma->0) = -416.81156111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.1176218E-02 (-0.1690263E-03) number of electron 674.0000009 magnetization -0.1343380 augmentation part 200.2107632 magnetization -0.0640071 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.421528 electrons x Angstroem Tr[quadrupol] -14414.119412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005198 eV added-field ion interaction -9.833350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42981E-01 rms(broyden)= 0.42980E-01 rms(prec ) = 0.45519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 19.3451 5.0248 2.5106 2.5106 1.6103 1.6103 1.1951 1.1951 1.0429 1.0429 1.0694 0.7943 0.7943 0.7029 0.7029 0.7008 0.7008 0.6536 0.5034 0.5034 0.4805 0.4805 0.1082 0.1082 0.3474 0.3474 0.3172 0.3172 0.2933 0.2879 0.1622 0.1679 0.1679 0.1739 0.2072 0.1969 0.2686 0.2547 0.2439 0.2374 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.81373288 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402757.40707143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66691224 PAW double counting = 61646.96835509 -60025.54893189 entropy T*S EENTRO = -0.00006885 eigenvalues EBANDS = -2436.19549587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81270937 eV energy without entropy = -416.81264053 energy(sigma->0) = -416.81268642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.3888583E-01 (-0.6967473E-04) number of electron 674.0000009 magnetization 0.0492913 augmentation part 200.2085256 magnetization 0.0894065 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.425069 electrons x Angstroem Tr[quadrupol] -14413.027460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005286 eV added-field ion interaction -28.939532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35258E-01 rms(broyden)= 0.35258E-01 rms(prec ) = 0.38472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 19.4485 5.7425 2.4805 2.4805 1.6508 1.6508 1.1987 1.1987 1.4611 1.1100 1.1100 0.8679 0.7564 0.7564 0.6546 0.6546 0.6710 0.6516 0.5918 0.5918 0.4878 0.4878 0.4150 0.1119 0.1119 0.3630 0.3420 0.3161 0.3161 0.2931 0.2931 0.1622 0.1699 0.1699 0.1753 0.2079 0.1969 0.2686 0.2516 0.2446 0.2371 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.70746315 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402756.18587716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63343796 PAW double counting = 61647.31979123 -60025.88308676 entropy T*S EENTRO = -0.00018178 eigenvalues EBANDS = -2418.33300029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85159520 eV energy without entropy = -416.85141342 energy(sigma->0) = -416.85153461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.4434486E-01 (-0.1030585E-03) number of electron 674.0000009 magnetization 0.0750211 augmentation part 200.2044598 magnetization 0.0684094 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.428289 electrons x Angstroem Tr[quadrupol] -14412.453292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005366 eV added-field ion interaction -38.103683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28118E-01 rms(broyden)= 0.28118E-01 rms(prec ) = 0.30855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 19.5854 6.5844 2.4512 2.4512 1.9857 1.6711 1.6711 1.2051 1.2051 1.0851 1.0851 0.8857 0.7556 0.7556 0.6546 0.6546 0.6934 0.6444 0.6444 0.6015 0.5449 0.4869 0.4869 0.1127 0.1127 0.3627 0.3627 0.1622 0.1704 0.1704 0.1762 0.2081 0.1969 0.3276 0.3170 0.2977 0.2945 0.2868 0.2686 0.2487 0.2442 0.2362 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.54323243 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402755.01872952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59878780 PAW double counting = 61647.97436013 -60026.51573136 entropy T*S EENTRO = -0.00020942 eigenvalues EBANDS = -2410.36750858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89594007 eV energy without entropy = -416.89573065 energy(sigma->0) = -416.89587026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.4547400E-01 (-0.5938496E-04) number of electron 674.0000009 magnetization 0.0709065 augmentation part 200.2045970 magnetization 0.0538832 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.431316 electrons x Angstroem Tr[quadrupol] -14412.214593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005442 eV added-field ion interaction -42.233702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22770E-01 rms(broyden)= 0.22770E-01 rms(prec ) = 0.25488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 19.5853 7.7171 2.4755 2.4755 2.1300 1.6767 1.6767 1.2094 1.2094 1.0425 1.0425 0.7988 0.7988 0.8706 0.7194 0.7194 0.7243 0.7243 0.5843 0.5843 0.6005 0.4849 0.4849 0.4793 0.1113 0.1113 0.3600 0.3488 0.1623 0.1696 0.1716 0.1764 0.2081 0.1969 0.3236 0.3152 0.2916 0.2916 0.2822 0.2688 0.2487 0.2440 0.2361 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.41313726 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402754.61649824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55857463 PAW double counting = 61647.44251580 -60025.97836429 entropy T*S EENTRO = -0.00018992 eigenvalues EBANDS = -2406.65044774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94141406 eV energy without entropy = -416.94122414 energy(sigma->0) = -416.94135075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.2363317E-01 (-0.3159517E-04) number of electron 674.0000009 magnetization 0.0782450 augmentation part 200.2048503 magnetization 0.0609176 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.437157 electrons x Angstroem Tr[quadrupol] -14412.147136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005591 eV added-field ion interaction -44.109935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19438E-01 rms(broyden)= 0.19438E-01 rms(prec ) = 0.22784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 10.9992 8.3007 2.6575 1.2858 1.2858 2.0116 1.8370 1.8370 1.2461 0.8296 0.8296 0.7302 0.7302 0.6640 0.6640 0.6746 0.6746 0.6625 0.5648 0.5223 0.5223 0.1092 0.1092 0.4013 0.3538 0.3538 0.1624 0.1791 0.1698 0.1724 0.2021 0.3048 0.3171 0.2857 0.2796 0.2677 0.2463 0.2463 0.2361 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.53675525 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402755.35891426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53591792 PAW double counting = 61646.40794706 -60024.94201097 entropy T*S EENTRO = -0.00017256 eigenvalues EBANDS = -2404.03442811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96504723 eV energy without entropy = -416.96487467 energy(sigma->0) = -416.96498971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) :-0.1132935E-01 (-0.2008449E-04) number of electron 674.0000009 magnetization 0.0661266 augmentation part 200.2033654 magnetization 0.0476400 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.446171 electrons x Angstroem Tr[quadrupol] -14412.168559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005824 eV added-field ion interaction -45.019446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16316E-01 rms(broyden)= 0.16315E-01 rms(prec ) = 0.18980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 11.0231 9.6057 2.6073 2.0843 1.8246 1.8246 1.2798 1.2798 1.0981 1.0981 0.8665 0.8665 0.7040 0.7040 0.7030 0.7030 0.6676 0.6676 0.5780 0.5162 0.5162 0.4890 0.1091 0.1091 0.3894 0.3564 0.1624 0.1785 0.1700 0.1717 0.2013 0.3314 0.3048 0.3173 0.2750 0.2750 0.2680 0.2461 0.2461 0.2365 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.62701167 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402757.07479711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52574657 PAW double counting = 61645.92142196 -60024.45478893 entropy T*S EENTRO = -0.00017755 eigenvalues EBANDS = -2401.41065165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97637659 eV energy without entropy = -416.97619904 energy(sigma->0) = -416.97631740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9286 total energy-change (2. order) :-0.7259562E-02 (-0.8671549E-05) number of electron 674.0000009 magnetization 0.0447085 augmentation part 200.2027042 magnetization 0.0275077 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.451157 electrons x Angstroem Tr[quadrupol] -14412.245401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005955 eV added-field ion interaction -44.176489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15031E-01 rms(broyden)= 0.15031E-01 rms(prec ) = 0.17672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 11.0598 10.1774 2.5040 2.5040 1.2772 1.2772 1.7207 1.7207 1.3275 1.3275 0.8619 0.8619 0.7229 0.7229 0.6697 0.6697 0.6746 0.6746 0.6016 0.5224 0.5224 0.1093 0.1093 0.5068 0.4197 0.1624 0.1785 0.1719 0.1698 0.2002 0.3528 0.3528 0.3231 0.3086 0.3086 0.2828 0.2828 0.2676 0.2458 0.2458 0.2358 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46983817 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402757.95916305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51860246 PAW double counting = 61645.50795469 -60024.04134797 entropy T*S EENTRO = -0.00015309 eigenvalues EBANDS = -2401.36922581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98363615 eV energy without entropy = -416.98348305 energy(sigma->0) = -416.98358512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8711 total energy-change (2. order) :-0.3430387E-02 (-0.6898358E-05) number of electron 674.0000009 magnetization 0.0240969 augmentation part 200.2028079 magnetization 0.0112765 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.456903 electrons x Angstroem Tr[quadrupol] -14412.353655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006107 eV added-field ion interaction -43.375872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14017E-01 rms(broyden)= 0.14017E-01 rms(prec ) = 0.16801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 11.7046 10.1993 2.8472 2.5188 1.2746 1.2746 1.7376 1.7376 1.7341 1.0495 0.8592 0.8592 0.8653 0.7108 0.7108 0.7217 0.7217 0.6205 0.6205 0.5556 0.5556 0.5076 0.5076 0.1112 0.1112 0.3931 0.3455 0.3455 0.1624 0.1781 0.1700 0.1720 0.2002 0.3171 0.3083 0.2973 0.2832 0.2697 0.2676 0.2456 0.2456 0.2359 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.27030207 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402759.36209199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51565808 PAW double counting = 61644.66049609 -60023.19569202 entropy T*S EENTRO = -0.00011992 eigenvalues EBANDS = -2400.76547730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98706654 eV energy without entropy = -416.98694662 energy(sigma->0) = -416.98702656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8871 total energy-change (2. order) :-0.2216222E-02 (-0.8611395E-05) number of electron 674.0000009 magnetization 0.0285048 augmentation part 200.2019656 magnetization 0.0206545 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.464966 electrons x Angstroem Tr[quadrupol] -14412.554862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006325 eV added-field ion interaction -41.366822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12837E-01 rms(broyden)= 0.12836E-01 rms(prec ) = 0.15453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 11.2034 10.5627 3.1124 2.4499 1.9011 1.9011 1.9339 1.2651 1.2651 1.0306 0.9876 0.8208 0.8208 0.7516 0.7516 0.7328 0.7328 0.6594 0.6594 0.6098 0.5506 0.5125 0.5125 0.1087 0.1087 0.4000 0.3553 0.3553 0.1623 0.1782 0.1720 0.1701 0.2007 0.3316 0.3145 0.3058 0.2840 0.2799 0.2678 0.2253 0.2477 0.2477 0.2372 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.27913485 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402761.51517752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51355946 PAW double counting = 61644.09805876 -60022.63627825 entropy T*S EENTRO = -0.00013385 eigenvalues EBANDS = -2400.61830467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98928276 eV energy without entropy = -416.98914891 energy(sigma->0) = -416.98923814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.1182756E-02 (-0.5860213E-05) number of electron 674.0000009 magnetization 0.0151969 augmentation part 200.2006266 magnetization 0.0076683 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.471351 electrons x Angstroem Tr[quadrupol] -14412.748430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006500 eV added-field ion interaction -39.122179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12110E-01 rms(broyden)= 0.12110E-01 rms(prec ) = 0.14521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 10.8449 3.8165 3.8165 2.3520 2.1727 1.4249 1.4249 1.3862 1.3862 0.8923 0.8923 0.5655 0.5655 0.8104 0.8104 0.6964 0.6964 0.5869 0.5869 0.5088 0.5088 0.1119 0.1119 0.4147 0.4055 0.1642 0.1681 0.1735 0.3429 0.2022 0.3270 0.3193 0.2120 0.2930 0.2783 0.2783 0.2680 0.2472 0.2392 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.52360262 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402763.32852825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51352988 PAW double counting = 61644.05366913 -60022.59392502 entropy T*S EENTRO = -0.00013419 eigenvalues EBANDS = -2401.04853813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99046551 eV energy without entropy = -416.99033132 energy(sigma->0) = -416.99042078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7443 total energy-change (2. order) :-0.3696795E-03 (-0.3307681E-05) number of electron 674.0000009 magnetization 0.0243122 augmentation part 200.2003196 magnetization 0.0201309 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.475706 electrons x Angstroem Tr[quadrupol] -14412.930063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006620 eV added-field ion interaction -36.645031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11817E-01 rms(broyden)= 0.11817E-01 rms(prec ) = 0.14067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 10.8431 4.1142 4.1142 2.3383 2.2307 1.4097 1.4097 1.4240 1.4240 0.8659 0.8659 0.5449 0.5449 0.8404 0.8404 0.6892 0.6892 0.6830 0.5881 0.5611 0.5611 0.1268 0.1268 0.4183 0.4043 0.3409 0.3409 0.3219 0.2885 0.2885 0.1638 0.1679 0.1733 0.2017 0.2062 0.2927 0.2698 0.2698 0.2362 0.2395 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.00063045 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402764.46681874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51228856 PAW double counting = 61643.54728511 -60022.08775646 entropy T*S EENTRO = -0.00013476 eigenvalues EBANDS = -2402.38618781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99083519 eV energy without entropy = -416.99070044 energy(sigma->0) = -416.99079027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7093 total energy-change (2. order) :-0.4217532E-03 (-0.2346177E-05) number of electron 674.0000009 magnetization 0.0167742 augmentation part 200.1992524 magnetization 0.0116837 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.479968 electrons x Angstroem Tr[quadrupol] -14413.042848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006739 eV added-field ion interaction -35.541269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11409E-01 rms(broyden)= 0.11409E-01 rms(prec ) = 0.13421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 11.0624 4.3353 4.3353 2.2883 2.2883 1.2261 1.2261 1.7386 1.3569 0.9565 0.9565 0.5768 0.5768 0.8605 0.8605 0.6871 0.6871 0.7400 0.5745 0.5446 0.5446 0.5008 0.1300 0.1300 0.4171 0.3580 0.3580 0.3137 0.3137 0.3210 0.1619 0.1676 0.1736 0.2009 0.2069 0.2151 0.2948 0.2397 0.2397 0.2487 0.2679 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.10427344 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402765.71084301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51228232 PAW double counting = 61643.47211260 -60022.01202212 entropy T*S EENTRO = -0.00013009 eigenvalues EBANDS = -2402.24678854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99125695 eV energy without entropy = -416.99112686 energy(sigma->0) = -416.99121358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7198 total energy-change (2. order) :-0.2762503E-03 (-0.2372140E-05) number of electron 674.0000009 magnetization 0.0184552 augmentation part 200.1983323 magnetization 0.0156535 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.483983 electrons x Angstroem Tr[quadrupol] -14413.225158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006853 eV added-field ion interaction -32.950561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10845E-01 rms(broyden)= 0.10845E-01 rms(prec ) = 0.12664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0767 11.0719 4.9104 4.9104 2.3671 2.3671 1.8905 1.1989 1.1989 1.3800 1.0428 1.0428 0.9925 0.5819 0.5819 0.7966 0.7966 0.7224 0.7224 0.6423 0.5917 0.5917 0.5626 0.1147 0.1147 0.4321 0.3847 0.3847 0.3428 0.1655 0.1655 0.1766 0.1742 0.2024 0.2075 0.3206 0.2960 0.2960 0.2902 0.2733 0.2661 0.2496 0.2365 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.69486832 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402766.82631002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51135054 PAW double counting = 61643.33577468 -60021.87523471 entropy T*S EENTRO = -0.00014058 eigenvalues EBANDS = -2403.72169988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99153320 eV energy without entropy = -416.99139262 energy(sigma->0) = -416.99148634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7137 total energy-change (2. order) :-0.2422208E-03 (-0.2469900E-05) number of electron 674.0000009 magnetization 0.0270441 augmentation part 200.1973529 magnetization 0.0246546 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.488210 electrons x Angstroem Tr[quadrupol] -14413.340107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006973 eV added-field ion interaction -31.781712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10296E-01 rms(broyden)= 0.10296E-01 rms(prec ) = 0.11962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 10.7588 6.8642 4.8868 2.4236 2.4236 1.9426 1.2616 1.2616 1.4757 1.0622 1.0622 1.0850 0.5855 0.5855 0.7410 0.7410 0.7860 0.7860 0.7814 0.5881 0.5881 0.5595 0.1027 0.1027 0.4438 0.4017 0.4017 0.1633 0.1674 0.1751 0.1721 0.3474 0.3395 0.2006 0.2076 0.3217 0.2366 0.2414 0.2454 0.2855 0.2855 0.2680 0.2746 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.86359677 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402768.01985405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51076338 PAW double counting = 61643.20230352 -60021.74061823 entropy T*S EENTRO = -0.00013914 eigenvalues EBANDS = -2403.69768611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99177542 eV energy without entropy = -416.99163628 energy(sigma->0) = -416.99172904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6747 total energy-change (2. order) :-0.1650153E-03 (-0.1697111E-05) number of electron 674.0000009 magnetization 0.0098342 augmentation part 200.1966109 magnetization 0.0061303 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.491436 electrons x Angstroem Tr[quadrupol] -14413.447651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007065 eV added-field ion interaction -30.525428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98493E-02 rms(broyden)= 0.98492E-02 rms(prec ) = 0.11377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 7.7341 6.7269 3.4027 2.4423 2.1524 1.9187 1.1090 1.1090 1.4508 1.1962 0.9327 0.9327 0.8440 0.7510 0.6744 0.6744 0.5781 0.5781 0.1408 0.1408 0.4551 0.3472 0.3472 0.3938 0.1712 0.1712 0.1679 0.3559 0.3286 0.3518 0.2076 0.2174 0.3097 0.2951 0.2358 0.2454 0.2526 0.2718 0.2718 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.11978843 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402768.95552357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51020948 PAW double counting = 61643.08571779 -60021.62260969 entropy T*S EENTRO = -0.00013889 eigenvalues EBANDS = -2404.01924243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99194043 eV energy without entropy = -416.99180154 energy(sigma->0) = -416.99189414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7085 total energy-change (2. order) : 0.2270441E-03 (-0.2060286E-05) number of electron 674.0000009 magnetization 0.0164480 augmentation part 200.1961803 magnetization 0.0174332 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.492600 electrons x Angstroem Tr[quadrupol] -14413.473050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007099 eV added-field ion interaction -30.597789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91447E-02 rms(broyden)= 0.91446E-02 rms(prec ) = 0.10625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 8.2413 8.2413 3.3948 2.6163 2.1591 1.9201 1.1461 1.1461 1.4637 1.2342 0.9136 0.9136 0.8887 0.7275 0.7024 0.7024 0.6020 0.6020 0.2259 0.2259 0.4553 0.4399 0.3906 0.1562 0.1664 0.1664 0.1757 0.3048 0.3048 0.3519 0.3535 0.3206 0.2080 0.2474 0.2474 0.2362 0.2362 0.2949 0.2748 0.2748 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.04739318 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402769.45961809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50849881 PAW double counting = 61642.97362945 -60021.50986600 entropy T*S EENTRO = -0.00015446 eigenvalues EBANDS = -2403.44145472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99171339 eV energy without entropy = -416.99155893 energy(sigma->0) = -416.99166190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7977 total energy-change (2. order) : 0.2363783E-04 (-0.5355128E-05) number of electron 674.0000009 magnetization 0.0202842 augmentation part 200.1946349 magnetization 0.0201250 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.499291 electrons x Angstroem Tr[quadrupol] -14413.601477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007293 eV added-field ion interaction -29.523705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83574E-02 rms(broyden)= 0.83571E-02 rms(prec ) = 0.93892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 8.9425 8.9425 3.5173 2.7496 2.1560 1.9180 1.1879 1.1879 1.4711 1.2760 0.9050 0.9050 0.8910 0.7476 0.7476 0.7260 0.5953 0.5953 0.2470 0.2470 0.4721 0.4721 0.1297 0.3950 0.3326 0.3326 0.1669 0.1722 0.1722 0.3516 0.3562 0.3217 0.3217 0.2064 0.2154 0.2949 0.2343 0.2571 0.2571 0.2491 0.2722 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.12128344 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402771.05813563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50699981 PAW double counting = 61642.77993213 -60021.31475205 entropy T*S EENTRO = -0.00015779 eigenvalues EBANDS = -2402.91671812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99168975 eV energy without entropy = -416.99153196 energy(sigma->0) = -416.99163715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7094 total energy-change (2. order) : 0.3503963E-03 (-0.2714933E-05) number of electron 674.0000009 magnetization 0.0235614 augmentation part 200.1934944 magnetization 0.0228305 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.503451 electrons x Angstroem Tr[quadrupol] -14413.715017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007415 eV added-field ion interaction -28.267567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77014E-02 rms(broyden)= 0.77011E-02 rms(prec ) = 0.84935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 9.2413 9.2413 3.1163 3.1163 2.1515 1.9218 1.1722 1.1722 1.4002 1.2652 0.9536 0.9536 0.9119 0.8855 0.6873 0.6873 0.7256 0.7256 0.5387 0.2703 0.2703 0.4753 0.4366 0.1355 0.3843 0.3362 0.3362 0.3581 0.1671 0.1671 0.1727 0.1924 0.3427 0.3267 0.2161 0.3006 0.2343 0.2550 0.2550 0.2501 0.2663 0.2663 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.37729948 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402772.12440404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50592200 PAW double counting = 61642.65695892 -60021.19073996 entropy T*S EENTRO = -0.00015953 eigenvalues EBANDS = -2403.10607468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99133935 eV energy without entropy = -416.99117982 energy(sigma->0) = -416.99128618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6583 total energy-change (2. order) : 0.2948646E-03 (-0.1835528E-05) number of electron 674.0000009 magnetization 0.0195780 augmentation part 200.1925232 magnetization 0.0181848 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.506848 electrons x Angstroem Tr[quadrupol] -14413.747506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007515 eV added-field ion interaction -28.458303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70293E-02 rms(broyden)= 0.70290E-02 rms(prec ) = 0.76377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 9.3219 9.3219 3.0459 3.0459 2.0935 1.8667 1.7314 1.7314 0.9398 0.9398 1.3468 1.0043 1.0043 0.8697 0.8124 0.7636 0.7636 0.7283 0.5382 0.1927 0.1927 0.4750 0.4571 0.3334 0.3334 0.4235 0.3863 0.1568 0.1670 0.1670 0.1789 0.1875 0.3622 0.3480 0.3259 0.2239 0.3040 0.2892 0.2345 0.2741 0.2618 0.2618 0.2506 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.18646289 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402773.00464839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50477456 PAW double counting = 61642.55586955 -60021.08905578 entropy T*S EENTRO = -0.00016156 eigenvalues EBANDS = -2402.03414421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99104449 eV energy without entropy = -416.99088293 energy(sigma->0) = -416.99099064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6104 total energy-change (2. order) : 0.7173714E-04 (-0.1105542E-05) number of electron 674.0000009 magnetization 0.0185419 augmentation part 200.1917944 magnetization 0.0179454 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.509352 electrons x Angstroem Tr[quadrupol] -14413.771377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007590 eV added-field ion interaction -28.598902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64598E-02 rms(broyden)= 0.64596E-02 rms(prec ) = 0.69473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 8.6393 4.9905 3.4291 3.4291 2.3446 2.3446 1.6863 1.5154 1.1126 1.1126 0.9837 0.8077 0.8077 0.7653 0.7653 0.6492 0.6492 0.2063 0.2063 0.4859 0.4859 0.4288 0.1655 0.1679 0.1790 0.3434 0.3434 0.3641 0.3479 0.3304 0.2194 0.2194 0.3085 0.2468 0.2468 0.2473 0.2832 0.2758 0.2758 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.04578929 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402773.63760446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50384964 PAW double counting = 61642.49538862 -60021.02865351 entropy T*S EENTRO = -0.00016356 eigenvalues EBANDS = -2401.25943722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99097275 eV energy without entropy = -416.99080920 energy(sigma->0) = -416.99091823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7818 total energy-change (2. order) : 0.6299613E-03 (-0.5563719E-05) number of electron 674.0000009 magnetization 0.0153439 augmentation part 200.1896748 magnetization 0.0151236 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.516067 electrons x Angstroem Tr[quadrupol] -14414.625338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007791 eV added-field ion interaction -13.578485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46985E-02 rms(broyden)= 0.46975E-02 rms(prec ) = 0.48683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 9.6944 5.0676 3.4124 3.4124 2.4209 2.4209 1.7118 1.5137 1.1221 1.1221 0.9875 0.8019 0.8019 0.7682 0.7682 0.6480 0.6480 0.5049 0.4912 0.4912 0.2222 0.2222 0.4048 0.1676 0.1676 0.1759 0.3625 0.3419 0.3419 0.2089 0.3253 0.3135 0.2251 0.2844 0.2844 0.2465 0.2465 0.2520 0.2643 0.2764 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.06600530 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402775.51490996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50282200 PAW double counting = 61642.37671218 -60020.90924194 entropy T*S EENTRO = -0.00017358 eigenvalues EBANDS = -2414.40141525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99034279 eV energy without entropy = -416.99016921 energy(sigma->0) = -416.99028493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6266 total energy-change (2. order) :-0.2550127E-03 (-0.6490690E-06) number of electron 674.0000009 magnetization 0.0118430 augmentation part 200.1893749 magnetization 0.0119066 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.517285 electrons x Angstroem Tr[quadrupol] -14414.944331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007828 eV added-field ion interaction -7.437024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42309E-02 rms(broyden)= 0.42306E-02 rms(prec ) = 0.43391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 10.2253 4.9208 3.4604 3.1634 3.1634 2.5310 1.6776 1.4689 1.2757 1.1187 1.1187 0.8374 0.8374 0.7834 0.7834 0.6381 0.6381 0.6427 0.2364 0.2364 0.4607 0.4607 0.4605 0.3970 0.1556 0.1678 0.1732 0.3636 0.3369 0.3369 0.3210 0.2991 0.2991 0.2042 0.2113 0.2252 0.2772 0.2763 0.2543 0.2543 0.2539 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.20742939 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402775.66797292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50208058 PAW double counting = 61642.36870347 -60020.90093287 entropy T*S EENTRO = -0.00017033 eigenvalues EBANDS = -2420.38959357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99059780 eV energy without entropy = -416.99042748 energy(sigma->0) = -416.99054103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5620 total energy-change (2. order) :-0.3035808E-03 (-0.6408472E-06) number of electron 674.0000009 magnetization 0.0088836 augmentation part 200.1892107 magnetization 0.0089653 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.517921 electrons x Angstroem Tr[quadrupol] -14414.795516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007847 eV added-field ion interaction -10.536710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34263E-02 rms(broyden)= 0.34261E-02 rms(prec ) = 0.35339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 10.4160 4.6251 4.0042 4.0042 3.1736 2.4343 1.6622 1.6622 1.5291 1.1002 1.1002 0.8391 0.8391 0.7785 0.7785 0.6618 0.6618 0.6457 0.5297 0.4596 0.4596 0.2291 0.2291 0.4116 0.3863 0.1660 0.1660 0.1701 0.3476 0.3476 0.2993 0.2993 0.3194 0.3194 0.2041 0.2081 0.2296 0.2817 0.2504 0.2504 0.2537 0.2749 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10772442 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402775.82055852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50188150 PAW double counting = 61642.37577874 -60020.90793919 entropy T*S EENTRO = -0.00017040 eigenvalues EBANDS = -2417.13747638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99090138 eV energy without entropy = -416.99073098 energy(sigma->0) = -416.99084458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5843 total energy-change (2. order) :-0.9458822E-04 (-0.6959235E-06) number of electron 674.0000009 magnetization 0.0069838 augmentation part 200.1888932 magnetization 0.0072165 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.519026 electrons x Angstroem Tr[quadrupol] -14414.727823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007881 eV added-field ion interaction -12.107774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25945E-02 rms(broyden)= 0.25942E-02 rms(prec ) = 0.26717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 10.5349 4.6057 4.4928 4.4928 3.2561 2.3511 2.0715 1.7087 1.5217 1.0448 0.9760 0.9760 0.8625 0.8625 0.7360 0.6777 0.6777 0.6530 0.6530 0.4894 0.4894 0.2179 0.2179 0.1410 0.4151 0.3798 0.3624 0.3624 0.1682 0.1695 0.3537 0.1906 0.2043 0.3312 0.3117 0.2957 0.2957 0.2306 0.2489 0.2516 0.2516 0.2678 0.2735 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53662689 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402776.04526963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50141362 PAW double counting = 61642.37963573 -60020.91139877 entropy T*S EENTRO = -0.00017154 eigenvalues EBANDS = -2415.34169072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99099597 eV energy without entropy = -416.99082444 energy(sigma->0) = -416.99093879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5411 total energy-change (2. order) :-0.1314717E-03 (-0.5880804E-06) number of electron 674.0000009 magnetization 0.0059247 augmentation part 200.1885974 magnetization 0.0060372 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.520293 electrons x Angstroem Tr[quadrupol] -14414.584372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007919 eV added-field ion interaction -15.242039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18162E-02 rms(broyden)= 0.18157E-02 rms(prec ) = 0.18662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 9.0420 3.7972 3.7972 3.0719 3.0719 2.0043 2.0043 1.6734 1.5110 1.1352 1.0022 0.9655 0.8383 0.6885 0.6885 0.6701 0.6038 0.5106 0.4778 0.1130 0.4104 0.2214 0.2214 0.1696 0.1696 0.3828 0.3293 0.3293 0.2049 0.2049 0.3432 0.3095 0.3095 0.2360 0.2360 0.3134 0.2619 0.2719 0.2759 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.40232297 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402776.34886912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50109841 PAW double counting = 61642.33058881 -60020.86202926 entropy T*S EENTRO = -0.00017116 eigenvalues EBANDS = -2411.90392655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99112744 eV energy without entropy = -416.99095628 energy(sigma->0) = -416.99107039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5963 total energy-change (2. order) :-0.1655551E-04 (-0.9309739E-06) number of electron 674.0000009 magnetization 0.0058681 augmentation part 200.1878481 magnetization 0.0059782 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.523042 electrons x Angstroem Tr[quadrupol] -14414.535052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008003 eV added-field ion interaction -16.883129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11729E-02 rms(broyden)= 0.11716E-02 rms(prec ) = 0.12000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 9.0534 3.9277 3.9277 3.4418 3.0140 2.0337 2.0337 1.7068 1.5279 1.1344 0.9902 0.9902 0.8391 0.7730 0.6714 0.6589 0.6589 0.6040 0.4987 0.1099 0.3611 0.3611 0.4086 0.2659 0.2659 0.3784 0.3561 0.1680 0.1697 0.1907 0.2074 0.2074 0.3306 0.3101 0.2324 0.2451 0.2846 0.2846 0.2653 0.2718 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76114959 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402777.03355330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50059949 PAW double counting = 61642.24992644 -60020.78086889 entropy T*S EENTRO = -0.00017256 eigenvalues EBANDS = -2409.57808322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99114400 eV energy without entropy = -416.99097144 energy(sigma->0) = -416.99108648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3860 total energy-change (2. order) :-0.1126214E-03 (-0.1582875E-06) number of electron 674.0000009 magnetization 0.0046191 augmentation part 200.1881445 magnetization 0.0044805 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.522100 electrons x Angstroem Tr[quadrupol] -14414.447804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007975 eV added-field ion interaction -18.410440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95192E-03 rms(broyden)= 0.95127E-03 rms(prec ) = 0.97402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 9.0698 4.1342 4.1342 3.5009 2.7572 2.3676 2.0486 1.7052 1.5032 1.1327 1.0167 1.0167 0.8512 0.7974 0.6789 0.6626 0.6626 0.6053 0.5080 0.3433 0.3433 0.0918 0.4257 0.3949 0.3949 0.3585 0.3585 0.1647 0.1683 0.1869 0.1869 0.2112 0.2080 0.3305 0.3083 0.2429 0.2480 0.2930 0.2824 0.2654 0.2721 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.23386745 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402776.82822216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50088288 PAW double counting = 61642.28462651 -60020.81565363 entropy T*S EENTRO = -0.00016943 eigenvalues EBANDS = -2408.25644669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99125662 eV energy without entropy = -416.99108719 energy(sigma->0) = -416.99120014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3709 total energy-change (2. order) :-0.9716943E-04 (-0.1002658E-06) number of electron 674.0000009 magnetization 0.0035788 augmentation part 200.1882702 magnetization 0.0034359 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.521765 electrons x Angstroem Tr[quadrupol] -14414.365342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007964 eV added-field ion interaction -19.955394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76393E-03 rms(broyden)= 0.76313E-03 rms(prec ) = 0.80471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 9.1657 4.2879 4.2879 3.5175 2.4578 2.4578 2.0473 1.6839 1.5057 1.1195 1.1195 1.0719 0.9130 0.7910 0.6745 0.5684 0.5684 0.6204 0.6014 0.4830 0.4830 0.5009 0.0916 0.4010 0.4010 0.3679 0.1638 0.1683 0.1746 0.1929 0.1929 0.2073 0.3281 0.3281 0.2456 0.2456 0.3074 0.3074 0.2922 0.2786 0.2622 0.2678 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.68892267 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402776.73813395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50088412 PAW double counting = 61642.30061716 -60020.83166572 entropy T*S EENTRO = -0.00017036 eigenvalues EBANDS = -2406.80166616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99135379 eV energy without entropy = -416.99118343 energy(sigma->0) = -416.99129701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) :-0.6562762E-04 (-0.6720784E-07) number of electron 674.0000009 magnetization 0.0025562 augmentation part 200.1881768 magnetization 0.0024220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.522279 electrons x Angstroem Tr[quadrupol] -14414.211855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007980 eV added-field ion interaction -23.091615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52112E-03 rms(broyden)= 0.51999E-03 rms(prec ) = 0.54229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 9.1746 4.3774 4.3774 3.7631 2.1774 2.1774 1.9434 1.9434 1.8995 1.5433 1.1735 1.0110 1.0110 0.7953 0.7422 0.7422 0.6586 0.6586 0.6094 0.4816 0.4816 0.0937 0.3505 0.3505 0.4160 0.4160 0.1691 0.1691 0.1719 0.1822 0.1822 0.3604 0.2135 0.3372 0.3242 0.2443 0.2484 0.3091 0.3047 0.2890 0.2625 0.2692 0.2715 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.55268637 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402776.85137462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50080895 PAW double counting = 61642.28797223 -60020.81898353 entropy T*S EENTRO = -0.00017081 eigenvalues EBANDS = -2403.55221647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99141942 eV energy without entropy = -416.99124861 energy(sigma->0) = -416.99136248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3911 total energy-change (2. order) :-0.5288789E-04 (-0.1033981E-06) number of electron 674.0000009 magnetization 0.0013763 augmentation part 200.1880305 magnetization 0.0012559 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.523085 electrons x Angstroem Tr[quadrupol] -14414.061373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008005 eV added-field ion interaction -26.248577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26053E-03 rms(broyden)= 0.25814E-03 rms(prec ) = 0.28498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 6.6579 3.7803 3.1568 2.0725 1.9799 1.9799 1.6978 1.4137 1.2756 1.0429 0.9084 0.9084 0.8597 0.8597 0.7313 0.6500 0.6284 0.5684 0.0861 0.4993 0.4491 0.4154 0.4154 0.1699 0.1730 0.1832 0.2005 0.3776 0.3585 0.2205 0.3343 0.3343 0.3095 0.2460 0.2528 0.2574 0.2904 0.2904 0.2781 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.39569940 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402777.04952090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50077576 PAW double counting = 61642.26627581 -60020.79714119 entropy T*S EENTRO = -0.00017122 eigenvalues EBANDS = -2400.19724841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99147231 eV energy without entropy = -416.99130109 energy(sigma->0) = -416.99141523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.3137056E-04 (-0.7340746E-07) number of electron 674.0000009 magnetization 0.0011400 augmentation part 200.1879367 magnetization 0.0010974 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.523601 electrons x Angstroem Tr[quadrupol] -14413.987342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008020 eV added-field ion interaction -27.836704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12167E-03 rms(broyden)= 0.11661E-03 rms(prec ) = 0.16080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 6.6840 3.7911 3.1595 2.2045 2.0281 2.0281 1.6801 1.2765 1.2765 0.9619 0.9619 1.0295 0.9279 0.8481 0.7307 0.6700 0.0904 0.5871 0.5871 0.5372 0.5372 0.4416 0.4293 0.4293 0.1698 0.1730 0.1833 0.3842 0.2006 0.3552 0.3464 0.2202 0.3273 0.3095 0.2463 0.2529 0.2574 0.2910 0.2893 0.2783 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.80755683 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402777.18042094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50076634 PAW double counting = 61642.25558181 -60020.78642997 entropy T*S EENTRO = -0.00017129 eigenvalues EBANDS = -2398.47824490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99150368 eV energy without entropy = -416.99133239 energy(sigma->0) = -416.99144658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2434 total energy-change (2. order) :-0.9776748E-05 (-0.7104712E-08) number of electron 674.0000009 magnetization 0.0011400 augmentation part 200.1879367 magnetization 0.0010974 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.523562 electrons x Angstroem Tr[quadrupol] -14413.987260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008019 eV added-field ion interaction -27.834649 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.80961342 Ewald energy TEWEN = 352754.93922514 -Hartree energ DENC = -402777.18058044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50082513 PAW double counting = 61642.26019465 -60020.79111475 entropy T*S EENTRO = -0.00017073 eigenvalues EBANDS = -2398.48013918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99151345 eV energy without entropy = -416.99134272 energy(sigma->0) = -416.99145654 -------------------------------------------------------------------------------------------------------- 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 -73.6320 2 -73.6228 3 -73.6251 4 -73.6262 5 -73.6352 6 -73.6310 7 -73.6312 8 -73.6350 9 -73.6339 10 -73.6216 11 -73.6308 12 -73.6172 13 -73.6302 14 -73.6175 15 -73.6391 16 -73.6294 17 -74.1432 18 -74.1573 19 -74.1474 20 -74.1441 21 -74.1375 22 -74.1524 23 -74.1473 24 -74.1656 25 -74.1510 26 -74.1412 27 -74.1437 28 -74.1417 29 -74.1479 30 -74.1471 31 -74.1452 32 -74.1607 33 -74.1953 34 -74.1433 35 -74.1720 36 -74.1542 37 -74.1342 38 -74.1379 39 -74.1425 40 -74.1401 41 -74.1570 42 -74.1444 43 -74.1480 44 -74.1493 45 -74.1362 46 -74.1481 47 -74.1617 48 -74.1342 49 -73.7625 50 -73.5930 51 -73.6522 52 -73.6162 53 -73.6653 54 -73.6195 55 -73.6469 56 -73.6356 57 -73.6218 58 -73.6381 59 -73.6291 60 -73.6420 61 -73.6554 62 -73.6635 63 -73.6327 64 -73.6396 65 -40.3297 66 -39.9108 67 -39.5236 68 -39.8159 69 -76.6512 70 -76.0028 71 -77.1742 72 -77.3211 73 -95.3687 E-fermi : 0.0201 XC(G=0): -5.1465 alpha+bet : -5.4251 Fermi energy: 0.0200636012 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8577 1.00000 2 -21.5737 1.00000 3 -21.2186 1.00000 4 -20.5641 1.00000 5 -11.1838 1.00000 6 -9.5841 1.00000 7 -9.1016 1.00000 8 -8.4203 1.00000 9 -8.2169 1.00000 10 -7.7477 1.00000 11 -7.7453 1.00000 12 -7.7444 1.00000 13 -7.7389 1.00000 14 -7.7360 1.00000 15 -7.7348 1.00000 16 -7.3892 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1.00000 171 -3.0753 1.00000 172 -3.0693 1.00000 173 -3.0607 1.00000 174 -3.0601 1.00000 175 -3.0419 1.00000 176 -3.0177 1.00000 177 -3.0136 1.00000 178 -3.0035 1.00000 179 -2.9947 1.00000 180 -2.9894 1.00000 181 -2.9851 1.00000 182 -2.9831 1.00000 183 -2.9810 1.00000 184 -2.9792 1.00000 185 -2.9760 1.00000 186 -2.9715 1.00000 187 -2.9692 1.00000 188 -2.9669 1.00000 189 -2.9637 1.00000 190 -2.9621 1.00000 191 -2.9598 1.00000 192 -2.9567 1.00000 193 -2.9502 1.00000 194 -2.9492 1.00000 195 -2.9404 1.00000 196 -2.9014 1.00000 197 -2.8491 1.00000 198 -2.8407 1.00000 199 -2.8384 1.00000 200 -2.8343 1.00000 201 -2.8314 1.00000 202 -2.8117 1.00000 203 -2.7948 1.00000 204 -2.7833 1.00000 205 -2.7714 1.00000 206 -2.7676 1.00000 207 -2.7615 1.00000 208 -2.7147 1.00000 209 -2.7007 1.00000 210 -2.6881 1.00000 211 -2.6814 1.00000 212 -2.6750 1.00000 213 -2.6633 1.00000 214 -2.6554 1.00000 215 -2.6503 1.00000 216 -2.6432 1.00000 217 -2.4332 1.00000 218 -2.3565 1.00000 219 -2.2824 1.00000 220 -2.2780 1.00000 221 -2.2697 1.00000 222 -2.2670 1.00000 223 -2.2632 1.00000 224 -2.2613 1.00000 225 -2.2142 1.00000 226 -2.2105 1.00000 227 -2.2058 1.00000 228 -2.2029 1.00000 229 -2.1991 1.00000 230 -2.1952 1.00000 231 -2.1500 1.00000 232 -2.1484 1.00000 233 -2.1427 1.00000 234 -2.0894 1.00000 235 -2.0760 1.00000 236 -2.0559 1.00000 237 -2.0062 1.00000 238 -2.0039 1.00000 239 -2.0012 1.00000 240 -1.9951 1.00000 241 -1.9918 1.00000 242 -1.9860 1.00000 243 -1.9216 1.00000 244 -1.9129 1.00000 245 -1.9103 1.00000 246 -1.9062 1.00000 247 -1.8373 1.00000 248 -1.7905 1.00000 249 -1.6364 1.00000 250 -1.6254 1.00000 251 -1.6142 1.00000 252 -1.6078 1.00000 253 -1.6064 1.00000 254 -1.6012 1.00000 255 -1.5623 1.00000 256 -1.5567 1.00000 257 -1.5429 1.00000 258 -1.5336 1.00000 259 -1.5274 1.00000 260 -1.5235 1.00000 261 -1.5229 1.00000 262 -1.5179 1.00000 263 -1.4970 1.00000 264 -1.4939 1.00000 265 -1.4911 1.00000 266 -1.4900 1.00000 267 -1.4828 1.00000 268 -1.4765 1.00000 269 -1.3293 1.00000 270 -1.3221 1.00000 271 -1.3182 1.00000 272 -1.3114 1.00000 273 -1.3064 1.00000 274 -1.3021 1.00000 275 -1.2759 1.00000 276 -1.2563 1.00000 277 -1.2516 1.00000 278 -1.2480 1.00000 279 -1.2344 1.00000 280 -1.2084 1.00000 281 -1.2031 1.00000 282 -1.1990 1.00000 283 -1.1963 1.00000 284 -1.1921 1.00000 285 -1.1677 1.00000 286 -1.1632 1.00000 287 -1.0855 1.00000 288 -1.0615 1.00000 289 -1.0457 1.00000 290 -1.0395 1.00000 291 -1.0361 1.00000 292 -1.0283 1.00000 293 -1.0276 1.00000 294 -1.0152 1.00000 295 -0.9258 1.00000 296 -0.9229 1.00000 297 -0.9226 1.00000 298 -0.7469 1.00000 299 -0.7417 1.00000 300 -0.6990 1.00000 301 -0.5269 1.00000 302 -0.5251 1.00000 303 -0.5153 1.00000 304 -0.5130 1.00000 305 -0.5096 1.00000 306 -0.5084 1.00000 307 -0.4509 1.00000 308 -0.4484 1.00000 309 -0.3866 1.00000 310 -0.3307 1.00000 311 -0.3173 1.00000 312 -0.3121 1.00000 313 -0.3080 1.00000 314 -0.2805 1.00000 315 -0.2641 1.00000 316 -0.1998 1.00000 317 -0.1793 1.00000 318 -0.1597 1.00000 319 -0.1122 1.00059 320 -0.1107 1.00068 321 -0.1094 1.00077 322 -0.0022 0.83912 323 0.0014 0.79271 324 0.0495 0.08496 325 0.0502 0.07842 326 0.0523 0.06094 327 0.0564 0.03108 328 0.0586 0.01783 329 0.0619 0.00109 330 0.0661 -0.01480 331 0.0669 -0.01717 332 0.0694 -0.02366 333 0.0758 -0.03331 334 0.0782 -0.03482 335 0.0876 -0.03341 336 0.1204 -0.00781 337 0.1213 -0.00737 338 0.1222 -0.00697 339 0.2063 -0.00000 340 0.2599 -0.00000 341 0.2765 -0.00000 342 0.2822 -0.00000 343 0.2882 -0.00000 344 0.2967 -0.00000 345 0.3001 -0.00000 346 0.3022 -0.00000 347 0.3165 -0.00000 348 0.3185 -0.00000 349 0.3201 -0.00000 350 0.3250 -0.00000 351 0.3271 -0.00000 352 0.3284 -0.00000 353 0.3655 -0.00000 354 0.4250 -0.00000 355 0.6021 -0.00000 356 0.6031 -0.00000 357 0.6063 -0.00000 358 0.6331 -0.00000 359 0.6337 -0.00000 360 0.6343 -0.00000 361 0.7150 -0.00000 362 0.9644 -0.00000 363 0.9740 -0.00000 364 1.0024 -0.00000 365 2.0855 0.00000 366 2.0872 0.00000 367 2.0877 0.00000 368 2.0887 0.00000 369 2.0904 0.00000 370 2.0924 0.00000 371 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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) -37.69959 E6 (eV) : -19.9324 E8 (eV) : -17.7672 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388384.66084387626.86331************ -487.62419 -177.62797 46.96837 Hartree398711.56933398103.41130************ -303.51139 -119.69923 78.66499 E(xc) -2990.61823 -2991.18490 -3010.10200 -0.71625 -0.23040 -0.17705 Local ************************805094.31988 770.09420 299.58839 -124.34997 n-local 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0.427E+01 -.692E+01 0.395E-04 -.152E-03 0.120E-02 ----------------------------------------------------------------------------------------------- -.555E+02 0.377E+01 -.199E+02 0.256E-12 0.142E-12 -.127E-10 0.555E+02 -.377E+01 0.201E+02 -.168E-03 0.213E-03 -.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36678 0.01766 0.001750 -0.003063 -0.005169 9.61981 8.76657 0.01345 -0.003193 -0.000305 0.000181 8.23364 6.36703 0.01403 -0.001064 -0.000447 -0.013585 6.84556 8.76772 0.01966 0.000119 -0.000424 -0.008835 12.38950 3.96451 0.01881 0.004572 -0.003871 -0.004531 11.00565 1.56256 0.02763 0.002975 -0.004226 -0.002622 9.61964 3.96421 0.01802 0.000806 -0.003507 -0.011843 2.69151 1.56666 0.02300 -0.000068 -0.001117 -0.000238 15.16088 8.76663 0.02415 0.002858 -0.002010 -0.006943 13.77288 6.36751 0.01419 0.001638 -0.003326 0.000362 12.38889 8.76517 0.02029 0.003046 -0.003937 0.004836 5.45934 6.36686 0.01097 0.000411 -0.000657 -0.004764 8.23216 1.56157 0.02394 0.001770 -0.003235 -0.002762 6.84758 3.96326 0.01521 -0.002091 -0.000752 -0.012894 5.46103 1.56355 0.02746 -0.000573 -0.002945 0.003325 4.07454 3.96368 0.01771 0.000167 0.001290 0.000300 12.39014 7.16213 2.31750 0.003362 -0.000014 -0.013004 11.00789 4.75963 2.31222 0.003678 0.002106 -0.026888 9.62137 7.16579 2.31053 0.002784 0.000615 -0.025388 13.77749 4.76188 2.31007 0.005152 -0.000194 -0.008081 11.00620 9.56205 2.32214 0.004005 0.005918 -0.013808 4.08417 2.36652 2.32852 0.005270 0.007236 0.002777 8.23782 9.56960 2.31135 -0.000419 0.007431 -0.016851 12.39903 2.36206 2.32297 0.007302 0.006074 -0.010570 8.23516 4.76105 2.30406 -0.002762 -0.001680 -0.022527 6.84645 7.16393 2.30426 0.004339 -0.003592 -0.025314 5.46216 4.76077 2.30530 0.008001 0.000699 -0.015835 15.16111 7.16109 2.31065 -0.000535 0.000636 -0.017936 9.62120 2.35818 2.31701 -0.004553 0.008268 -0.016178 13.77513 9.56244 2.32364 0.001051 0.000261 -0.011306 6.84797 2.36191 2.32119 0.002891 0.010732 -0.011691 16.54970 9.56126 2.32653 0.001281 0.007519 -0.021851 5.46869 3.16132 4.58510 0.042080 0.025302 0.055396 4.07302 5.55772 4.55374 -0.001150 0.003829 -0.003872 2.69532 3.15865 4.58458 0.011033 0.006790 -0.001778 12.38858 5.55441 4.56909 0.008145 0.003290 -0.017572 6.84713 0.75916 4.58619 0.003305 0.004849 -0.008991 11.00536 7.96181 4.57880 0.004868 0.009666 -0.021114 4.07740 0.76347 4.58376 0.004989 0.007847 -0.015513 13.77765 7.96547 4.57370 0.005019 0.006176 -0.013407 9.62781 5.55844 4.55594 -0.000398 0.008542 -0.027623 8.24108 3.15507 4.56260 -0.014219 0.001294 -0.020972 6.85363 5.56176 4.54381 0.004957 0.007577 -0.032862 11.01442 3.14767 4.56954 0.008251 0.004315 -0.034882 8.23336 7.98046 4.55209 0.000507 0.000948 -0.027947 1.30681 0.76215 4.58441 0.002963 0.012137 -0.017978 5.46244 7.96469 4.57045 0.005253 0.017046 -0.042364 9.62190 0.75817 4.58514 -0.001343 0.013977 -0.017894 6.84863 3.95601 6.83850 -0.021077 0.000958 0.007797 5.45792 1.54800 6.88881 0.000212 -0.002778 0.000842 4.05747 3.96280 6.86495 -0.002121 0.020774 0.028283 8.23606 1.55298 6.87977 0.008777 -0.006610 -0.011941 5.46492 6.37421 6.81608 -0.012685 0.047758 -0.033482 15.15976 8.76076 6.88585 0.004165 0.012714 -0.008237 13.76235 6.36804 6.84491 0.008064 0.007826 0.009888 12.38959 8.76057 6.88513 0.006066 0.012754 -0.004727 2.68597 1.55326 6.88832 0.012542 0.013664 -0.005147 12.38630 3.95671 6.87671 0.011064 0.011244 -0.009517 11.00498 1.55396 6.88828 0.009138 0.009014 -0.018263 9.64243 3.95481 6.83857 0.067717 0.003650 -0.065291 9.62156 8.76557 6.87785 0.004957 0.006457 -0.010492 8.25695 6.39036 6.80714 0.056172 0.100291 -0.090597 6.85125 8.76497 6.87739 0.003550 0.011541 -0.012143 11.00825 6.36175 6.87472 0.002812 0.005093 -0.015077 8.22250 3.92258 9.27710 0.395341 -0.452049 0.093483 8.12054 5.36498 8.78545 -0.156491 0.174759 -0.015060 5.56793 4.83901 9.49568 0.241267 -0.012433 0.001225 4.67912 6.09261 9.46015 -0.120035 0.099215 -0.010138 7.57300 4.63451 9.17926 -0.710158 0.270042 -0.861130 4.64486 5.12439 9.34974 -0.168829 -0.133128 0.151177 8.74935 3.68049 11.11878 -0.824721 0.060194 1.146683 6.56811 4.93227 11.55137 0.084205 0.148404 0.304656 7.51523 3.89775 11.90417 0.961838 -0.562421 -0.003785 ----------------------------------------------------------------------------------- total drift: -0.000293 0.000450 -0.001166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6911041407 eV energy without entropy= -454.6909334100 energy(sigma->0) = -454.69104723 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.365 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.198 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.189 7.832 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 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 7.198 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.361 0.222 7.204 7.787 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.215 7.811 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.831 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.182 0.678 0.375 2.235 66 1.160 0.664 0.349 2.173 67 1.170 0.657 0.355 2.181 68 1.181 0.633 0.353 2.167 69 0.149 0.641 0.000 0.789 70 0.148 0.639 0.000 0.786 71 0.156 0.620 0.000 0.776 72 0.156 0.622 0.000 0.778 73 0.523 0.694 0.106 1.323 -------------------------------------------------- tot 29.51 21.48 462.40 513.40 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): 6626.863 User time (sec): 6076.455 System time (sec): 550.408 Elapsed time (sec): 6629.985 Maximum memory used (kb): 217660. Average memory used (kb): N/A Minor page faults: 189012 Major page faults: 0 Voluntary context switches: 3830