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 2024.09.30 00:15:53 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 18 2.80 17 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 25 2.79 27 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 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 5 2.77 15 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 11 2.80 1 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 29 2.77 25 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.079- 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 2 2.80 3 2.80 20 0.995 0.496 0.080- 34 2.75 36 2.77 24 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 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 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 2.77 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 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.77 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 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 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 31 2.77 18 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 17 2.77 48 2.77 31 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 27 2.77 33 2.77 25 2.77 30 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 2.77 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.77 37 2.77 42 2.77 43 2.77 31 2.77 39 2.77 34 2.77 35 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 24 2.77 44 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 0.579 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 30 2.77 39 2.77 38 2.77 42 2.77 21 2.77 48 2.77 31 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 40 2.77 45 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 21 2.77 46 2.77 38 2.77 33 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 28 2.77 47 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 19 2.76 36 2.76 62 2.76 25 2.76 38 2.77 43 2.77 42 2.78 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 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78 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 45 2.78 53 2.78 62 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 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 24 2.77 35 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 28 2.77 45 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 42 2.77 47 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 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 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 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 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 53 2.76 52 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 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 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 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.22 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79 60 2.81 49 2.82 63 0.162 0.913 0.237- 62 2.76 57 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 2.77 38 2.80 36 2.81 41 2.82 65 0.537 0.410 0.319- 69 0.99 66 1.53 66 0.453 0.560 0.302- 69 0.99 65 1.53 62 2.22 49 2.72 67 0.250 0.505 0.327- 70 0.98 68 1.54 68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78 69 0.439 0.483 0.314- 65 0.99 66 0.99 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.597 0.381 0.384- 72 0.338 0.511 0.398- 73 0.477 0.406 0.411- 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) 0.660965670 0.663075950 0.000595890 0.411139750 0.913029570 0.000466140 0.411068210 0.663115720 0.000451240 0.160863360 0.913144190 0.000664790 0.911064090 0.412875990 0.000631320 0.911311810 0.162711990 0.000944450 0.661225090 0.412846180 0.000593670 0.161166200 0.163160340 0.000784910 0.910955050 0.913028900 0.000827720 0.910689100 0.663159030 0.000487860 0.661005160 0.912869640 0.000711410 0.160863140 0.663096640 0.000370690 0.661199400 0.162624880 0.000818640 0.411223530 0.412768370 0.000501170 0.411144550 0.162822560 0.000943590 0.161090990 0.412824460 0.000593260 0.744589310 0.745923250 0.079752550 0.745008070 0.495715890 0.079542790 0.494649100 0.746313740 0.079490590 0.994727310 0.495943180 0.079502000 0.494763130 0.995913110 0.079914300 0.245119900 0.246501330 0.080135420 0.244653770 0.996688750 0.079538290 0.995329890 0.246028870 0.079942420 0.494814190 0.495867490 0.079274770 0.244491410 0.746092470 0.079292810 0.244755420 0.495844280 0.079332300 0.994568530 0.745815350 0.079521050 0.744943580 0.245640980 0.079734690 0.744510610 0.995920560 0.079967960 0.494645780 0.246034940 0.079875540 0.994820170 0.995802280 0.080060930 0.328725390 0.329328930 0.157879470 0.077947680 0.578836080 0.156743590 0.078639650 0.328990550 0.157791010 0.828168060 0.578500870 0.157234310 0.578062210 0.079089400 0.157842380 0.578021230 0.829265870 0.157564020 0.327999070 0.079531560 0.157743270 0.827897270 0.829602550 0.157415030 0.578892550 0.578931960 0.156771720 0.578891410 0.328627700 0.157033650 0.328548430 0.579221140 0.156377580 0.829493990 0.327877060 0.157235780 0.327054550 0.831116030 0.156647770 0.078151980 0.079391790 0.157763860 0.077941370 0.829512680 0.157279840 0.828323430 0.079012740 0.157796480 0.411639520 0.412019260 0.235434160 0.411690210 0.161216130 0.237098130 0.159644470 0.412751340 0.236300260 0.662017570 0.161740400 0.236801470 0.160853400 0.663981950 0.234588910 0.911132980 0.912452140 0.236996460 0.909703960 0.663226370 0.235612500 0.661268430 0.912462290 0.236967180 0.161398200 0.161794310 0.237062600 0.911149400 0.412124450 0.236658430 0.911677840 0.161875920 0.237049890 0.663928480 0.411875000 0.235311200 0.411362710 0.912902750 0.236699390 0.411935600 0.665915760 0.234169820 0.161520690 0.912855870 0.236691800 0.661594370 0.662562040 0.236576580 0.536993170 0.409781860 0.319401850 0.452593630 0.559640000 0.302057720 0.250437720 0.504813050 0.326996780 0.104237540 0.635142870 0.325836780 0.439400670 0.483466330 0.314414130 0.151874530 0.533877460 0.321917990 0.596848290 0.381059140 0.383963220 0.338115120 0.511060940 0.397621370 0.477022060 0.405684020 0.411167870 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) 0.66096567 0.66307595 0.00059589 0.41113975 0.91302957 0.00046614 0.41106821 0.66311572 0.00045124 0.16086336 0.91314419 0.00066479 0.91106409 0.41287599 0.00063132 0.91131181 0.16271199 0.00094445 0.66122509 0.41284618 0.00059367 0.16116620 0.16316034 0.00078491 0.91095505 0.91302890 0.00082772 0.91068910 0.66315903 0.00048786 0.66100516 0.91286964 0.00071141 0.16086314 0.66309664 0.00037069 0.66119940 0.16262488 0.00081864 0.41122353 0.41276837 0.00050117 0.41114455 0.16282256 0.00094359 0.16109099 0.41282446 0.00059326 0.74458931 0.74592325 0.07975255 0.74500807 0.49571589 0.07954279 0.49464910 0.74631374 0.07949059 0.99472731 0.49594318 0.07950200 0.49476313 0.99591311 0.07991430 0.24511990 0.24650133 0.08013542 0.24465377 0.99668875 0.07953829 0.99532989 0.24602887 0.07994242 0.49481419 0.49586749 0.07927477 0.24449141 0.74609247 0.07929281 0.24475542 0.49584428 0.07933230 0.99456853 0.74581535 0.07952105 0.74494358 0.24564098 0.07973469 0.74451061 0.99592056 0.07996796 0.49464578 0.24603494 0.07987554 0.99482017 0.99580228 0.08006093 0.32872539 0.32932893 0.15787947 0.07794768 0.57883608 0.15674359 0.07863965 0.32899055 0.15779101 0.82816806 0.57850087 0.15723431 0.57806221 0.07908940 0.15784238 0.57802123 0.82926587 0.15756402 0.32799907 0.07953156 0.15774327 0.82789727 0.82960255 0.15741503 0.57889255 0.57893196 0.15677172 0.57889141 0.32862770 0.15703365 0.32854843 0.57922114 0.15637758 0.82949399 0.32787706 0.15723578 0.32705455 0.83111603 0.15664777 0.07815198 0.07939179 0.15776386 0.07794137 0.82951268 0.15727984 0.82832343 0.07901274 0.15779648 0.41163952 0.41201926 0.23543416 0.41169021 0.16121613 0.23709813 0.15964447 0.41275134 0.23630026 0.66201757 0.16174040 0.23680147 0.16085340 0.66398195 0.23458891 0.91113298 0.91245214 0.23699646 0.90970396 0.66322637 0.23561250 0.66126843 0.91246229 0.23696718 0.16139820 0.16179431 0.23706260 0.91114940 0.41212445 0.23665843 0.91167784 0.16187592 0.23704989 0.66392848 0.41187500 0.23531120 0.41136271 0.91290275 0.23669939 0.41193560 0.66591576 0.23416982 0.16152069 0.91285587 0.23669180 0.66159437 0.66256204 0.23657658 0.53699317 0.40978186 0.31940185 0.45259363 0.55964000 0.30205772 0.25043772 0.50481305 0.32699678 0.10423754 0.63514287 0.32583678 0.43940067 0.48346633 0.31441413 0.15187453 0.53387746 0.32191799 0.59684829 0.38105914 0.38396322 0.33811512 0.51106094 0.39762137 0.47702206 0.40568402 0.41116787 position of ions in cartesian coordinates (Angst): 11.00378767 6.36654794 0.01731204 9.61959811 8.76648674 0.01354249 8.23342019 6.36692979 0.01310961 6.84544439 8.76758727 0.01931375 12.38963284 3.96424389 0.01834137 11.00560783 1.56228511 0.02743855 9.61952778 3.96395767 0.01724755 2.69130449 1.56658996 0.02280353 15.16099623 8.76648031 0.02404726 13.77290671 6.36734563 0.01417351 12.38894415 8.76495117 0.02066818 5.45931603 6.36674659 0.01076944 8.23215387 1.56144872 0.02378347 6.84735436 3.96321057 0.01456020 5.46091678 1.56334675 0.02741357 4.07447104 3.96374912 0.01723563 12.39017434 7.16200931 2.31700391 11.00780527 4.75963421 2.31090988 9.62127710 7.16575862 2.30939334 13.77767728 4.76181654 2.30972483 11.00618279 9.56229608 2.32170314 4.08408725 2.36679152 2.32812721 8.23754526 9.56974341 2.31077914 12.39897071 2.36225518 2.32252009 8.23477134 4.76108980 2.30312325 6.84657741 7.16363408 2.30364736 5.46226630 4.76086695 2.30479464 15.16107061 7.16097331 2.31027828 9.62081269 2.35853084 2.31648504 13.77514922 9.56236761 2.32326209 6.84797011 2.36231346 2.32057707 16.54965040 9.56123194 2.32596309 5.47016349 3.16206374 4.58677935 4.07294654 5.55771575 4.55377930 2.69561231 3.15881477 4.58420938 12.38870604 5.55449722 4.56803590 6.84734552 0.75937976 4.58570180 11.00545642 7.96222652 4.57761477 4.07737179 0.76362518 4.58282241 13.77767326 7.96545916 4.57328625 9.62740332 5.55863634 4.55459654 8.23984170 3.15533086 4.56220624 6.85346635 5.56141292 4.54314583 11.01408610 3.14812356 4.56807861 8.23327041 7.97999090 4.55099550 1.30656749 0.76228317 4.58342060 5.46248961 7.96459627 4.56935865 9.62154148 0.75864371 4.58436829 6.84781374 3.95601796 6.83993013 5.45806130 1.54792256 6.88827247 4.05802828 3.96304706 6.86509242 8.23632176 1.55295635 6.87965378 5.46411572 6.37524693 6.81537358 15.15977168 8.76094253 6.88531871 13.76235786 6.36799220 6.84511134 12.38960488 8.76103998 6.88446806 2.68630413 1.55347397 6.88724024 12.38641254 3.95702795 6.87549813 11.00503126 1.55425755 6.88687098 9.64411631 3.95463285 6.83635785 9.62136702 8.76526908 6.87668811 8.25855873 6.39381448 6.80319800 6.85113386 8.76481896 6.87646761 11.00790917 6.36161361 6.87312019 8.22519411 3.93453549 9.27939402 8.12019592 5.37340389 8.77550522 5.57498331 4.84698093 9.50004506 4.67655341 6.09834745 9.46634426 7.55166203 4.64201961 9.13448873 4.64334024 5.12604392 9.35249396 8.72957885 3.65875324 11.15505752 6.58168867 4.90697027 11.55185972 7.53758429 3.89518993 11.94541821 -------------------------------------------------------------------------------------------------------- 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) : 0.4224293E+04 (-0.2538374E+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] -14411.274414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634468 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403219.22851906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67305658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00108916 eigenvalues EBANDS = 2467.16709175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.29280045 eV energy without entropy = 4224.29171130 energy(sigma->0) = 4224.29243740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4328993E+04 (-0.3925114E+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] -14411.274414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634468 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403219.22851906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67305658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00166975 eigenvalues EBANDS = -1861.82688484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.70059555 eV energy without entropy = -104.70226530 energy(sigma->0) = -104.70115213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3224897E+03 (-0.3013041E+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] -14411.274414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634468 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403219.22851906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67305658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058345 eigenvalues EBANDS = -2184.32551334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.19031034 eV energy without entropy = -427.20089379 energy(sigma->0) = -427.19383816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.8449513E+01 (-0.8350353E+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] -14411.274414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634468 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403219.22851906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67305658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01179885 eigenvalues EBANDS = -2192.77624153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.63982313 eV energy without entropy = -435.65162198 energy(sigma->0) = -435.64375608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.3045594E+00 (-0.3037506E+00) number of electron 674.0000009 magnetization 69.8744673 augmentation part 188.3460059 magnetization 53.6056320 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14411.274414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99687E+01 rms(broyden)= 0.99683E+01 rms(prec ) = 0.10045E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634468 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403219.22851906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67305658 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182554 eigenvalues EBANDS = -2193.08082764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94438255 eV energy without entropy = -435.95620810 energy(sigma->0) = -435.94832440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4674809E+02 (-0.1113718E+02) number of electron 674.0000009 magnetization 67.1935641 augmentation part 199.3617419 magnetization 50.4174640 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.813900 electrons x Angstroem Tr[quadrupol] -14398.244179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019379 eV added-field ion interaction 9.281204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73258E+01 rms(broyden)= 0.73252E+01 rms(prec ) = 0.78638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.91410647 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402383.87190747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08698438 PAW double counting = 52090.05420912 -50382.01428459 entropy T*S EENTRO = 0.01143079 eigenvalues EBANDS = -2905.54864464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19629229 eV energy without entropy = -389.20772309 energy(sigma->0) = -389.20010256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.4199006E+03 (-0.4495179E+02) number of electron 674.0000008 magnetization 65.6812672 augmentation part 181.1754986 magnetization 46.8584824 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.527726 electrons x Angstroem Tr[quadrupol] -14404.698884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.246585 eV added-field ion interaction -347.104919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14983E+02 rms(broyden)= 0.14983E+02 rms(prec ) = 0.20288E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 1.0542 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1005.30077737 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403190.97127729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44097703 PAW double counting = 55968.77553033 -54293.10393603 entropy T*S EENTRO = 0.00966519 eigenvalues EBANDS = -2120.72046532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -809.09691506 eV energy without entropy = -809.10658026 energy(sigma->0) = -809.10013680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.3110068E+03 (-0.1167290E+02) number of electron 674.0000009 magnetization 62.8275815 augmentation part 195.8392324 magnetization 50.7291025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.419576 electrons x Angstroem Tr[quadrupol] -14412.686257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171268 eV added-field ion interaction 107.001187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91565E+01 rms(broyden)= 0.91561E+01 rms(prec ) = 0.10298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 1.3896 0.3232 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.48220004 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402910.91416900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30733450 PAW double counting = 57906.15998843 -56254.94250619 entropy T*S EENTRO = -0.01090106 eigenvalues EBANDS = -2520.34386576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.09010538 eV energy without entropy = -498.07920432 energy(sigma->0) = -498.08647170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.7936296E+02 (-0.6638663E+01) number of electron 674.0000009 magnetization 60.2728917 augmentation part 200.6038378 magnetization 49.4289161 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.245245 electrons x Angstroem Tr[quadrupol] -14389.723020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001760 eV added-field ion interaction -8.650344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57479E+01 rms(broyden)= 0.57478E+01 rms(prec ) = 0.76401E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.6860 0.6610 0.3740 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.00017752 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402278.62521307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86511178 PAW double counting = 60726.26327740 -59105.36319867 entropy T*S EENTRO = -0.01929581 eigenvalues EBANDS = -2932.01981765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.72714485 eV energy without entropy = -418.70784904 energy(sigma->0) = -418.72071291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) : 0.1809206E+02 (-0.4218364E+01) number of electron 674.0000009 magnetization 58.4894682 augmentation part 199.2571736 magnetization 43.5379807 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.838345 electrons x Angstroem Tr[quadrupol] -14421.030262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.235683 eV added-field ion interaction -100.114871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47221E+01 rms(broyden)= 0.47217E+01 rms(prec ) = 0.68708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 1.8168 0.5698 0.5698 0.3318 0.1240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.30172755 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403047.67349732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90373360 PAW double counting = 61236.52009903 -59608.23397833 entropy T*S EENTRO = 0.00612690 eigenvalues EBANDS = -2062.63110494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63507987 eV energy without entropy = -400.64120677 energy(sigma->0) = -400.63712217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.1630414E+02 (-0.2434419E+01) number of electron 674.0000009 magnetization 56.9442387 augmentation part 199.4141355 magnetization 39.8959813 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.244251 electrons x Angstroem Tr[quadrupol] -14434.121082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045291 eV added-field ion interaction -58.736985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42666E+01 rms(prec ) = 0.52623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 2.0916 0.6747 0.4361 0.4361 0.1251 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.87000533 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403279.03132392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.09702885 PAW double counting = 61778.62019035 -60152.10914429 entropy T*S EENTRO = -0.02658334 eigenvalues EBANDS = -1857.92292168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33093505 eV energy without entropy = -384.30435172 energy(sigma->0) = -384.32207394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.1130801E+02 (-0.7892037E+00) number of electron 674.0000009 magnetization 55.7847468 augmentation part 200.5715545 magnetization 39.2117350 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.443997 electrons x Angstroem Tr[quadrupol] -14426.260522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005767 eV added-field ion interaction -20.959641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28281E+01 rms(broyden)= 0.28275E+01 rms(prec ) = 0.35864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0864 0.5483 0.5483 0.4443 0.4443 0.1246 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.68687339 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403074.12712139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34673305 PAW double counting = 62410.94935825 -60792.71348527 entropy T*S EENTRO = 0.00432189 eigenvalues EBANDS = -2079.34141579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.02292222 eV energy without entropy = -373.02724411 energy(sigma->0) = -373.02436285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.5209236E+00 (-0.3562526E+00) number of electron 674.0000009 magnetization 55.0791971 augmentation part 200.9151488 magnetization 39.2001521 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.006383 electrons x Angstroem Tr[quadrupol] -14419.589633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.187044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21693E+01 rms(broyden)= 0.21693E+01 rms(prec ) = 0.27260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6038 2.0875 0.5106 0.5106 0.1247 0.4820 0.4820 0.3992 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83932429 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402923.61002808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02931471 PAW double counting = 62347.68974614 -60729.94567515 entropy T*S EENTRO = -0.00289105 eigenvalues EBANDS = -2248.71545035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.54384584 eV energy without entropy = -373.54095479 energy(sigma->0) = -373.54288216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.7459581E+00 (-0.1372008E+00) number of electron 674.0000009 magnetization 53.4923935 augmentation part 200.9788549 magnetization 37.8072511 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.116310 electrons x Angstroem Tr[quadrupol] -14416.347253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction 4.449536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14549E+01 rms(broyden)= 0.14549E+01 rms(prec ) = 0.16857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 2.0911 0.7647 0.7647 0.5007 0.5007 0.4680 0.1247 0.2520 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10142145 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402852.56104585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.73005435 PAW double counting = 62328.74807978 -60711.03652222 entropy T*S EENTRO = -0.01551203 eigenvalues EBANDS = -2321.93617686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.79788774 eV energy without entropy = -372.78237571 energy(sigma->0) = -372.79271707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.4334730E+01 (-0.1419647E+00) number of electron 674.0000009 magnetization 51.6070057 augmentation part 201.1493561 magnetization 36.0332860 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.342767 electrons x Angstroem Tr[quadrupol] -14409.991720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003437 eV added-field ion interaction 10.044795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12088E+01 rms(broyden)= 0.12088E+01 rms(prec ) = 0.12861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0665 0.9817 0.9817 0.5372 0.5372 0.1247 0.3497 0.3497 0.2497 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69363975 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402729.31144813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02359826 PAW double counting = 62323.00028196 -60705.40433871 entropy T*S EENTRO = -0.00688752 eigenvalues EBANDS = -2451.29927661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.13261736 eV energy without entropy = -377.12572984 energy(sigma->0) = -377.13032152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.4974666E+01 (-0.1207641E+00) number of electron 674.0000009 magnetization 48.5886185 augmentation part 201.1436510 magnetization 33.2487641 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.534786 electrons x Angstroem Tr[quadrupol] -14407.165433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008367 eV added-field ion interaction 28.436688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12392E+01 rms(broyden)= 0.12392E+01 rms(prec ) = 0.14538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.9374 1.2115 1.2115 0.6197 0.6197 0.4032 0.4032 0.1247 0.3256 0.2593 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.08060272 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402670.85856212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04639111 PAW double counting = 62288.75602974 -60670.06413915 entropy T*S EENTRO = -0.00781244 eigenvalues EBANDS = -2531.23160681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10728330 eV energy without entropy = -382.09947086 energy(sigma->0) = -382.10467916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.6195306E+01 (-0.2380310E+00) number of electron 674.0000009 magnetization 46.3659082 augmentation part 200.7143807 magnetization 31.8657413 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.676300 electrons x Angstroem Tr[quadrupol] -14407.110346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013381 eV added-field ion interaction 46.050609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10298E+01 rms(broyden)= 0.10298E+01 rms(prec ) = 0.11347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.8498 1.8498 0.8568 0.6479 0.6479 0.6762 0.3828 0.3828 0.1247 0.2594 0.2379 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.68951007 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402680.55062711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.46970141 PAW double counting = 62220.09053703 -60598.67899508 entropy T*S EENTRO = -0.00200386 eigenvalues EBANDS = -2544.49252510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.30258899 eV energy without entropy = -388.30058513 energy(sigma->0) = -388.30192104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.3030114E+01 (-0.9165445E-01) number of electron 674.0000009 magnetization 44.6537234 augmentation part 200.5528505 magnetization 30.5519672 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.776591 electrons x Angstroem Tr[quadrupol] -14406.987381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017643 eV added-field ion interaction 52.879633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69389E+00 rms(broyden)= 0.69387E+00 rms(prec ) = 0.72983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 1.9823 1.9823 0.7865 0.7865 0.6524 0.6524 0.4206 0.4206 0.1247 0.3318 0.2490 0.2490 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.51427118 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402685.94453190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37283894 PAW double counting = 62200.43608306 -60578.09140268 entropy T*S EENTRO = -0.00864764 eigenvalues EBANDS = -2547.78312745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.33270286 eV energy without entropy = -391.32405521 energy(sigma->0) = -391.32982031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.2709358E+01 (-0.3463611E-01) number of electron 674.0000009 magnetization 42.1983211 augmentation part 200.5496653 magnetization 28.5933530 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.789515 electrons x Angstroem Tr[quadrupol] -14406.449767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018236 eV added-field ion interaction 53.759659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66973E+00 rms(broyden)= 0.66973E+00 rms(prec ) = 0.73431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.1095 2.1095 0.7092 0.7092 0.6865 0.6865 0.6594 0.4423 0.4423 0.1247 0.3208 0.2575 0.2308 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.39370493 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402677.72744507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22309197 PAW double counting = 62209.49981634 -60587.37743179 entropy T*S EENTRO = -0.01265242 eigenvalues EBANDS = -2557.21295833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.04206073 eV energy without entropy = -394.02940831 energy(sigma->0) = -394.03784326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.3006131E+01 (-0.6331794E-01) number of electron 674.0000009 magnetization 38.5864430 augmentation part 200.5267365 magnetization 25.8585016 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.764367 electrons x Angstroem Tr[quadrupol] -14406.342772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017092 eV added-field ion interaction 52.047287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68693E+00 rms(broyden)= 0.68692E+00 rms(prec ) = 0.77444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.2904 2.2904 1.0134 1.0134 0.6274 0.6274 0.7199 0.4113 0.4113 0.3769 0.1247 0.1890 0.2647 0.2470 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.68247586 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402680.03548264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.00732285 PAW double counting = 62197.19366292 -60575.10131561 entropy T*S EENTRO = -0.01410813 eigenvalues EBANDS = -2553.95256090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.04819200 eV energy without entropy = -397.03408387 energy(sigma->0) = -397.04348929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12134 total energy-change (2. order) :-0.3450242E+01 (-0.1139137E+00) number of electron 674.0000009 magnetization 33.8821402 augmentation part 200.4631251 magnetization 22.4048505 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.700629 electrons x Angstroem Tr[quadrupol] -14406.843187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014361 eV added-field ion interaction 43.526409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60535E+00 rms(broyden)= 0.60534E+00 rms(prec ) = 0.67058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 2.5970 2.5812 1.2145 1.2145 0.6317 0.6317 0.6226 0.6226 0.4031 0.4031 0.1247 0.3180 0.2541 0.2394 0.1893 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.16432958 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402701.00078431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.49329360 PAW double counting = 62145.87570430 -60523.36087799 entropy T*S EENTRO = -0.01853666 eigenvalues EBANDS = -2525.82337647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.49843432 eV energy without entropy = -400.47989766 energy(sigma->0) = -400.49225543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12607 total energy-change (2. order) :-0.3870087E+01 (-0.1595299E+00) number of electron 674.0000009 magnetization 28.4444498 augmentation part 200.2810532 magnetization 18.5094850 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.533908 electrons x Angstroem Tr[quadrupol] -14408.125503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008339 eV added-field ion interaction 23.611058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47730E+00 rms(broyden)= 0.47728E+00 rms(prec ) = 0.51544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 4.3805 2.2816 1.3566 1.3566 0.6403 0.6403 0.7101 0.7101 0.4160 0.4160 0.4146 0.1247 0.3044 0.2560 0.2355 0.1894 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.25500062 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402744.59138470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59860622 PAW double counting = 62056.16242378 -60432.82930004 entropy T*S EENTRO = -0.01367089 eigenvalues EBANDS = -2464.12201010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.36852146 eV energy without entropy = -404.35485057 energy(sigma->0) = -404.36396450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12902 total energy-change (2. order) :-0.4162945E+01 (-0.1807018E+00) number of electron 674.0000009 magnetization 25.7877111 augmentation part 200.0630197 magnetization 18.0440745 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.218661 electrons x Angstroem Tr[quadrupol] -14410.667145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction 9.017456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61636E+00 rms(broyden)= 0.61633E+00 rms(prec ) = 0.71902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 4.8900 2.3469 1.4082 1.4082 0.6473 0.6473 0.6915 0.6915 0.4912 0.4126 0.4126 0.1247 0.3061 0.2595 0.2320 0.2268 0.1892 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66833862 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402801.32121879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39590865 PAW double counting = 61955.63141241 -60331.81567315 entropy T*S EENTRO = -0.02439112 eigenvalues EBANDS = -2394.23765719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53146692 eV energy without entropy = -408.50707581 energy(sigma->0) = -408.52333655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.1173010E+01 (-0.4546484E-01) number of electron 674.0000009 magnetization 25.1450988 augmentation part 199.9688247 magnetization 18.6553146 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.013461 electrons x Angstroem Tr[quadrupol] -14412.522171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.514978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62570E+00 rms(broyden)= 0.62569E+00 rms(prec ) = 0.74708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 4.8626 2.3287 1.3989 1.3989 0.6456 0.6456 0.6999 0.6999 0.4873 0.4127 0.4127 0.1247 0.3072 0.2591 0.2334 0.2334 0.1892 0.1970 0.0845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16725385 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402837.05838376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52867877 PAW double counting = 61891.59180732 -60267.54684914 entropy T*S EENTRO = -0.02335293 eigenvalues EBANDS = -2350.53544438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70447662 eV energy without entropy = -409.68112369 energy(sigma->0) = -409.69669231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.5634432E-01 (-0.4746366E-02) number of electron 674.0000009 magnetization 24.9547333 augmentation part 199.9519946 magnetization 18.7541987 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.003094 electrons x Angstroem Tr[quadrupol] -14413.097960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.247573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58169E+00 rms(broyden)= 0.58169E+00 rms(prec ) = 0.68127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 4.8624 2.3248 1.3956 1.3956 0.6457 0.6457 0.7014 0.7014 0.4974 0.4121 0.4121 0.2575 0.1247 0.3075 0.2601 0.2360 0.2360 0.1892 0.1971 0.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89985454 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402847.52851042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48972016 PAW double counting = 61873.55785221 -60249.45531501 entropy T*S EENTRO = -0.02404643 eigenvalues EBANDS = -2339.87218964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76082095 eV energy without entropy = -409.73677452 energy(sigma->0) = -409.75280547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.1772555E+00 (-0.1386924E-02) number of electron 674.0000009 magnetization 24.8312548 augmentation part 199.9475111 magnetization 18.7307037 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.015316 electrons x Angstroem Tr[quadrupol] -14413.290673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.545538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56974E+00 rms(broyden)= 0.56974E+00 rms(prec ) = 0.66060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 4.8621 2.3235 1.3959 1.3959 0.6448 0.6448 0.7053 0.7053 0.4901 0.4125 0.4125 0.2527 0.2527 0.3080 0.1247 0.2606 0.2381 0.2381 0.1892 0.1972 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19781301 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402850.15830244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31177900 PAW double counting = 61869.12184950 -60245.01795602 entropy T*S EENTRO = -0.02435202 eigenvalues EBANDS = -2338.54072115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93807648 eV energy without entropy = -409.91372446 energy(sigma->0) = -409.92995914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.1189692E+00 (-0.3264843E-03) number of electron 674.0000009 magnetization 27.4566367 augmentation part 199.9457111 magnetization 21.4302436 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.022543 electrons x Angstroem Tr[quadrupol] -14413.267608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 2.476662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57393E+00 rms(broyden)= 0.57393E+00 rms(prec ) = 0.66594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 5.1007 2.7051 2.1908 1.3767 1.3767 0.6516 0.6516 0.7046 0.7046 0.7083 0.7083 0.4093 0.4093 0.3699 0.1247 0.3134 0.2523 0.2523 0.2356 0.1894 0.1966 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12892844 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402850.73976563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19587187 PAW double counting = 61867.11824159 -60243.02613225 entropy T*S EENTRO = -0.02412412 eigenvalues EBANDS = -2338.88187924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05704569 eV energy without entropy = -410.03292157 energy(sigma->0) = -410.04900432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16736 total energy-change (2. order) : 0.5609500E+00 (-0.2367474E-01) number of electron 674.0000009 magnetization 31.0000529 augmentation part 199.9083621 magnetization 23.4149452 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.194134 electrons x Angstroem Tr[quadrupol] -14413.745299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001103 eV added-field ion interaction 13.798179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48876E+00 rms(broyden)= 0.48874E+00 rms(prec ) = 0.54527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 5.1213 4.9956 2.1677 1.3501 1.3501 0.8492 0.8492 0.6513 0.6513 0.6449 0.6449 0.4042 0.4042 0.1247 0.3406 0.3406 0.2817 0.2665 0.2506 0.2360 0.1894 0.1964 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.44935746 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402860.26658483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88296979 PAW double counting = 61932.40288807 -60308.38878218 entropy T*S EENTRO = -0.02189365 eigenvalues EBANDS = -2340.72586397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49609567 eV energy without entropy = -409.47420201 energy(sigma->0) = -409.48879778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16727 total energy-change (2. order) :-0.4215400E-01 (-0.2903827E-01) number of electron 674.0000009 magnetization 31.1028790 augmentation part 199.9171959 magnetization 21.8004827 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.397068 electrons x Angstroem Tr[quadrupol] -14412.725854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004612 eV added-field ion interaction 22.298378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65675E+00 rms(broyden)= 0.65674E+00 rms(prec ) = 0.83586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 5.5776 5.0816 2.1840 1.3453 1.3453 0.8625 0.8625 0.6506 0.6506 0.6275 0.6275 0.4019 0.4019 0.1247 0.3450 0.3256 0.2638 0.2638 0.2517 0.2363 0.1895 0.1961 0.1694 0.1417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.94604685 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402849.59497885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18361987 PAW double counting = 62004.00746644 -60380.16904943 entropy T*S EENTRO = -0.01145312 eigenvalues EBANDS = -2360.07171508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53824966 eV energy without entropy = -409.52679655 energy(sigma->0) = -409.53443196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) : 0.3253061E+00 (-0.3924095E-03) number of electron 674.0000009 magnetization 27.8866177 augmentation part 199.9140880 magnetization 18.5484459 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.395490 electrons x Angstroem Tr[quadrupol] -14412.587313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004576 eV added-field ion interaction 19.849780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65409E+00 rms(broyden)= 0.65409E+00 rms(prec ) = 0.83116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 5.2830 4.0593 2.1720 1.3850 1.3850 0.8595 0.8595 0.5368 0.6526 0.6526 0.6145 0.6145 0.4031 0.4031 0.3604 0.3604 0.1247 0.3000 0.2703 0.2493 0.2368 0.2197 0.1894 0.1967 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.49748573 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402848.99131049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50931894 PAW double counting = 62005.41467246 -60381.56799928 entropy T*S EENTRO = -0.01111327 eigenvalues EBANDS = -2358.23581127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21294353 eV energy without entropy = -409.20183026 energy(sigma->0) = -409.20923911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16061 total energy-change (2. order) :-0.7717355E+00 (-0.1490761E-01) number of electron 674.0000009 magnetization 24.5686153 augmentation part 199.8433469 magnetization 16.6763726 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.206696 electrons x Angstroem Tr[quadrupol] -14414.156968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 9.140729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58737E+00 rms(broyden)= 0.58737E+00 rms(prec ) = 0.70337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 5.6657 2.3744 2.3744 2.2332 1.4071 1.4071 0.8673 0.8673 0.6518 0.6518 0.5854 0.5854 0.4143 0.4143 0.4064 0.4064 0.3637 0.1247 0.3083 0.2559 0.2456 0.2366 0.1894 0.1966 0.1651 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.79176076 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402877.27346381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63836922 PAW double counting = 61963.77439220 -60339.75496474 entropy T*S EENTRO = -0.02181803 eigenvalues EBANDS = -2319.31076828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98467904 eV energy without entropy = -409.96286101 energy(sigma->0) = -409.97740636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16498 total energy-change (2. order) :-0.1192582E+01 (-0.1590744E-01) number of electron 674.0000009 magnetization 19.5514125 augmentation part 199.7472475 magnetization 13.3289953 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.036526 electrons x Angstroem Tr[quadrupol] -14416.491175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.923083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67722E+00 rms(broyden)= 0.67721E+00 rms(prec ) = 0.81500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 5.8089 2.8065 2.8065 2.2422 1.4100 1.4100 0.8792 0.8792 0.6518 0.6518 0.5832 0.5832 0.4271 0.4271 0.4086 0.4086 0.3639 0.3091 0.1247 0.2563 0.2448 0.2372 0.1969 0.1893 0.1642 0.1687 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57532528 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402920.59269062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61974491 PAW double counting = 61899.02364804 -60274.47790905 entropy T*S EENTRO = -0.02407597 eigenvalues EBANDS = -2270.47311754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17726131 eV energy without entropy = -411.15318534 energy(sigma->0) = -411.16923598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16877 total energy-change (2. order) :-0.5161493E+00 (-0.1882989E-01) number of electron 674.0000009 magnetization 19.1418113 augmentation part 199.3707935 magnetization 14.5818785 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.244645 electrons x Angstroem Tr[quadrupol] -14419.787547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001751 eV added-field ion interaction -10.818955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86951E+00 rms(broyden)= 0.86907E+00 rms(prec ) = 0.10205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 5.8160 2.8509 2.8509 2.2447 1.4093 1.4093 0.8744 0.8744 0.6517 0.6517 0.5843 0.5843 0.4228 0.4228 0.4064 0.4064 0.3640 0.3085 0.1247 0.2564 0.2447 0.2370 0.1893 0.1967 0.1697 0.1646 0.1100 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.83157523 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402976.40506244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30885391 PAW double counting = 61833.96849082 -60208.94282126 entropy T*S EENTRO = -0.00924504 eigenvalues EBANDS = -2201.61701547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69341061 eV energy without entropy = -411.68416557 energy(sigma->0) = -411.69032893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12742 total energy-change (2. order) : 0.1264952E+01 (-0.2343371E-02) number of electron 674.0000009 magnetization 14.4333373 augmentation part 199.6379963 magnetization 10.5289647 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.221587 electrons x Angstroem Tr[quadrupol] -14419.682145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction -7.154733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77215E+00 rms(broyden)= 0.77191E+00 rms(prec ) = 0.94869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 6.1985 3.4862 3.4862 2.1837 1.4032 1.4032 0.8911 0.8911 0.6520 0.6520 0.5906 0.5906 0.4254 0.4254 0.4038 0.4038 0.3721 0.3721 0.3447 0.3080 0.1247 0.2549 0.2454 0.2362 0.1894 0.1965 0.1708 0.1647 0.0955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49611253 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402970.25266772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59722561 PAW double counting = 61824.93294066 -60199.85588586 entropy T*S EENTRO = -0.00574019 eigenvalues EBANDS = -2211.51225752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42845884 eV energy without entropy = -410.42271865 energy(sigma->0) = -410.42654544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16241 total energy-change (2. order) :-0.1014878E+01 (-0.1357058E-01) number of electron 674.0000009 magnetization 14.2408171 augmentation part 199.0573199 magnetization 11.6049978 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.400604 electrons x Angstroem Tr[quadrupol] -14422.302303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004695 eV added-field ion interaction -9.349229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95287E+00 rms(broyden)= 0.95214E+00 rms(prec ) = 0.11222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 6.4821 3.5298 3.5298 2.2457 1.3611 1.3611 0.8860 0.8860 0.6506 0.6506 0.5274 0.5274 0.5660 0.5660 0.4157 0.4157 0.4432 0.3812 0.3812 0.3007 0.1247 0.2587 0.2445 0.2371 0.1895 0.1976 0.1943 0.1668 0.1631 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29835743 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403006.52513428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83807812 PAW double counting = 61798.54672053 -60173.45327720 entropy T*S EENTRO = -0.00112954 eigenvalues EBANDS = -2173.31876540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44333671 eV energy without entropy = -411.44220717 energy(sigma->0) = -411.44296019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15516 total energy-change (2. order) : 0.6593926E+00 (-0.5734287E-02) number of electron 674.0000009 magnetization 8.5394986 augmentation part 199.7011855 magnetization 6.2916245 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.269927 electrons x Angstroem Tr[quadrupol] -14420.434828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002132 eV added-field ion interaction -16.769143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72291E+00 rms(broyden)= 0.72203E+00 rms(prec ) = 0.90471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 8.6373 3.6716 3.6716 2.1662 1.4190 1.4190 0.7889 0.7889 0.8658 0.8658 0.6501 0.6501 0.5880 0.5414 0.5414 0.4575 0.4164 0.4164 0.3807 0.3092 0.1247 0.2760 0.2540 0.2446 0.2353 0.1963 0.1894 0.1866 0.1677 0.1633 0.0880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.88100715 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402972.45491521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40182162 PAW double counting = 61771.53738680 -60146.44330442 entropy T*S EENTRO = 0.00757576 eigenvalues EBANDS = -2199.88532947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78394411 eV energy without entropy = -410.79151987 energy(sigma->0) = -410.78646936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17741 total energy-change (2. order) :-0.1914358E+01 (-0.4921362E-01) number of electron 674.0000009 magnetization 1.3999572 augmentation part 199.7807747 magnetization 0.1911853 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.538552 electrons x Angstroem Tr[quadrupol] -14421.806182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008485 eV added-field ion interaction -20.602765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42657E+00 rms(broyden)= 0.42650E+00 rms(prec ) = 0.45566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 11.8766 3.4216 3.4216 2.1062 1.4599 1.4599 0.8597 0.8597 0.8065 0.8065 0.6476 0.6476 0.6422 0.5447 0.5447 0.4161 0.4161 0.4351 0.4351 0.3200 0.3200 0.1247 0.2847 0.2548 0.2430 0.2360 0.1965 0.1894 0.1801 0.1675 0.1636 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04103128 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402971.26077844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36589207 PAW double counting = 61724.29889591 -60099.68516460 entropy T*S EENTRO = 0.00731809 eigenvalues EBANDS = -2196.63731004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69830209 eV energy without entropy = -412.70562018 energy(sigma->0) = -412.70074145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17703 total energy-change (2. order) :-0.1997206E+01 (-0.4229912E-01) number of electron 674.0000009 magnetization 0.9923915 augmentation part 199.0783855 magnetization 0.6540220 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.883355 electrons x Angstroem Tr[quadrupol] -14423.919925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022828 eV added-field ion interaction -57.513793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86253E+00 rms(broyden)= 0.86090E+00 rms(prec ) = 0.10268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 12.7598 3.1822 3.1822 2.1289 1.4702 1.4702 0.9144 0.9144 0.7980 0.7980 0.6483 0.6483 0.7051 0.5779 0.5779 0.4852 0.4134 0.4134 0.3822 0.3638 0.3090 0.1247 0.2762 0.2521 0.2448 0.2353 0.1965 0.1894 0.1733 0.1733 0.1683 0.1633 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.11566058 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403010.66357592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79662107 PAW double counting = 61674.51863616 -60050.30421665 entropy T*S EENTRO = 0.03384715 eigenvalues EBANDS = -2120.36429438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69550834 eV energy without entropy = -414.72935550 energy(sigma->0) = -414.70679073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15811 total energy-change (2. order) : 0.1137330E+00 (-0.6755021E-02) number of electron 674.0000009 magnetization 6.9119215 augmentation part 199.1038029 magnetization 6.6376832 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.957988 electrons x Angstroem Tr[quadrupol] -14424.005909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026848 eV added-field ion interaction -76.664394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84559E+00 rms(broyden)= 0.84552E+00 rms(prec ) = 0.10014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 12.9297 2.7836 2.7836 2.0018 1.7769 1.7769 1.1232 1.1232 0.7758 0.7758 0.7613 0.7613 0.6512 0.6512 0.5116 0.5116 0.4838 0.4838 0.4168 0.4168 0.3297 0.3297 0.1247 0.2705 0.2705 0.2469 0.2469 0.2343 0.1965 0.1894 0.1750 0.1665 0.1629 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.96103930 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -403021.55846367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15745215 PAW double counting = 61646.68578017 -60022.52152746 entropy T*S EENTRO = 0.03622830 eigenvalues EBANDS = -2090.51409774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58177529 eV energy without entropy = -414.61800360 energy(sigma->0) = -414.59385139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16663 total energy-change (2. order) :-0.1486148E+00 (-0.1524334E-01) number of electron 674.0000009 magnetization 7.8515313 augmentation part 199.1415795 magnetization 7.3899049 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.894117 electrons x Angstroem Tr[quadrupol] -14422.244024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023388 eV added-field ion interaction -79.556114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83889E+00 rms(broyden)= 0.83888E+00 rms(prec ) = 0.10187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 13.5742 3.1942 3.1942 1.8699 1.8699 1.8525 0.9864 0.9864 0.9396 0.9396 0.7775 0.7775 0.6509 0.6509 0.5364 0.5364 0.4303 0.4303 0.4249 0.4249 0.3661 0.3661 0.3037 0.1247 0.2702 0.2531 0.2403 0.2361 0.2097 0.1965 0.1894 0.1750 0.1668 0.1631 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.07278019 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402996.50717283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87482342 PAW double counting = 61719.96039125 -60096.73815539 entropy T*S EENTRO = 0.02668603 eigenvalues EBANDS = -2111.59155637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73039005 eV energy without entropy = -414.75707608 energy(sigma->0) = -414.73928539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16095 total energy-change (2. order) : 0.5818783E+00 (-0.9315135E-02) number of electron 674.0000009 magnetization 4.9226631 augmentation part 199.6068733 magnetization 5.1107279 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.754962 electrons x Angstroem Tr[quadrupol] -14421.634538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016674 eV added-field ion interaction -69.426956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55246E+00 rms(broyden)= 0.55114E+00 rms(prec ) = 0.60733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 14.9466 3.2338 3.2338 1.9023 1.9023 1.7105 1.1331 1.1331 0.8945 0.8945 0.7021 0.7021 0.6192 0.6192 0.5628 0.5628 0.5049 0.5049 0.4130 0.4130 0.3815 0.3815 0.1247 0.2959 0.2959 0.2556 0.2556 0.2489 0.2489 0.2348 0.1965 0.1894 0.1741 0.1664 0.1628 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.20865143 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402962.23780384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67754057 PAW double counting = 61765.01828300 -60142.49515813 entropy T*S EENTRO = 0.01899793 eigenvalues EBANDS = -2154.51083633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14851172 eV energy without entropy = -414.16750965 energy(sigma->0) = -414.15484436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15470 total energy-change (2. order) :-0.7509966E+00 (-0.6674216E-02) number of electron 674.0000009 magnetization 2.4042435 augmentation part 199.9440973 magnetization 2.0355776 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.715479 electrons x Angstroem Tr[quadrupol] -14421.760693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014976 eV added-field ion interaction -65.796107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26453E+00 rms(broyden)= 0.26299E+00 rms(prec ) = 0.30012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 17.6142 3.0317 3.0317 2.1595 2.1595 1.5535 1.1841 1.1841 0.8810 0.8810 0.6872 0.6872 0.6239 0.6239 0.6197 0.6197 0.5659 0.4539 0.4539 0.4188 0.4188 0.3858 0.3405 0.3129 0.1247 0.2575 0.2575 0.2411 0.2351 0.2334 0.2334 0.1894 0.1965 0.1742 0.1665 0.1628 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.84119887 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402943.88221730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73846685 PAW double counting = 61755.84777702 -60133.42449349 entropy T*S EENTRO = 0.00440503 eigenvalues EBANDS = -2176.19645899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89950836 eV energy without entropy = -414.90391339 energy(sigma->0) = -414.90097670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15170 total energy-change (2. order) :-0.6477019E+00 (-0.3657214E-02) number of electron 674.0000009 magnetization 1.4969225 augmentation part 200.1031519 magnetization 1.3142879 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.756152 electrons x Angstroem Tr[quadrupol] -14422.208708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016727 eV added-field ion interaction -67.280356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27876E+00 rms(broyden)= 0.27824E+00 rms(prec ) = 0.30012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 18.8520 3.0278 3.0278 2.2376 2.2376 1.5367 1.2002 1.2002 0.8897 0.8897 0.7029 0.7029 0.6260 0.6260 0.6619 0.6619 0.5950 0.4897 0.4897 0.4163 0.4163 0.3939 0.3939 0.1247 0.3004 0.3004 0.2481 0.2481 0.2489 0.2489 0.2350 0.2415 0.1894 0.1965 0.1741 0.1664 0.1629 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.35519810 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402935.93870517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99117355 PAW double counting = 61760.70868420 -60138.55658381 entropy T*S EENTRO = 0.00426907 eigenvalues EBANDS = -2182.28305980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54721022 eV energy without entropy = -415.55147929 energy(sigma->0) = -415.54863324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13379 total energy-change (2. order) :-0.2363638E+00 (-0.1655826E-02) number of electron 674.0000009 magnetization 0.7313105 augmentation part 200.1121277 magnetization 0.7560556 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.752259 electrons x Angstroem Tr[quadrupol] -14422.402983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016555 eV added-field ion interaction -64.689540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28135E+00 rms(broyden)= 0.28134E+00 rms(prec ) = 0.32319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 19.7002 2.9865 2.9865 2.2836 2.2836 1.4883 1.2542 1.2542 0.8995 0.8995 0.7843 0.7843 0.6551 0.6551 0.6436 0.6436 0.5578 0.5089 0.5089 0.4811 0.4143 0.4143 0.3359 0.3359 0.3241 0.3241 0.1247 0.2537 0.2537 0.2397 0.2397 0.2344 0.2320 0.1965 0.1894 0.1742 0.1664 0.1628 0.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.94618655 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402927.32702151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69000779 PAW double counting = 61767.15552737 -60145.09194057 entropy T*S EENTRO = 0.00244391 eigenvalues EBANDS = -2193.33059117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78357400 eV energy without entropy = -415.78601791 energy(sigma->0) = -415.78438864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) : 0.7061047E-02 (-0.1268350E-02) number of electron 674.0000009 magnetization 0.0484429 augmentation part 200.1248502 magnetization 0.2418536 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.743260 electrons x Angstroem Tr[quadrupol] -14422.422179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016161 eV added-field ion interaction -61.698081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27743E+00 rms(broyden)= 0.27742E+00 rms(prec ) = 0.32849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 20.8415 2.8637 2.8637 2.4246 2.4246 1.3306 1.3306 1.3657 0.9160 0.9160 0.8969 0.8969 0.6577 0.6577 0.6446 0.6446 0.5415 0.5415 0.5435 0.5435 0.4130 0.4130 0.4020 0.4020 0.3165 0.3165 0.1247 0.2549 0.2549 0.2345 0.2345 0.2364 0.2360 0.0884 0.1965 0.1629 0.1665 0.1742 0.1894 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.93803943 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402917.07903773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63764108 PAW double counting = 61774.47490421 -60152.49547346 entropy T*S EENTRO = 0.00180878 eigenvalues EBANDS = -2206.42620891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77651295 eV energy without entropy = -415.77832174 energy(sigma->0) = -415.77711588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12926 total energy-change (2. order) :-0.8341213E-02 (-0.1365045E-02) number of electron 674.0000009 magnetization -0.8347047 augmentation part 200.1438751 magnetization -0.5285742 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.744509 electrons x Angstroem Tr[quadrupol] -14422.400612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016216 eV added-field ion interaction -55.137759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22681E+00 rms(broyden)= 0.22681E+00 rms(prec ) = 0.25975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 22.0766 2.7343 2.7343 2.6081 2.6081 1.4138 1.4138 1.0832 1.0832 1.0787 0.9153 0.9153 0.6612 0.6612 0.6537 0.6537 0.5657 0.5657 0.5482 0.5482 0.5335 0.4150 0.4150 0.3691 0.3691 0.1247 0.3022 0.2824 0.2458 0.2458 0.2504 0.2504 0.2352 0.2352 0.1965 0.1894 0.0884 0.1742 0.1628 0.1664 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.49830688 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402901.28157930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50336770 PAW double counting = 61787.63518069 -60165.85003166 entropy T*S EENTRO = 0.00316001 eigenvalues EBANDS = -2228.46507212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78485417 eV energy without entropy = -415.78801417 energy(sigma->0) = -415.78590750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13155 total energy-change (2. order) :-0.2177878E+00 (-0.1424548E-02) number of electron 674.0000009 magnetization -1.0840560 augmentation part 200.1808225 magnetization -0.6297086 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.705451 electrons x Angstroem Tr[quadrupol] -14421.863092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014559 eV added-field ion interaction -50.140364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19419E+00 rms(broyden)= 0.19419E+00 rms(prec ) = 0.21633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 22.6816 2.7088 2.7088 2.6989 2.6989 1.5120 1.5120 1.1657 1.1657 0.9016 0.9016 1.0112 0.6732 0.6732 0.6578 0.6578 0.6175 0.6175 0.5747 0.5249 0.5249 0.4151 0.4151 0.3945 0.3945 0.1247 0.3113 0.3113 0.2422 0.2422 0.2711 0.2517 0.2517 0.2356 0.2356 0.1965 0.1894 0.0884 0.1742 0.1629 0.1665 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.49735848 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402875.89475320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15114567 PAW double counting = 61795.07321135 -60173.48487620 entropy T*S EENTRO = 0.00478477 eigenvalues EBANDS = -2258.52132644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00264193 eV energy without entropy = -416.00742670 energy(sigma->0) = -416.00423685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) :-0.2005677E+00 (-0.5860667E-03) number of electron 674.0000009 magnetization -0.8715627 augmentation part 200.1949814 magnetization -0.3889165 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.661921 electrons x Angstroem Tr[quadrupol] -14421.398804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012818 eV added-field ion interaction -45.071547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18598E+00 rms(broyden)= 0.18598E+00 rms(prec ) = 0.21531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 22.7884 2.8492 2.8492 2.7417 2.7417 1.5524 1.5524 1.2948 1.2948 0.9063 0.9063 1.0396 0.6602 0.6602 0.6607 0.6607 0.6841 0.6841 0.5226 0.5226 0.5558 0.5558 0.4145 0.4145 0.3780 0.3780 0.1247 0.3149 0.3149 0.2409 0.2409 0.2652 0.2489 0.2489 0.2347 0.2347 0.1965 0.1894 0.0884 0.1742 0.1628 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.56791634 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402858.57090076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88044217 PAW double counting = 61792.82909605 -60171.27611320 entropy T*S EENTRO = 0.00532573 eigenvalues EBANDS = -2280.81078958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20320961 eV energy without entropy = -416.20853534 energy(sigma->0) = -416.20498485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12208 total energy-change (2. order) :-0.1145182E+00 (-0.9254743E-03) number of electron 674.0000009 magnetization -0.0764489 augmentation part 200.2074880 magnetization 0.3291454 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.597548 electrons x Angstroem Tr[quadrupol] -14420.569362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010446 eV added-field ion interaction -37.122550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16114E+00 rms(broyden)= 0.16114E+00 rms(prec ) = 0.19642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 22.5959 3.0583 3.0583 2.7824 2.7824 1.4251 1.4251 1.4325 1.4325 1.1212 0.9144 0.9144 0.7951 0.7951 0.6504 0.6504 0.6548 0.6548 0.6014 0.6014 0.5304 0.5304 0.4145 0.4145 0.4288 0.3719 0.3719 0.1247 0.3047 0.3047 0.2423 0.2423 0.2627 0.2495 0.2495 0.2346 0.2346 0.1965 0.1894 0.0884 0.1742 0.1629 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.51928534 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402834.18535846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65744834 PAW double counting = 61791.57170911 -60170.07385799 entropy T*S EENTRO = 0.00412070 eigenvalues EBANDS = -2312.98288849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31772781 eV energy without entropy = -416.32184851 energy(sigma->0) = -416.31910137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12890 total energy-change (2. order) :-0.1101617E+00 (-0.1394328E-02) number of electron 674.0000009 magnetization 0.3258985 augmentation part 200.2144807 magnetization 0.5179687 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.520726 electrons x Angstroem Tr[quadrupol] -14419.447905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007933 eV added-field ion interaction -26.135419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10824E+00 rms(broyden)= 0.10824E+00 rms(prec ) = 0.13745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 22.2950 3.1790 2.6462 2.6462 2.5827 1.5872 1.5872 0.9271 0.9271 0.8511 0.8511 0.6369 0.6369 0.6839 0.6839 0.5445 0.5445 0.5959 0.5095 0.5095 0.4522 0.0962 0.0962 0.3725 0.3350 0.2684 0.2684 0.3093 0.2890 0.2890 0.1613 0.1755 0.1671 0.1660 0.1898 0.1963 0.2608 0.2456 0.2355 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.50892967 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402804.44091162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40529310 PAW double counting = 61797.95162200 -60176.56980717 entropy T*S EENTRO = 0.00118979 eigenvalues EBANDS = -2353.45601894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42788953 eV energy without entropy = -416.42907931 energy(sigma->0) = -416.42828612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.1127041E+00 (-0.5665490E-03) number of electron 674.0000009 magnetization 0.3835224 augmentation part 200.2054813 magnetization 0.4485203 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.508647 electrons x Angstroem Tr[quadrupol] -14418.885391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007569 eV added-field ion interaction -24.011574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84004E-01 rms(broyden)= 0.84003E-01 rms(prec ) = 0.10765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 22.3778 3.2753 2.6661 2.6661 2.6653 1.7246 1.7246 0.9019 0.9019 0.8629 0.8629 0.6375 0.6375 0.7131 0.7131 0.6092 0.6092 0.6467 0.5392 0.5392 0.4442 0.4442 0.0952 0.0952 0.3546 0.2566 0.2566 0.3183 0.3031 0.3031 0.2874 0.2599 0.2424 0.2347 0.2347 0.1963 0.1897 0.1611 0.1741 0.1660 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.63313815 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402793.55273443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22796727 PAW double counting = 61794.75442248 -60173.35529837 entropy T*S EENTRO = 0.00041996 eigenvalues EBANDS = -2366.42032231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54059360 eV energy without entropy = -416.54101356 energy(sigma->0) = -416.54073358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.9280732E-01 (-0.4744123E-03) number of electron 674.0000009 magnetization 0.0666799 augmentation part 200.2069309 magnetization 0.0936859 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.506439 electrons x Angstroem Tr[quadrupol] -14418.411621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007503 eV added-field ion interaction -23.907326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67406E-01 rms(broyden)= 0.67405E-01 rms(prec ) = 0.87832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 22.6479 3.5395 2.6710 2.6710 2.9383 1.7392 1.7392 0.9180 0.9180 0.9512 0.9512 0.6353 0.6353 0.8224 0.8224 0.6521 0.6521 0.6402 0.5589 0.5589 0.4943 0.4943 0.0952 0.0952 0.3769 0.3459 0.2582 0.2582 0.3002 0.2968 0.2968 0.2777 0.2594 0.2430 0.2344 0.2344 0.1963 0.1897 0.1612 0.1744 0.1669 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73745248 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402785.33500622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08170558 PAW double counting = 61791.37467329 -60169.97926765 entropy T*S EENTRO = 0.00041362 eigenvalues EBANDS = -2374.68518567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63340092 eV energy without entropy = -416.63381455 energy(sigma->0) = -416.63353880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.7461789E-01 (-0.6993006E-03) number of electron 674.0000009 magnetization -0.1712035 augmentation part 200.2097493 magnetization -0.0976900 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.504211 electrons x Angstroem Tr[quadrupol] -14418.122346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007437 eV added-field ion interaction -19.289048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55927E-01 rms(broyden)= 0.55926E-01 rms(prec ) = 0.71583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 22.7999 4.0079 2.7154 2.7154 2.9914 1.6659 1.6659 0.8959 0.8959 0.9669 0.9669 1.0019 1.0019 0.6329 0.6329 0.6803 0.6803 0.5545 0.5545 0.5183 0.5183 0.5277 0.0951 0.0951 0.4019 0.3602 0.2627 0.2627 0.3320 0.3087 0.2882 0.2882 0.1612 0.1744 0.1669 0.1661 0.1898 0.1963 0.2680 0.2551 0.2345 0.2345 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.35579598 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402776.31420170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96859082 PAW double counting = 61789.19524169 -60167.79090885 entropy T*S EENTRO = 0.00066514 eigenvalues EBANDS = -2388.29501554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70801881 eV energy without entropy = -416.70868395 energy(sigma->0) = -416.70824052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.4351277E-01 (-0.2823582E-03) number of electron 674.0000009 magnetization -0.4669161 augmentation part 200.2077785 magnetization -0.3540432 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.499572 electrons x Angstroem Tr[quadrupol] -14417.956558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007301 eV added-field ion interaction -14.639977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44702E-01 rms(broyden)= 0.44701E-01 rms(prec ) = 0.51960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 23.1375 4.7016 2.7058 2.7058 2.9451 1.8067 1.6134 1.6134 0.9098 0.9098 1.0042 0.9134 0.9134 0.6398 0.6398 0.7068 0.7068 0.5748 0.5748 0.5524 0.5524 0.4979 0.4979 0.0955 0.0955 0.3918 0.3468 0.2578 0.2578 0.3093 0.2933 0.2933 0.2971 0.1610 0.1669 0.1660 0.1734 0.1897 0.1963 0.2607 0.2519 0.2344 0.2344 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00500318 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.13136272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91537089 PAW double counting = 61793.94448481 -60172.54679889 entropy T*S EENTRO = 0.00067511 eigenvalues EBANDS = -2399.11071760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75153157 eV energy without entropy = -416.75220668 energy(sigma->0) = -416.75175661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.6816740E-01 (-0.2723794E-03) number of electron 674.0000009 magnetization -0.8033086 augmentation part 200.2067467 magnetization -0.6407127 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.491907 electrons x Angstroem Tr[quadrupol] -14417.705786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007079 eV added-field ion interaction -11.480043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45363E-01 rms(broyden)= 0.45362E-01 rms(prec ) = 0.50372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 16.7068 4.1294 2.6354 2.6354 2.6605 1.8789 1.3616 1.3616 0.7537 0.7537 0.8742 0.8742 0.7240 0.7240 0.5746 0.5746 0.5948 0.5948 0.5631 0.4257 0.4006 0.4006 0.0751 0.0829 0.3546 0.3202 0.3082 0.2947 0.1672 0.1672 0.1686 0.1658 0.1970 0.2211 0.2211 0.2667 0.2272 0.2336 0.2514 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.16515972 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402763.68148994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83907943 PAW double counting = 61799.80645281 -60178.42878293 entropy T*S EENTRO = 0.00083484 eigenvalues EBANDS = -2408.69276654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81969897 eV energy without entropy = -416.82053381 energy(sigma->0) = -416.81997725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.2885031E-01 (-0.1046410E-03) number of electron 674.0000009 magnetization -0.9034709 augmentation part 200.2016017 magnetization -0.6828213 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.500550 electrons x Angstroem Tr[quadrupol] -14417.767087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007330 eV added-field ion interaction -10.188291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49138E-01 rms(broyden)= 0.49138E-01 rms(prec ) = 0.51435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 18.0055 4.5127 2.5560 2.5560 2.6734 1.8155 1.3442 1.3442 0.9850 0.9850 0.7308 0.7308 0.7236 0.7236 0.6196 0.6196 0.6231 0.6231 0.5474 0.5474 0.0742 0.0865 0.4020 0.4020 0.3788 0.3595 0.3130 0.3001 0.1648 0.1648 0.1693 0.1655 0.2909 0.2103 0.2103 0.1967 0.2684 0.2335 0.2335 0.2511 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45666092 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402764.10949262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81076593 PAW double counting = 61800.04156599 -60178.64248016 entropy T*S EENTRO = 0.00122050 eigenvalues EBANDS = -2409.57860350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84854928 eV energy without entropy = -416.84976979 energy(sigma->0) = -416.84895612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.3468751E-01 (-0.9423215E-04) number of electron 674.0000009 magnetization -0.7690379 augmentation part 200.2010779 magnetization -0.5344012 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.520864 electrons x Angstroem Tr[quadrupol] -14416.351497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007937 eV added-field ion interaction -35.466648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51274E-01 rms(broyden)= 0.51273E-01 rms(prec ) = 0.55183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 18.0719 4.6733 2.5157 2.5157 2.6633 1.9172 1.3740 1.3740 0.7643 0.7643 0.9127 0.9127 0.7929 0.7929 0.6411 0.6411 0.6936 0.6936 0.5518 0.5518 0.4820 0.0683 0.0899 0.3932 0.3932 0.3551 0.1639 0.1639 0.1684 0.1655 0.3118 0.3000 0.2927 0.2927 0.2066 0.2066 0.1967 0.2698 0.2516 0.2345 0.2345 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.17769677 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402762.38643270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77004904 PAW double counting = 61800.27942426 -60178.87818109 entropy T*S EENTRO = 0.00117286 eigenvalues EBANDS = -2386.01877957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88323679 eV energy without entropy = -416.88440965 energy(sigma->0) = -416.88362774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10689 total energy-change (2. order) :-0.3553331E-01 (-0.4893604E-04) number of electron 674.0000009 magnetization -0.5911711 augmentation part 200.1957499 magnetization -0.3897722 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.531974 electrons x Angstroem Tr[quadrupol] -14415.640156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008279 eV added-field ion interaction -48.920839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42772E-01 rms(broyden)= 0.42772E-01 rms(prec ) = 0.47185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 18.0114 5.0398 2.6473 2.6473 2.7078 2.0769 1.4926 1.4926 1.2238 1.2238 0.6740 0.6740 0.8147 0.6316 0.6316 0.7249 0.7249 0.6317 0.6317 0.5703 0.5703 0.4476 0.0686 0.0866 0.3833 0.3833 0.3552 0.1655 0.1655 0.1682 0.1657 0.3167 0.3076 0.2986 0.1969 0.2179 0.2179 0.2220 0.2744 0.2622 0.2323 0.2501 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.72316302 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402762.73169066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73662268 PAW double counting = 61802.42719379 -60181.02225050 entropy T*S EENTRO = 0.00087106 eigenvalues EBANDS = -2372.22449314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91877011 eV energy without entropy = -416.91964117 energy(sigma->0) = -416.91906046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.4198367E-01 (-0.5943464E-04) number of electron 674.0000009 magnetization -0.4354635 augmentation part 200.1899367 magnetization -0.2805655 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.537766 electrons x Angstroem Tr[quadrupol] -14415.377553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008460 eV added-field ion interaction -54.266858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29142E-01 rms(broyden)= 0.29142E-01 rms(prec ) = 0.29512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 17.9004 5.7346 2.7394 2.7394 2.6609 2.2533 1.7281 1.2417 1.2417 1.1852 0.7456 0.7456 0.9384 0.6167 0.6167 0.7050 0.7050 0.6939 0.6939 0.5509 0.5509 0.0565 0.4425 0.4425 0.0766 0.3893 0.3893 0.3552 0.3105 0.3105 0.1723 0.1653 0.1653 0.1662 0.2907 0.1970 0.2253 0.2253 0.2173 0.2713 0.2622 0.2336 0.2490 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.37696371 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402764.16979271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69546102 PAW double counting = 61803.36517757 -60181.95363927 entropy T*S EENTRO = 0.00059629 eigenvalues EBANDS = -2365.44733402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96075377 eV energy without entropy = -416.96135007 energy(sigma->0) = -416.96095254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.3904936E-01 (-0.6750549E-04) number of electron 674.0000009 magnetization -0.1503266 augmentation part 200.1874536 magnetization -0.0392441 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.546944 electrons x Angstroem Tr[quadrupol] -14415.223078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008752 eV added-field ion interaction -56.824966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21670E-01 rms(broyden)= 0.21669E-01 rms(prec ) = 0.21953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 13.3590 6.7083 2.4608 2.4608 2.5546 1.9393 1.7114 1.1813 1.1813 0.8437 0.8437 0.7597 0.7597 0.5804 0.5804 0.7095 0.7095 0.6362 0.5012 0.5012 0.0616 0.0730 0.4253 0.4253 0.3511 0.1617 0.1692 0.1650 0.1659 0.3199 0.3042 0.2877 0.2062 0.2261 0.2261 0.2660 0.2583 0.2479 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.81856394 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402765.23615653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65179732 PAW double counting = 61801.42883966 -60180.01185973 entropy T*S EENTRO = 0.00033511 eigenvalues EBANDS = -2361.82313656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99980314 eV energy without entropy = -417.00013825 energy(sigma->0) = -416.99991484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.3704062E-01 (-0.1034666E-03) number of electron 674.0000009 magnetization 0.0194835 augmentation part 200.1849135 magnetization 0.0594414 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.556100 electrons x Angstroem Tr[quadrupol] -14415.297051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009047 eV added-field ion interaction -54.457867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15309E-01 rms(broyden)= 0.15307E-01 rms(prec ) = 0.18610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 12.9516 8.8333 2.4066 2.4066 2.5577 2.0195 2.0195 1.2387 1.2387 0.8434 0.8434 0.8028 0.8028 0.7436 0.7436 0.5649 0.5649 0.5770 0.5770 0.5657 0.0573 0.0759 0.4331 0.4331 0.3819 0.3528 0.1617 0.1688 0.1656 0.1650 0.3049 0.3025 0.2061 0.2798 0.2259 0.2259 0.2640 0.2513 0.2467 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.18536776 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402766.24942216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61007381 PAW double counting = 61799.50914228 -60178.09306121 entropy T*S EENTRO = 0.00010313 eigenvalues EBANDS = -2363.17086101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03684376 eV energy without entropy = -417.03694689 energy(sigma->0) = -417.03687814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) :-0.2569989E-01 (-0.7745992E-04) number of electron 674.0000009 magnetization 0.1026018 augmentation part 200.1811315 magnetization 0.0991038 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.561056 electrons x Angstroem Tr[quadrupol] -14415.515837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009209 eV added-field ion interaction -49.921247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12054E-01 rms(broyden)= 0.12052E-01 rms(prec ) = 0.14812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 11.4492 11.4492 2.3848 2.3848 2.5563 2.1298 2.1298 1.3243 1.3243 0.8206 0.8206 0.8452 0.8452 0.7936 0.7936 0.5650 0.5650 0.5884 0.5884 0.5438 0.0470 0.4636 0.4266 0.4266 0.0786 0.3542 0.3333 0.1617 0.1686 0.1660 0.1645 0.3024 0.3024 0.2056 0.2259 0.2259 0.2750 0.2641 0.2496 0.2447 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.72182502 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402767.47794521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58738026 PAW double counting = 61800.13103090 -60178.71547622 entropy T*S EENTRO = 0.00015246 eigenvalues EBANDS = -2366.48132450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06254365 eV energy without entropy = -417.06269610 energy(sigma->0) = -417.06259446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.8391367E-02 (-0.2657794E-04) number of electron 674.0000009 magnetization 0.1178419 augmentation part 200.1798563 magnetization 0.0930737 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.565619 electrons x Angstroem Tr[quadrupol] -14415.707016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009359 eV added-field ion interaction -46.952082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12155E-01 rms(broyden)= 0.12154E-01 rms(prec ) = 0.14471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 11.9421 11.9421 2.4266 2.4266 2.5563 2.2769 2.2769 1.3492 1.3492 0.8122 0.8122 0.8881 0.8881 0.8362 0.8362 0.5887 0.5887 0.5999 0.5999 0.6099 0.0473 0.5257 0.0775 0.4296 0.4296 0.3835 0.3474 0.1618 0.1686 0.1657 0.1644 0.2031 0.3071 0.3019 0.2923 0.2262 0.2262 0.2633 0.2739 0.2474 0.2446 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.69084020 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402768.81188119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58195102 PAW double counting = 61800.01630900 -60178.60084675 entropy T*S EENTRO = 0.00018377 eigenvalues EBANDS = -2368.11930471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07093501 eV energy without entropy = -417.07111878 energy(sigma->0) = -417.07099627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9977 total energy-change (2. order) :-0.4028030E-02 (-0.1706845E-04) number of electron 674.0000009 magnetization 0.1108824 augmentation part 200.1806480 magnetization 0.0792417 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.569249 electrons x Angstroem Tr[quadrupol] -14415.813634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009480 eV added-field ion interaction -45.554996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12275E-01 rms(broyden)= 0.12275E-01 rms(prec ) = 0.15655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 12.2061 12.2061 2.4193 2.4193 2.5868 2.2834 2.2834 1.3774 1.3774 1.1387 1.1387 0.8302 0.8302 0.7611 0.7611 0.6724 0.6724 0.5669 0.5669 0.5955 0.5413 0.5047 0.4420 0.4420 0.0648 0.0673 0.3620 0.3563 0.1607 0.1681 0.1655 0.1645 0.3076 0.3021 0.2021 0.2186 0.2186 0.2749 0.2749 0.2642 0.2401 0.2401 0.2482 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.08780586 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402769.55434030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58022075 PAW double counting = 61799.23403350 -60177.81689003 entropy T*S EENTRO = 0.00018811 eigenvalues EBANDS = -2368.77779457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07496304 eV energy without entropy = -417.07515115 energy(sigma->0) = -417.07502575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9081 total energy-change (2. order) :-0.2504112E-02 (-0.8352661E-05) number of electron 674.0000009 magnetization 0.0769290 augmentation part 200.1817047 magnetization 0.0463157 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.572427 electrons x Angstroem Tr[quadrupol] -14415.943033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009586 eV added-field ion interaction -44.101407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10286E-01 rms(broyden)= 0.10285E-01 rms(prec ) = 0.12816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 9.0426 9.0426 2.7623 2.7623 1.8603 1.8603 1.0697 1.0697 1.3096 1.3096 0.9499 0.7077 0.7077 0.7626 0.7626 0.6339 0.6339 0.5827 0.4779 0.4779 0.4825 0.0641 0.0641 0.4010 0.4010 0.3455 0.1601 0.1601 0.1659 0.1983 0.1983 0.3059 0.2992 0.2744 0.2614 0.2324 0.2324 0.2536 0.2432 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.54128862 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.47671238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58081089 PAW double counting = 61798.58227020 -60177.16394182 entropy T*S EENTRO = 0.00018496 eigenvalues EBANDS = -2369.31318128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07746716 eV energy without entropy = -417.07765212 energy(sigma->0) = -417.07752881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8161 total energy-change (2. order) :-0.5027919E-03 (-0.4580965E-05) number of electron 674.0000009 magnetization 0.0491356 augmentation part 200.1829567 magnetization 0.0271091 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.571298 electrons x Angstroem Tr[quadrupol] -14415.969316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009548 eV added-field ion interaction -44.014411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70407E-02 rms(broyden)= 0.70401E-02 rms(prec ) = 0.80203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 9.0319 9.0319 2.9587 2.6738 1.9666 1.9666 1.0376 1.0376 1.2776 1.2776 0.7776 0.7776 0.9493 0.7884 0.7884 0.6392 0.6392 0.5873 0.5390 0.5390 0.5021 0.0640 0.0640 0.3909 0.3909 0.3577 0.1592 0.1592 0.1659 0.1971 0.1971 0.2994 0.3103 0.3078 0.2744 0.2286 0.2320 0.2573 0.2518 0.2420 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.62832231 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.63368833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58352181 PAW double counting = 61798.67131342 -60177.25212250 entropy T*S EENTRO = 0.00017274 eigenvalues EBANDS = -2369.24730304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07796995 eV energy without entropy = -417.07814269 energy(sigma->0) = -417.07802753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7687 total energy-change (2. order) :-0.8494248E-03 (-0.3479866E-05) number of electron 674.0000009 magnetization 0.0367653 augmentation part 200.1840528 magnetization 0.0214485 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.572468 electrons x Angstroem Tr[quadrupol] -14415.990907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009587 eV added-field ion interaction -44.104597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55571E-02 rms(broyden)= 0.55567E-02 rms(prec ) = 0.65312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 8.9831 8.9831 2.9696 2.6641 2.0138 2.0138 1.0180 1.0180 1.2165 1.2165 0.8789 0.8789 0.8828 0.8828 0.8696 0.6514 0.6514 0.5930 0.5930 0.5956 0.4958 0.0633 0.0633 0.3987 0.3900 0.3900 0.3527 0.1586 0.1586 0.1659 0.1975 0.1975 0.3066 0.2994 0.2153 0.2748 0.2289 0.2319 0.2606 0.2606 0.2519 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.53809753 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.94329586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58421303 PAW double counting = 61798.42965945 -60177.01044185 entropy T*S EENTRO = 0.00014600 eigenvalues EBANDS = -2368.84901132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07881937 eV energy without entropy = -417.07896537 energy(sigma->0) = -417.07886804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6928 total energy-change (2. order) :-0.9049159E-03 (-0.1731209E-05) number of electron 674.0000009 magnetization 0.0323063 augmentation part 200.1848717 magnetization 0.0205910 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.573269 electrons x Angstroem Tr[quadrupol] -14416.007148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009614 eV added-field ion interaction -44.166297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47158E-02 rms(broyden)= 0.47156E-02 rms(prec ) = 0.54950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 8.9802 8.9802 2.9966 2.6623 2.1376 2.1376 1.6167 1.0432 1.0432 1.1519 1.1519 1.0385 0.7956 0.7956 0.6843 0.6843 0.6847 0.6228 0.6228 0.6266 0.0633 0.0633 0.5015 0.4502 0.3858 0.3858 0.3901 0.3421 0.1578 0.1578 0.1658 0.1727 0.1973 0.1973 0.3072 0.2989 0.2748 0.2302 0.2317 0.2561 0.2561 0.2514 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.47637058 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402771.16731845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58406716 PAW double counting = 61798.23583849 -60176.81679217 entropy T*S EENTRO = 0.00015062 eigenvalues EBANDS = -2368.56385418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07972429 eV energy without entropy = -417.07987491 energy(sigma->0) = -417.07977450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7292 total energy-change (2. order) :-0.1203870E-02 (-0.2165505E-05) number of electron 674.0000009 magnetization 0.0469289 augmentation part 200.1857446 magnetization 0.0368487 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.574066 electrons x Angstroem Tr[quadrupol] -14416.015466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009641 eV added-field ion interaction -44.227674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40653E-02 rms(broyden)= 0.40651E-02 rms(prec ) = 0.47401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 9.5469 9.5469 3.0145 2.6963 2.2291 2.2291 1.7762 1.0681 1.0681 1.1447 1.1447 1.0055 0.7911 0.7911 0.8709 0.6720 0.6720 0.6180 0.6180 0.6278 0.5501 0.4923 0.4923 0.0630 0.0630 0.3908 0.3908 0.3503 0.1605 0.1605 0.1658 0.1677 0.1995 0.1995 0.3204 0.3021 0.2987 0.2737 0.2311 0.2337 0.2448 0.2540 0.2540 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41496610 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402771.26807365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58307565 PAW double counting = 61798.06234071 -60176.64394610 entropy T*S EENTRO = 0.00015231 eigenvalues EBANDS = -2368.40125683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08092816 eV energy without entropy = -417.08108047 energy(sigma->0) = -417.08097893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7088 total energy-change (2. order) :-0.8502904E-03 (-0.1654846E-05) number of electron 674.0000009 magnetization 0.0179136 augmentation part 200.1860243 magnetization 0.0054167 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.573399 electrons x Angstroem Tr[quadrupol] -14416.011185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009619 eV added-field ion interaction -44.176267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39540E-02 rms(broyden)= 0.39537E-02 rms(prec ) = 0.43283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 9.2147 6.3838 2.8091 2.8091 1.9260 1.9260 1.9775 1.1226 1.1226 0.9013 0.9013 0.9893 0.7525 0.7525 0.6695 0.6695 0.6696 0.5845 0.4662 0.4662 0.0553 0.0553 0.4698 0.3961 0.3662 0.3323 0.1568 0.1659 0.1659 0.1964 0.1964 0.3028 0.2928 0.2211 0.2744 0.2647 0.2350 0.2533 0.2424 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46639632 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402771.17445484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58319511 PAW double counting = 61798.32760609 -60176.90955391 entropy T*S EENTRO = 0.00015273 eigenvalues EBANDS = -2368.54693361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08177845 eV energy without entropy = -417.08193118 energy(sigma->0) = -417.08182936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7043 total energy-change (2. order) :-0.3546698E-03 (-0.1788932E-05) number of electron 674.0000009 magnetization 0.0138135 augmentation part 200.1867761 magnetization 0.0079909 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.573801 electrons x Angstroem Tr[quadrupol] -14415.931349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009632 eV added-field ion interaction -45.919267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26784E-02 rms(broyden)= 0.26779E-02 rms(prec ) = 0.31249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 9.2748 6.6412 3.0118 3.0118 1.9687 1.9687 1.9753 1.1402 1.1402 1.0538 0.9077 0.9077 0.7620 0.7620 0.6808 0.6808 0.6338 0.6129 0.0484 0.0612 0.4631 0.4631 0.4727 0.3975 0.3597 0.3597 0.1565 0.1658 0.1658 0.1958 0.1958 0.3212 0.2103 0.3042 0.2306 0.2860 0.2765 0.2659 0.2525 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.72338262 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402771.11971105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58293187 PAW double counting = 61798.10351731 -60176.68484001 entropy T*S EENTRO = 0.00014740 eigenvalues EBANDS = -2366.85937491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08213312 eV energy without entropy = -417.08228052 energy(sigma->0) = -417.08218225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5805 total energy-change (2. order) :-0.2258480E-03 (-0.5204684E-06) number of electron 674.0000009 magnetization 0.0070977 augmentation part 200.1869795 magnetization 0.0023206 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.573779 electrons x Angstroem Tr[quadrupol] -14415.930830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009631 eV added-field ion interaction -45.917480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22699E-02 rms(broyden)= 0.22696E-02 rms(prec ) = 0.26568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 9.2771 6.9087 3.3757 2.8259 1.9894 1.9894 1.9925 1.2924 1.1074 1.1074 0.9096 0.9096 0.8025 0.8025 0.6725 0.6725 0.6764 0.6025 0.6025 0.4636 0.4636 0.0512 0.0574 0.4490 0.3982 0.3651 0.3343 0.1573 0.1657 0.1657 0.1797 0.1956 0.1956 0.3054 0.2964 0.2228 0.2778 0.2357 0.2710 0.2455 0.2522 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.72517051 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402771.06703167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58271603 PAW double counting = 61798.06907685 -60176.65040928 entropy T*S EENTRO = 0.00014750 eigenvalues EBANDS = -2366.91384255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08235897 eV energy without entropy = -417.08250646 energy(sigma->0) = -417.08240813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6395 total energy-change (2. order) :-0.5616018E-04 (-0.5193800E-06) number of electron 674.0000009 magnetization 0.0055367 augmentation part 200.1873387 magnetization 0.0022591 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.571966 electrons x Angstroem Tr[quadrupol] -14416.966817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009571 eV added-field ion interaction -25.294129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21030E-02 rms(broyden)= 0.21026E-02 rms(prec ) = 0.24817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 9.4446 6.8976 3.5967 2.9012 2.0004 2.0004 2.0370 1.4707 1.1363 1.1363 0.9270 0.9270 0.7847 0.7847 0.7368 0.7368 0.6862 0.6051 0.6051 0.0412 0.0594 0.4999 0.4531 0.4531 0.4481 0.3900 0.3643 0.3331 0.1606 0.1657 0.1657 0.1752 0.2073 0.2073 0.2963 0.3050 0.2165 0.2751 0.2703 0.2372 0.2372 0.2524 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.34858201 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.88600706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58257968 PAW double counting = 61798.09039515 -60176.67204368 entropy T*S EENTRO = 0.00015227 eigenvalues EBANDS = -2387.71788714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08241513 eV energy without entropy = -417.08256740 energy(sigma->0) = -417.08246588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4756 total energy-change (2. order) : 0.2368515E-04 (-0.2486062E-06) number of electron 674.0000009 magnetization 0.0048610 augmentation part 200.1874575 magnetization 0.0020295 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.572092 electrons x Angstroem Tr[quadrupol] -14417.393790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009575 eV added-field ion interaction -16.765170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16760E-02 rms(broyden)= 0.16756E-02 rms(prec ) = 0.19091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 9.6637 6.8001 3.8487 2.9074 2.2628 1.9137 1.9137 1.8258 1.1179 1.1179 0.9158 0.9158 0.8625 0.8625 0.8869 0.6563 0.6563 0.6278 0.6278 0.6002 0.0266 0.4615 0.4615 0.0670 0.4466 0.4104 0.3715 0.3623 0.3330 0.1603 0.1655 0.1655 0.1743 0.2035 0.2035 0.3017 0.2956 0.2142 0.2753 0.2703 0.2376 0.2376 0.2518 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.87753644 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.72508683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58250968 PAW double counting = 61798.09689237 -60176.67875792 entropy T*S EENTRO = 0.00014769 eigenvalues EBANDS = -2396.40744651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08239144 eV energy without entropy = -417.08253913 energy(sigma->0) = -417.08244067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5236 total energy-change (2. order) :-0.2255784E-04 (-0.2273463E-06) number of electron 674.0000009 magnetization -0.0044187 augmentation part 200.1875469 magnetization -0.0068553 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.572859 electrons x Angstroem Tr[quadrupol] -14417.565130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009600 eV added-field ion interaction -13.369271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18305E-02 rms(broyden)= 0.18301E-02 rms(prec ) = 0.24016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 9.3362 3.8015 2.9147 2.3780 2.3780 1.6481 1.6481 1.2426 1.1188 1.1188 0.9111 0.8148 0.7870 0.7870 0.6969 0.6969 0.0128 0.6162 0.5378 0.5378 0.0796 0.4819 0.4259 0.3983 0.1580 0.1812 0.1714 0.1656 0.1669 0.3577 0.3577 0.3044 0.3044 0.2999 0.2306 0.2763 0.2637 0.2544 0.2444 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.27341032 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.63497572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58275447 PAW double counting = 61798.12309116 -60176.70514067 entropy T*S EENTRO = 0.00014193 eigenvalues EBANDS = -2399.89350914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08241400 eV energy without entropy = -417.08255593 energy(sigma->0) = -417.08246131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6036 total energy-change (2. order) : 0.6284731E-04 (-0.3841174E-06) number of electron 674.0000009 magnetization -0.0041040 augmentation part 200.1879877 magnetization -0.0042654 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.573250 electrons x Angstroem Tr[quadrupol] -14417.391052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009614 eV added-field ion interaction -16.799121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17914E-02 rms(broyden)= 0.17910E-02 rms(prec ) = 0.25154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 9.9565 3.7742 2.8988 2.4803 2.4803 1.6488 1.6488 1.2349 1.1294 1.1294 0.9485 0.7985 0.7985 0.8230 0.7590 0.0115 0.6879 0.6162 0.5684 0.5684 0.5130 0.0910 0.4250 0.4250 0.1419 0.3760 0.1812 0.1657 0.1662 0.1730 0.3569 0.3308 0.3039 0.3039 0.2978 0.2256 0.2767 0.2655 0.2519 0.2452 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84354731 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.49935842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58289086 PAW double counting = 61798.05647605 -60176.63889656 entropy T*S EENTRO = 0.00014187 eigenvalues EBANDS = -2396.59896591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08235115 eV energy without entropy = -417.08249302 energy(sigma->0) = -417.08239844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.5435723E-04 (-0.3245902E-07) number of electron 674.0000009 magnetization -0.0051343 augmentation part 200.1880332 magnetization -0.0052358 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.572976 electrons x Angstroem Tr[quadrupol] -14417.305365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009604 eV added-field ion interaction -18.500614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13061E-02 rms(broyden)= 0.13056E-02 rms(prec ) = 0.17172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 9.9597 4.1574 2.9279 2.4909 2.6426 1.6608 1.6608 1.3029 1.1032 1.1032 1.0764 1.0127 0.8349 0.8349 0.7587 0.0128 0.6924 0.5847 0.5847 0.5986 0.5500 0.0965 0.4321 0.4321 0.1418 0.1660 0.1660 0.1766 0.1778 0.3783 0.2016 0.3559 0.3381 0.3218 0.2425 0.2465 0.2519 0.2608 0.2934 0.2934 0.2769 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.14206352 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.49816333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58295971 PAW double counting = 61798.05432142 -60176.63675191 entropy T*S EENTRO = 0.00014395 eigenvalues EBANDS = -2394.89879252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08240551 eV energy without entropy = -417.08254946 energy(sigma->0) = -417.08245349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4172 total energy-change (2. order) :-0.1635697E-04 (-0.9512014E-07) number of electron 674.0000009 magnetization -0.0057951 augmentation part 200.1882031 magnetization -0.0054627 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.572773 electrons x Angstroem Tr[quadrupol] -14417.216645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009598 eV added-field ion interaction -20.203018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89345E-03 rms(broyden)= 0.89271E-03 rms(prec ) = 0.10514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 10.0176 4.2914 3.1336 2.6414 2.6414 1.7962 1.7962 1.3385 1.1597 1.1597 0.9666 0.9666 0.8668 0.8668 0.8155 0.0101 0.6800 0.6800 0.6001 0.6001 0.5430 0.1047 0.4483 0.4278 0.4278 0.1422 0.1660 0.1660 0.1746 0.1786 0.1844 0.3753 0.3535 0.3365 0.3126 0.3126 0.2961 0.2767 0.2726 0.2383 0.2523 0.2523 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.43966586 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.39576710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58309738 PAW double counting = 61798.06547347 -60176.64809293 entropy T*S EENTRO = 0.00014658 eigenvalues EBANDS = -2393.29875878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08242187 eV energy without entropy = -417.08256845 energy(sigma->0) = -417.08247073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.2200787E-04 (-0.8690982E-07) number of electron 674.0000009 magnetization -0.0049558 augmentation part 200.1883216 magnetization -0.0043882 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.572523 electrons x Angstroem Tr[quadrupol] -14417.040729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009589 eV added-field ion interaction -23.610554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75607E-03 rms(broyden)= 0.75521E-03 rms(prec ) = 0.85367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 10.0314 4.6386 3.1963 2.6464 2.6464 1.7767 1.7767 1.3942 1.1931 1.1931 1.0543 1.0543 0.9329 0.8371 0.8371 0.7041 0.7041 0.6017 0.6017 0.0107 0.5466 0.4615 0.4615 0.1089 0.4331 0.4000 0.1653 0.1653 0.1652 0.1825 0.1734 0.1734 0.3703 0.3404 0.3404 0.3164 0.3164 0.2939 0.2317 0.2767 0.2642 0.2446 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.03213788 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.29743542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58317952 PAW double counting = 61798.07431322 -60176.65710050 entropy T*S EENTRO = 0.00014757 eigenvalues EBANDS = -2389.98949978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08244387 eV energy without entropy = -417.08259144 energy(sigma->0) = -417.08249306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3856 total energy-change (2. order) :-0.6391857E-04 (-0.7906188E-07) number of electron 674.0000009 magnetization -0.0033851 augmentation part 200.1884567 magnetization -0.0028668 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.572441 electrons x Angstroem Tr[quadrupol] -14416.865623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009586 eV added-field ion interaction -27.023066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64465E-03 rms(broyden)= 0.64366E-03 rms(prec ) = 0.76261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 8.5429 3.5458 3.0003 2.6854 2.4298 1.6133 1.5495 1.3038 1.1699 1.1699 0.9020 0.9020 0.8489 0.7348 0.6473 0.6473 0.5932 0.5932 0.0073 0.5430 0.4392 0.4392 0.3754 0.3754 0.3536 0.1879 0.1879 0.1655 0.1671 0.1853 0.1853 0.3192 0.3107 0.2189 0.2936 0.2798 0.2650 0.2479 0.2479 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.61962878 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.20928597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58327383 PAW double counting = 61798.06754579 -60176.65043518 entropy T*S EENTRO = 0.00014716 eigenvalues EBANDS = -2386.66519583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08250779 eV energy without entropy = -417.08265495 energy(sigma->0) = -417.08255684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5222 total energy-change (2. order) :-0.9284170E-04 (-0.2507810E-06) number of electron 674.0000009 magnetization -0.0022661 augmentation part 200.1887806 magnetization -0.0019339 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.572109 electrons x Angstroem Tr[quadrupol] -14416.601443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009575 eV added-field ion interaction -32.128224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80978E-03 rms(broyden)= 0.80887E-03 rms(prec ) = 0.11424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 8.6282 3.7749 2.9824 2.7889 2.4174 1.6871 1.5456 1.3074 1.1855 1.1855 0.8990 0.8990 0.8542 0.7216 0.6594 0.6594 0.6126 0.6126 0.0091 0.5421 0.4488 0.4488 0.3715 0.3715 0.3600 0.1588 0.1680 0.1665 0.1789 0.1811 0.2177 0.2177 0.3345 0.3174 0.2443 0.2443 0.2457 0.2649 0.2796 0.2905 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.51448244 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.01387568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58347567 PAW double counting = 61798.06810493 -60176.65130920 entropy T*S EENTRO = 0.00014824 eigenvalues EBANDS = -2381.75544069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08260063 eV energy without entropy = -417.08274887 energy(sigma->0) = -417.08265005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2765 total energy-change (2. order) :-0.1348849E-04 (-0.1464443E-07) number of electron 674.0000009 magnetization -0.0021181 augmentation part 200.1887074 magnetization -0.0020630 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.572061 electrons x Angstroem Tr[quadrupol] -14416.513705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009574 eV added-field ion interaction -33.832379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49798E-03 rms(broyden)= 0.49676E-03 rms(prec ) = 0.65251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 9.0978 3.7322 2.9195 2.9195 2.4443 1.8946 1.5705 1.3473 1.1623 1.1623 0.9391 0.9391 0.8604 0.7185 0.7026 0.7026 0.6554 0.6554 0.0097 0.5827 0.4435 0.4435 0.4197 0.4197 0.3791 0.1650 0.1667 0.1667 0.1794 0.1794 0.3447 0.1887 0.3139 0.3139 0.2959 0.2763 0.2763 0.2677 0.2546 0.2546 0.2363 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.81032880 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402770.02014279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58335257 PAW double counting = 61798.07621217 -60176.65931040 entropy T*S EENTRO = 0.00014712 eigenvalues EBANDS = -2380.04501524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08261412 eV energy without entropy = -417.08276125 energy(sigma->0) = -417.08266316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2854 total energy-change (2. order) :-0.3632507E-04 (-0.2003362E-07) number of electron 674.0000009 magnetization -0.0020743 augmentation part 200.1887836 magnetization -0.0019209 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.571880 electrons x Angstroem Tr[quadrupol] -14416.424265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009568 eV added-field ion interaction -35.527948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38284E-03 rms(broyden)= 0.38125E-03 rms(prec ) = 0.50045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 9.1180 3.6885 2.9763 2.9526 2.4376 1.8620 1.6522 1.3575 1.2818 1.1420 0.9726 0.9726 0.8889 0.8889 0.7191 0.6569 0.6499 0.6499 0.6023 0.6023 0.0112 0.4939 0.4458 0.4108 0.3841 0.3841 0.1520 0.1660 0.1674 0.1770 0.1818 0.1878 0.2171 0.3440 0.3145 0.3145 0.2534 0.2534 0.2466 0.2639 0.2711 0.2951 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.11476566 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402769.92823198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58331002 PAW double counting = 61798.09764808 -60176.68080807 entropy T*S EENTRO = 0.00014636 eigenvalues EBANDS = -2378.44129416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08265045 eV energy without entropy = -417.08279681 energy(sigma->0) = -417.08269923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4036 total energy-change (2. order) :-0.6561684E-05 (-0.6523970E-07) number of electron 674.0000009 magnetization -0.0020743 augmentation part 200.1887836 magnetization -0.0019209 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.572422 electrons x Angstroem Tr[quadrupol] -14417.545258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009586 eV added-field ion interaction -13.359093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28360213 Ewald energy TEWEN = 352735.22118033 -Hartree energ DENC = -402769.82134940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58321503 PAW double counting = 61798.12138703 -60176.70453483 entropy T*S EENTRO = 0.00014208 eigenvalues EBANDS = -2400.71693271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08265701 eV energy without entropy = -417.08279909 energy(sigma->0) = -417.08270437 -------------------------------------------------------------------------------------------------------- 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 -73.6301 2 -73.6212 3 -73.6224 4 -73.6238 5 -73.6331 6 -73.6285 7 -73.6284 8 -73.6321 9 -73.6321 10 -73.6201 11 -73.6295 12 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5.6404 0.00000 414 5.6802 0.00000 415 5.7581 0.00000 416 5.8730 0.00000 417 5.9603 0.00000 418 6.0346 0.00000 419 6.0561 0.00000 420 6.0732 0.00000 421 6.1255 0.00000 422 6.1523 0.00000 423 6.1929 0.00000 424 6.2326 0.00000 425 6.3293 0.00000 426 6.3587 0.00000 427 6.5440 0.00000 428 6.5734 0.00000 429 6.5956 0.00000 430 6.6192 0.00000 431 6.6691 0.00000 432 6.7291 0.00000 433 6.7608 0.00000 434 6.8119 0.00000 435 6.8341 0.00000 436 6.8559 0.00000 437 6.9579 0.00000 438 7.1829 0.00000 439 7.2559 0.00000 440 7.2900 0.00000 441 7.3093 0.00000 442 7.3551 0.00000 443 7.3696 0.00000 444 7.4049 0.00000 445 7.4228 0.00000 446 7.4854 0.00000 447 7.5381 0.00000 448 7.5837 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1383 1.00000 2 -21.7765 1.00000 3 -21.2954 1.00000 4 -20.5106 1.00000 5 -11.2047 1.00000 6 -9.3408 1.00000 7 -9.0666 1.00000 8 -8.6549 1.00000 9 -8.3720 1.00000 10 -8.0468 1.00000 11 -8.0437 1.00000 12 -7.9772 1.00000 13 -7.5191 1.00000 14 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R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69903 E6 (eV) : -19.9317 E8 (eV) : -17.7673 % 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 388368.00649387605.91608************ -486.42265 -177.82220 52.14030 Hartree398703.57784398101.65166************ -303.69967 -121.30013 81.85664 E(xc) -2990.70584 -2991.30404 -3010.17789 -0.70491 -0.21707 -0.14479 Local ************************805073.96396 770.66382 301.16608 -132.11474 n-local 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0.405E+01 -.612E+01 -.607E-04 -.403E-03 0.668E-02 ----------------------------------------------------------------------------------------------- -.535E+02 0.156E+01 -.243E+02 0.114E-12 0.256E-12 -.546E-11 0.535E+02 -.156E+01 0.260E+02 0.745E-04 0.171E-02 -.168E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36655 0.01731 0.001425 -0.002759 -0.008512 9.61960 8.76649 0.01354 -0.003223 0.000609 -0.005278 8.23342 6.36693 0.01311 -0.000093 -0.000409 -0.014194 6.84544 8.76759 0.01931 -0.000118 -0.000017 -0.011359 12.38963 3.96424 0.01834 0.003781 -0.004106 -0.007316 11.00561 1.56229 0.02744 0.002938 -0.003969 -0.004854 9.61953 3.96396 0.01725 0.000890 -0.003349 -0.012943 2.69130 1.56659 0.02280 0.000427 -0.001497 -0.005536 15.16100 8.76648 0.02405 0.001763 -0.001689 -0.010611 13.77291 6.36735 0.01417 0.001056 -0.003111 -0.002593 12.38894 8.76495 0.02067 0.002584 -0.003666 0.000216 5.45932 6.36675 0.01077 -0.000370 0.000836 -0.008902 8.23215 1.56145 0.02378 0.001875 -0.004502 -0.005671 6.84735 3.96321 0.01456 -0.001087 -0.001678 -0.015619 5.46092 1.56335 0.02741 -0.000969 -0.002152 0.001843 4.07447 3.96375 0.01724 -0.000100 -0.000640 0.000928 12.39017 7.16201 2.31700 0.002381 0.000464 -0.011271 11.00781 4.75963 2.31091 0.002838 0.003047 -0.023073 9.62128 7.16576 2.30939 0.003895 0.001100 -0.023974 13.77768 4.76182 2.30972 0.005785 0.000164 -0.007680 11.00618 9.56230 2.32170 0.004370 0.006447 -0.013223 4.08409 2.36679 2.32813 0.012658 0.009830 0.013820 8.23755 9.56974 2.31078 0.001131 0.006871 -0.014575 12.39897 2.36226 2.32252 0.007448 0.004894 -0.012434 8.23477 4.76109 2.30312 0.000085 -0.002121 -0.022416 6.84658 7.16363 2.30365 0.002888 -0.002168 -0.029913 5.46227 4.76087 2.30479 0.005335 -0.003240 -0.010612 15.16107 7.16097 2.31028 -0.000439 -0.000468 -0.016721 9.62081 2.35853 2.31649 -0.004416 0.006828 -0.018427 13.77515 9.56237 2.32326 -0.000077 0.001966 -0.010251 6.84797 2.36231 2.32058 -0.001146 0.009787 -0.006699 16.54965 9.56123 2.32596 -0.000100 0.008389 -0.020856 5.47016 3.16206 4.58678 0.038011 0.024520 0.056675 4.07295 5.55772 4.55378 -0.001221 0.002948 -0.007731 2.69561 3.15881 4.58421 0.013389 0.005072 -0.005225 12.38871 5.55450 4.56804 0.007017 0.003521 -0.016272 6.84735 0.75938 4.58570 0.000570 0.002616 -0.009560 11.00546 7.96223 4.57761 0.004898 0.008481 -0.020358 4.07737 0.76363 4.58282 0.006198 0.010684 -0.014775 13.77767 7.96546 4.57329 0.005747 0.006679 -0.012746 9.62740 5.55864 4.55460 0.006290 0.003363 -0.034963 8.23984 3.15533 4.56221 -0.001230 0.000406 -0.019818 6.85347 5.56141 4.54315 0.003275 0.015866 -0.031384 11.01409 3.14812 4.56808 0.010729 0.001052 -0.038807 8.23327 7.97999 4.55100 -0.001417 0.017409 -0.044445 1.30657 0.76228 4.58342 0.005351 0.011935 -0.014563 5.46249 7.96460 4.56936 0.004068 0.020234 -0.041118 9.62154 0.75864 4.58437 0.001527 0.011826 -0.018153 6.84781 3.95602 6.83993 -0.017583 0.000847 -0.016821 5.45806 1.54792 6.88827 -0.006772 -0.015105 0.006387 4.05803 3.96305 6.86509 -0.017572 0.020711 0.029589 8.23632 1.55296 6.87965 0.010343 -0.008024 -0.012406 5.46412 6.37525 6.81537 -0.013644 0.047669 -0.035680 15.15977 8.76094 6.88532 0.003453 0.014703 -0.007705 13.76236 6.36799 6.84511 0.004676 0.010205 0.007554 12.38960 8.76104 6.88447 0.006248 0.008403 -0.003390 2.68630 1.55347 6.88724 0.011120 0.013053 -0.003486 12.38641 3.95703 6.87550 0.016918 0.010138 -0.006567 11.00503 1.55426 6.88687 0.013489 0.005334 -0.014722 9.64412 3.95463 6.83636 0.066556 0.004318 -0.063545 9.62137 8.76527 6.87669 0.013147 0.022059 -0.007060 8.25856 6.39381 6.80320 0.059224 0.101947 -0.099704 6.85113 8.76482 6.87647 0.000577 0.022224 -0.009992 11.00791 6.36161 6.87312 0.014986 0.009357 -0.011229 8.22519 3.93454 9.27939 -0.210524 0.074680 0.041362 8.12020 5.37340 8.77551 -0.164296 0.273596 -0.069549 5.57498 4.84698 9.50005 -0.035136 0.052507 -0.034860 4.67655 6.09835 9.46634 -0.143215 -0.094001 -0.042855 7.55166 4.64202 9.13449 -0.028519 -0.471937 -0.428751 4.64334 5.12604 9.35249 0.121410 -0.000408 0.226701 8.72958 3.65875 11.15506 0.327126 -0.155804 0.226201 6.58169 4.90697 11.55186 0.035179 0.101482 0.348198 7.53758 3.89519 11.94542 -0.223808 -0.214258 0.594279 ----------------------------------------------------------------------------------- total drift: -0.000122 -0.000230 -0.008304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7816871999 eV energy without entropy= -454.7818292829 energy(sigma->0) = -454.78173456 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 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 7.197 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.199 7.837 27 0.365 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 7.195 7.834 33 0.367 0.277 7.188 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 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.366 0.274 7.199 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 7.837 48 0.365 0.273 7.199 7.837 49 0.360 0.224 7.203 7.786 50 0.374 0.212 7.208 7.795 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 7.794 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.378 0.218 7.216 7.812 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.223 7.833 63 0.375 0.216 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.156 0.644 0.356 2.156 66 1.161 0.667 0.350 2.179 67 1.162 0.648 0.349 2.158 68 1.175 0.626 0.349 2.150 69 0.149 0.639 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.156 0.622 0.000 0.778 73 0.521 0.699 0.112 1.332 -------------------------------------------------- tot 29.47 21.44 462.38 513.30 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): 6548.762 User time (sec): 5926.805 System time (sec): 621.957 Elapsed time (sec): 6552.834 Maximum memory used (kb): 215968. Average memory used (kb): N/A Minor page faults: 350615 Major page faults: 9 Voluntary context switches: 3916