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 16:02:28 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- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80 21 2.81 3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 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 13 2.77 3 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 17 2.80 21 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 0.000- 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 38 2.77 19 2.77 28 2.77 21 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 44 2.77 25 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 0.079- 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 30 2.77 23 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 2 2.80 4 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 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 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 48 2.77 17 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 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 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 2.75 42 2.77 43 2.77 37 2.77 22 2.77 31 2.77 34 2.77 39 2.77 35 2.78 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 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78 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 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77 31 2.78 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 2.76 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 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 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 2.75 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 2.79 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 60 2.77 35 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 32 2.77 47 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 2.71 33 2.75 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 2.79 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 43 2.79 55 2.79 49 2.79 51 2.79 62 2.80 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 64 2.77 59 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 2.76 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 2.79 41 2.79 42 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.22 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80 60 2.81 49 2.82 63 0.161 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.536 0.411 0.320- 69 0.98 66 1.53 66 0.451 0.561 0.302- 69 1.00 65 1.53 62 2.22 49 2.71 67 0.250 0.506 0.327- 70 0.98 68 1.54 68 0.104 0.635 0.326- 70 0.98 67 1.54 69 0.439 0.483 0.313- 65 0.98 66 1.00 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.599 0.378 0.385- 72 0.339 0.509 0.398- 73 0.477 0.406 0.413- 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) 0.660976800 0.663053280 0.000580290 0.411119380 0.913028290 0.000461480 0.411059400 0.663108760 0.000422810 0.160858970 0.913135490 0.000650080 0.911088650 0.412848670 0.000614430 0.911327600 0.162684370 0.000936690 0.661230490 0.412822530 0.000568280 0.161158160 0.163148730 0.000771740 0.910969080 0.913014860 0.000817930 0.910700290 0.663140930 0.000484750 0.661021510 0.912848550 0.000717720 0.160859860 0.663094530 0.000359190 0.661211600 0.162604370 0.000810050 0.411213280 0.412760380 0.000474530 0.411143050 0.162804470 0.000941490 0.161084220 0.412824910 0.000583390 0.744595610 0.745915550 0.079733440 0.744999630 0.495722520 0.079500560 0.494653590 0.746309970 0.079449000 0.994747540 0.495937770 0.079486810 0.494754550 0.995944340 0.079894400 0.245126230 0.246539340 0.080141310 0.244629350 0.996709140 0.079516450 0.995324870 0.246046170 0.079922090 0.494796280 0.495859100 0.079240550 0.244511690 0.746063230 0.079256380 0.244771830 0.495830560 0.079315320 0.994569990 0.745800730 0.079502930 0.744890440 0.245674830 0.079709790 0.744506390 0.995920330 0.079954190 0.494612440 0.246080980 0.079860540 0.994803550 0.995815100 0.080036790 0.328831870 0.329422830 0.157960140 0.077931580 0.578833380 0.156734570 0.078664220 0.328997580 0.157770060 0.828179130 0.578507690 0.157198960 0.578063810 0.079098000 0.157824700 0.578013620 0.829302380 0.157523850 0.327989240 0.079565320 0.157710380 0.827900200 0.829615430 0.157397810 0.578888310 0.578932340 0.156712480 0.578838450 0.328630660 0.157011280 0.328515730 0.579248630 0.156338630 0.829486180 0.327894110 0.157173930 0.327017820 0.831158790 0.156578210 0.078129280 0.079420080 0.157734760 0.077930020 0.829546350 0.157232720 0.828282850 0.079059350 0.157768930 0.411562660 0.411979060 0.235425890 0.411704680 0.161135250 0.237092060 0.159578250 0.412773600 0.236309290 0.662071420 0.161696390 0.236788750 0.160672690 0.664138700 0.234553100 0.911107810 0.912493850 0.236982250 0.909687630 0.663238920 0.235618150 0.661259210 0.912495660 0.236951340 0.161413450 0.161826620 0.237035110 0.911177900 0.412155200 0.236629230 0.911702750 0.161888850 0.237011380 0.664177220 0.411856220 0.235213530 0.411360850 0.912960160 0.236672390 0.411910570 0.666411780 0.233983790 0.161472790 0.912914160 0.236669660 0.661615310 0.662571850 0.236536890 0.535534390 0.411132000 0.319596580 0.451439070 0.561068100 0.301691590 0.250203260 0.505537250 0.327100060 0.103682370 0.635323370 0.325980280 0.439444570 0.482819560 0.313357660 0.152111970 0.534344340 0.322116480 0.598598480 0.378029990 0.384510590 0.339228260 0.509023500 0.397860540 0.477467930 0.406179350 0.412708010 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) 0.66097680 0.66305328 0.00058029 0.41111938 0.91302829 0.00046148 0.41105940 0.66310876 0.00042281 0.16085897 0.91313549 0.00065008 0.91108865 0.41284867 0.00061443 0.91132760 0.16268437 0.00093669 0.66123049 0.41282253 0.00056828 0.16115816 0.16314873 0.00077174 0.91096908 0.91301486 0.00081793 0.91070029 0.66314093 0.00048475 0.66102151 0.91284855 0.00071772 0.16085986 0.66309453 0.00035919 0.66121160 0.16260437 0.00081005 0.41121328 0.41276038 0.00047453 0.41114305 0.16280447 0.00094149 0.16108422 0.41282491 0.00058339 0.74459561 0.74591555 0.07973344 0.74499963 0.49572252 0.07950056 0.49465359 0.74630997 0.07944900 0.99474754 0.49593777 0.07948681 0.49475455 0.99594434 0.07989440 0.24512623 0.24653934 0.08014131 0.24462935 0.99670914 0.07951645 0.99532487 0.24604617 0.07992209 0.49479628 0.49585910 0.07924055 0.24451169 0.74606323 0.07925638 0.24477183 0.49583056 0.07931532 0.99456999 0.74580073 0.07950293 0.74489044 0.24567483 0.07970979 0.74450639 0.99592033 0.07995419 0.49461244 0.24608098 0.07986054 0.99480355 0.99581510 0.08003679 0.32883187 0.32942283 0.15796014 0.07793158 0.57883338 0.15673457 0.07866422 0.32899758 0.15777006 0.82817913 0.57850769 0.15719896 0.57806381 0.07909800 0.15782470 0.57801362 0.82930238 0.15752385 0.32798924 0.07956532 0.15771038 0.82790020 0.82961543 0.15739781 0.57888831 0.57893234 0.15671248 0.57883845 0.32863066 0.15701128 0.32851573 0.57924863 0.15633863 0.82948618 0.32789411 0.15717393 0.32701782 0.83115879 0.15657821 0.07812928 0.07942008 0.15773476 0.07793002 0.82954635 0.15723272 0.82828285 0.07905935 0.15776893 0.41156266 0.41197906 0.23542589 0.41170468 0.16113525 0.23709206 0.15957825 0.41277360 0.23630929 0.66207142 0.16169639 0.23678875 0.16067269 0.66413870 0.23455310 0.91110781 0.91249385 0.23698225 0.90968763 0.66323892 0.23561815 0.66125921 0.91249566 0.23695134 0.16141345 0.16182662 0.23703511 0.91117790 0.41215520 0.23662923 0.91170275 0.16188885 0.23701138 0.66417722 0.41185622 0.23521353 0.41136085 0.91296016 0.23667239 0.41191057 0.66641178 0.23398379 0.16147279 0.91291416 0.23666966 0.66161531 0.66257185 0.23653689 0.53553439 0.41113200 0.31959658 0.45143907 0.56106810 0.30169159 0.25020326 0.50553725 0.32710006 0.10368237 0.63532337 0.32598028 0.43944457 0.48281956 0.31335766 0.15211197 0.53434434 0.32211648 0.59859848 0.37802999 0.38451059 0.33922826 0.50902350 0.39786054 0.47746793 0.40617935 0.41270801 position of ions in cartesian coordinates (Angst): 11.00378540 6.36633027 0.01685882 9.61936517 8.76647445 0.01340711 8.23328393 6.36686296 0.01228365 6.84534749 8.76750374 0.01888639 12.38975369 3.96398157 0.01785067 11.00562978 1.56201992 0.02721310 9.61945655 3.96373059 0.01650990 2.69115099 1.56647849 0.02242091 15.16107395 8.76634550 0.02376284 13.77293044 6.36717184 0.01408316 12.38900851 8.76474867 0.02085150 5.45926797 6.36672633 0.01043534 8.23217543 1.56125179 0.02353391 6.84719642 3.96313385 0.01378624 5.46079987 1.56317306 0.02735256 4.07439847 3.96375344 0.01694889 12.39020151 7.16193538 2.31644872 11.00774845 4.75969787 2.30968299 9.62130598 7.16572242 2.30818505 13.77787158 4.76176460 2.30928352 11.00626079 9.56259593 2.32112500 4.08436814 2.36715647 2.32829833 8.23738754 9.56993919 2.31014464 12.39901096 2.36242128 2.32192946 8.23452626 4.76100925 2.30212908 6.84664016 7.16335333 2.30258898 5.46237218 4.76073522 2.30430133 15.16100576 7.16083293 2.30975185 9.62041118 2.35885585 2.31576163 13.77510116 9.56236540 2.32286204 6.84785570 2.36275551 2.32014128 16.54953720 9.56135503 2.32526177 5.47186455 3.16296533 4.58912301 4.07275308 5.55768983 4.55351725 2.69592369 3.15888227 4.58360073 12.38886658 5.55456270 4.56700890 6.84741094 0.75946233 4.58518815 11.00557444 7.96257707 4.57644773 4.07744996 0.76394932 4.58186688 13.77777714 7.96558283 4.57278597 9.62735842 5.55863999 4.55287548 8.23927095 3.15535928 4.56155634 6.85325620 5.56167686 4.54201423 11.01409403 3.14828727 4.56628171 8.23310023 7.98040146 4.54897461 1.30647264 0.76255480 4.58257518 5.46255042 7.96491956 4.56798970 9.62134995 0.75909123 4.58356790 6.84673876 3.95563198 6.83968987 5.45777337 1.54714598 6.88809612 4.05741750 3.96326079 6.86535477 8.23667483 1.55253379 6.87928424 5.46298114 6.37675197 6.81433321 15.15972384 8.76134301 6.88490588 13.76224638 6.36811270 6.84527548 12.38968764 8.76136039 6.88400787 2.68665231 1.55378420 6.88644159 12.38689898 3.95732320 6.87464980 11.00537911 1.55438170 6.88575218 9.64676996 3.95445253 6.83352030 9.62166465 8.76582030 6.87590370 8.26103089 6.39857703 6.79779338 6.85092592 8.76537863 6.87582439 11.00819571 6.36170780 6.87196710 8.21650520 3.94749890 9.28505140 8.11531203 5.38711584 8.76486826 5.57639844 4.85393436 9.50304559 4.67139889 6.10008053 9.47051328 7.54856340 4.63580963 9.10379573 4.64856084 5.13052668 9.35826057 8.73219109 3.62966875 11.17095994 6.58273549 4.88740771 11.55880818 7.54527344 3.89994585 11.99016299 -------------------------------------------------------------------------------------------------------- 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 4613 (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) : 0.4223451E+04 (-0.2538334E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.331292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634520 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403178.15710942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63975404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00154643 eigenvalues EBANDS = 2466.71951770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.45138244 eV energy without entropy = 4223.44983601 energy(sigma->0) = 4223.45086697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327821E+04 (-0.3923872E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.331292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634520 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403178.15710942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63975404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00373831 eigenvalues EBANDS = -1861.10399196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.36993534 eV energy without entropy = -104.37367365 energy(sigma->0) = -104.37118144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3229211E+03 (-0.3015385E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.331292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634520 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403178.15710942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63975404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01008773 eigenvalues EBANDS = -2184.03142549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.29101945 eV energy without entropy = -427.30110718 energy(sigma->0) = -427.29438203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.8410064E+01 (-0.8310319E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.331292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634520 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403178.15710942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63975404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01222941 eigenvalues EBANDS = -2192.44363078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.70108306 eV energy without entropy = -435.71331247 energy(sigma->0) = -435.70515953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3047861E+00 (-0.3039901E+00) number of electron 674.0000009 magnetization 69.8753242 augmentation part 188.3506590 magnetization 53.6015260 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14409.331292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99409E+01 rms(broyden)= 0.99405E+01 rms(prec ) = 0.10017E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634520 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403178.15710942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63975404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01223835 eigenvalues EBANDS = -2192.74842584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.00586917 eV energy without entropy = -436.01810753 energy(sigma->0) = -436.00994862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4697207E+02 (-0.1113585E+02) number of electron 674.0000009 magnetization 67.1905085 augmentation part 199.3375887 magnetization 50.3982945 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.800098 electrons x Angstroem Tr[quadrupol] -14396.379035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018728 eV added-field ion interaction 9.132730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73078E+01 rms(broyden)= 0.73072E+01 rms(prec ) = 0.78383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76628365 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402344.73757625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04553787 PAW double counting = 52067.26606238 -50359.23164888 entropy T*S EENTRO = 0.01256036 eigenvalues EBANDS = -2902.89442329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03379936 eV energy without entropy = -389.04635973 energy(sigma->0) = -389.03798615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.4130575E+03 (-0.4381808E+02) number of electron 674.0000008 magnetization 65.6691460 augmentation part 181.3472192 magnetization 47.3205438 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.464351 electrons x Angstroem Tr[quadrupol] -14402.918720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.222497 eV added-field ion interaction -343.807036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14911E+02 rms(broyden)= 0.14911E+02 rms(prec ) = 0.20155E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5994 1.0519 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.62274877 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403148.69385263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31204637 PAW double counting = 55938.52270593 -54262.95767303 entropy T*S EENTRO = 0.00329561 eigenvalues EBANDS = -2117.63998416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -802.09130834 eV energy without entropy = -802.09460396 energy(sigma->0) = -802.09240688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) : 0.3049883E+03 (-0.1156469E+02) number of electron 674.0000009 magnetization 62.8165382 augmentation part 195.9203113 magnetization 50.7340743 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.420690 electrons x Angstroem Tr[quadrupol] -14410.987628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171426 eV added-field ion interaction 107.077418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91173E+01 rms(broyden)= 0.91170E+01 rms(prec ) = 0.10259E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6243 1.3889 0.3250 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.55827355 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402870.01195426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29623150 PAW double counting = 57865.50405009 -56214.33573428 entropy T*S EENTRO = -0.01235995 eigenvalues EBANDS = -2518.84087306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.10296162 eV energy without entropy = -497.09060167 energy(sigma->0) = -497.09884164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.7849157E+02 (-0.6630186E+01) number of electron 674.0000009 magnetization 60.2736584 augmentation part 200.6320869 magnetization 49.3977952 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.258352 electrons x Angstroem Tr[quadrupol] -14388.088678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001953 eV added-field ion interaction -9.115545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57446E+01 rms(broyden)= 0.57444E+01 rms(prec ) = 0.76330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.6902 0.6577 0.3742 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.53478406 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402241.49485060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.89892767 PAW double counting = 60663.22638092 -59042.24251455 entropy T*S EENTRO = -0.02085398 eigenvalues EBANDS = -2927.25266595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.61138762 eV energy without entropy = -418.59053364 energy(sigma->0) = -418.60443630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1926683E+02 (-0.4123114E+01) number of electron 674.0000009 magnetization 58.4692651 augmentation part 199.2964380 magnetization 43.5036401 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.784446 electrons x Angstroem Tr[quadrupol] -14419.087710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.226817 eV added-field ion interaction -98.244748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46413E+01 rms(broyden)= 0.46409E+01 rms(prec ) = 0.67468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.8208 0.5726 0.5726 0.3329 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.18071607 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403004.19706662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68540100 PAW double counting = 61174.99653001 -59546.77773429 entropy T*S EENTRO = -0.00174624 eigenvalues EBANDS = -2064.97006067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.34455595 eV energy without entropy = -399.34280971 energy(sigma->0) = -399.34397387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.1353068E+02 (-0.2429109E+01) number of electron 674.0000009 magnetization 56.9301722 augmentation part 199.4201007 magnetization 40.1315246 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.153542 electrons x Angstroem Tr[quadrupol] -14431.922031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038928 eV added-field ion interaction -54.467796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43651E+01 rms(broyden)= 0.43648E+01 rms(prec ) = 0.54155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 2.0968 0.6772 0.4379 0.4379 0.1253 0.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.14555709 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403228.10959313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.75646273 PAW double counting = 61713.54136618 -60087.08972799 entropy T*S EENTRO = -0.02164215 eigenvalues EBANDS = -1872.77570590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.81387838 eV energy without entropy = -385.79223623 energy(sigma->0) = -385.80666433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.1259611E+02 (-0.7747475E+00) number of electron 674.0000009 magnetization 55.7993783 augmentation part 200.5587589 magnetization 39.2384576 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.409358 electrons x Angstroem Tr[quadrupol] -14424.155353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004902 eV added-field ion interaction -19.329001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28551E+01 rms(broyden)= 0.28544E+01 rms(prec ) = 0.36202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0828 0.5610 0.5610 0.4315 0.4315 0.1247 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.31837780 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -403028.89098769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38058731 PAW double counting = 62336.18094001 -60717.92428820 entropy T*S EENTRO = 0.00454526 eigenvalues EBANDS = -2085.02634488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.21776560 eV energy without entropy = -373.22231086 energy(sigma->0) = -373.21928069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.6577143E+00 (-0.3511034E+00) number of electron 674.0000009 magnetization 55.0955610 augmentation part 200.9018017 magnetization 39.2265136 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007960 electrons x Angstroem Tr[quadrupol] -14417.884269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.233353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22365E+01 rms(broyden)= 0.22364E+01 rms(prec ) = 0.28308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6034 2.0868 0.5053 0.5053 0.1249 0.5065 0.4329 0.4329 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88563281 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402886.94070405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03952513 PAW double counting = 62255.58999620 -60637.64332501 entropy T*S EENTRO = -0.00299614 eigenvalues EBANDS = -2244.54301364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.87547991 eV energy without entropy = -373.87248377 energy(sigma->0) = -373.87448120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.1000179E+01 (-0.1379094E+00) number of electron 674.0000009 magnetization 53.5063614 augmentation part 200.9690942 magnetization 37.8007741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.102876 electrons x Angstroem Tr[quadrupol] -14414.743955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction 3.936763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14947E+01 rms(broyden)= 0.14947E+01 rms(prec ) = 0.17542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.1010 0.7570 0.7570 0.4873 0.4873 0.4961 0.1248 0.2515 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58873535 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402818.09766385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76867682 PAW double counting = 62240.66227914 -60622.81494327 entropy T*S EENTRO = -0.01569029 eigenvalues EBANDS = -2314.70609912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.87530042 eV energy without entropy = -372.85961014 energy(sigma->0) = -372.87007033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.4084519E+01 (-0.1453309E+00) number of electron 674.0000009 magnetization 51.6466940 augmentation part 201.1399579 magnetization 36.0836556 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.311018 electrons x Angstroem Tr[quadrupol] -14408.346073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002830 eV added-field ion interaction 9.117875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12232E+01 rms(broyden)= 0.12232E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 2.0757 0.9646 0.9646 0.5377 0.5377 0.1248 0.3509 0.3509 0.2477 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76732684 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402694.89764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.14599842 PAW double counting = 62249.06314054 -60631.57027997 entropy T*S EENTRO = -0.00721667 eigenvalues EBANDS = -2443.20054422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.95981914 eV energy without entropy = -376.95260247 energy(sigma->0) = -376.95741359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.4995059E+01 (-0.1194592E+00) number of electron 674.0000009 magnetization 48.7247779 augmentation part 201.1338497 magnetization 33.3714687 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.478044 electrons x Angstroem Tr[quadrupol] -14405.657749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006685 eV added-field ion interaction 25.424799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12815E+01 rms(broyden)= 0.12814E+01 rms(prec ) = 0.15179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6600 1.9493 1.1855 1.1855 0.6237 0.6237 0.3889 0.3889 0.1248 0.3392 0.2592 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.07039458 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402640.54030557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.20574891 PAW double counting = 62208.75340898 -60590.13769222 entropy T*S EENTRO = -0.00789908 eigenvalues EBANDS = -2517.03793837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95487798 eV energy without entropy = -381.94697890 energy(sigma->0) = -381.95224496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.5950973E+01 (-0.2294219E+00) number of electron 674.0000009 magnetization 46.4048072 augmentation part 200.7034375 magnetization 31.8306227 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.589723 electrons x Angstroem Tr[quadrupol] -14405.856169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010174 eV added-field ion interaction 40.161975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10491E+01 rms(broyden)= 0.10491E+01 rms(prec ) = 0.11683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6753 1.8415 1.8415 0.8966 0.6569 0.6569 0.6377 0.3814 0.3814 0.1248 0.2597 0.2363 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.80408278 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402656.82860343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76251327 PAW double counting = 62128.12458822 -60506.72261352 entropy T*S EENTRO = -0.00280609 eigenvalues EBANDS = -2520.78241681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.90585079 eV energy without entropy = -387.90304470 energy(sigma->0) = -387.90491542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) :-0.3200662E+01 (-0.9943428E-01) number of electron 674.0000009 magnetization 44.6291789 augmentation part 200.5261591 magnetization 30.4701324 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.689444 electrons x Angstroem Tr[quadrupol] -14405.889210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013906 eV added-field ion interaction 46.953333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70034E+00 rms(broyden)= 0.70032E+00 rms(prec ) = 0.73895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 1.9902 1.9902 0.6563 0.6563 0.7829 0.7829 0.4108 0.4108 0.1248 0.3362 0.2479 0.2479 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.59170853 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402665.74625997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55021988 PAW double counting = 62104.88262826 -60482.48167278 entropy T*S EENTRO = -0.00924959 eigenvalues EBANDS = -2520.63329185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10651273 eV energy without entropy = -391.09726314 energy(sigma->0) = -391.10342953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.2826735E+01 (-0.3662550E-01) number of electron 674.0000009 magnetization 42.2112552 augmentation part 200.5251646 magnetization 28.5739280 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.711295 electrons x Angstroem Tr[quadrupol] -14405.355669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014801 eV added-field ion interaction 48.441438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66248E+00 rms(broyden)= 0.66248E+00 rms(prec ) = 0.72610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 2.1130 2.1130 0.7006 0.7006 0.6927 0.6927 0.6583 0.4355 0.4355 0.1248 0.3213 0.2576 0.2292 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.07891798 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402656.74855859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.31181133 PAW double counting = 62115.66578015 -60493.52179224 entropy T*S EENTRO = -0.01317857 eigenvalues EBANDS = -2531.44563305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.93324822 eV energy without entropy = -393.92006965 energy(sigma->0) = -393.92885536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.3040822E+01 (-0.6289364E-01) number of electron 674.0000009 magnetization 38.7260742 augmentation part 200.5140271 magnetization 25.9657350 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.691963 electrons x Angstroem Tr[quadrupol] -14405.203299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014008 eV added-field ion interaction 47.124829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00 rms(prec ) = 0.75861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.2709 2.2709 0.9884 0.9884 0.6439 0.6439 0.6961 0.4034 0.4034 0.3900 0.1248 0.1880 0.2668 0.2470 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.76310298 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402656.77389690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.05951505 PAW double counting = 62103.69785813 -60481.63228935 entropy T*S EENTRO = -0.01505939 eigenvalues EBANDS = -2530.81270528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.97406997 eV energy without entropy = -396.95901058 energy(sigma->0) = -396.96905017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.3392187E+01 (-0.1078623E+00) number of electron 674.0000009 magnetization 34.3274397 augmentation part 200.4662753 magnetization 22.8062917 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.639184 electrons x Angstroem Tr[quadrupol] -14405.634356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011952 eV added-field ion interaction 39.716286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60359E+00 rms(broyden)= 0.60358E+00 rms(prec ) = 0.66625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 2.5261 2.5261 1.2058 1.2058 0.6428 0.6428 0.6152 0.6152 0.3965 0.3965 0.1248 0.3171 0.2540 0.2378 0.1881 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.35661541 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402674.26530894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56947191 PAW double counting = 62054.73647659 -60432.32780199 entropy T*S EENTRO = -0.01925873 eigenvalues EBANDS = -2507.15585578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.36625674 eV energy without entropy = -400.34699801 energy(sigma->0) = -400.35983716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12513 total energy-change (2. order) :-0.3641002E+01 (-0.1454508E+00) number of electron 674.0000009 magnetization 29.0230798 augmentation part 200.3049483 magnetization 18.9513303 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.497893 electrons x Angstroem Tr[quadrupol] -14406.726300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007252 eV added-field ion interaction 22.023915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48062E+00 rms(broyden)= 0.48061E+00 rms(prec ) = 0.51876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 4.1331 2.2866 1.3610 1.3610 0.6511 0.6511 0.7003 0.7003 0.4076 0.4076 0.4240 0.1248 0.3031 0.2555 0.2340 0.1883 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.66894448 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402712.13351797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.84627649 PAW double counting = 61973.80042706 -60350.69683102 entropy T*S EENTRO = -0.01375256 eigenvalues EBANDS = -2453.21821022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00725895 eV energy without entropy = -403.99350639 energy(sigma->0) = -404.00267476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) :-0.4101248E+01 (-0.1761119E+00) number of electron 674.0000009 magnetization 25.9739608 augmentation part 200.0932903 magnetization 18.0219578 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.209165 electrons x Angstroem Tr[quadrupol] -14409.070634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001280 eV added-field ion interaction 9.252234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62001E+00 rms(broyden)= 0.61999E+00 rms(prec ) = 0.72166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 4.7757 2.3692 1.4214 1.4214 0.6593 0.6593 0.6890 0.6890 0.5138 0.4048 0.4048 0.1248 0.3066 0.2599 0.2347 0.2332 0.1881 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90323577 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402764.93644895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69646681 PAW double counting = 61877.76099950 -60254.19552560 entropy T*S EENTRO = -0.02421683 eigenvalues EBANDS = -2389.05242257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.10850709 eV energy without entropy = -408.08429026 energy(sigma->0) = -408.10043481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.1461087E+01 (-0.5936270E-01) number of electron 674.0000009 magnetization 25.3281944 augmentation part 199.9796921 magnetization 18.8367823 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.019811 electrons x Angstroem Tr[quadrupol] -14411.066743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.758123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64842E+00 rms(broyden)= 0.64842E+00 rms(prec ) = 0.77583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 4.7467 2.3429 1.4100 1.4100 0.6573 0.6573 0.6966 0.6966 0.5087 0.4049 0.4049 0.1248 0.3077 0.2594 0.2406 0.2329 0.1882 0.1966 0.0905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89414718 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402804.41468794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61652894 PAW double counting = 61803.87845996 -60180.01292236 entropy T*S EENTRO = -0.02318491 eigenvalues EBANDS = -2340.24733992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56959427 eV energy without entropy = -409.54640936 energy(sigma->0) = -409.56186596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) : 0.1024257E-01 (-0.4858501E-02) number of electron 674.0000009 magnetization 25.1805669 augmentation part 199.9609375 magnetization 18.9732903 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.038109 electrons x Angstroem Tr[quadrupol] -14411.560451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -3.050133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60539E+00 rms(broyden)= 0.60539E+00 rms(prec ) = 0.71442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7920 4.7467 2.3379 1.4067 1.4067 0.6573 0.6573 0.6986 0.6986 0.5166 0.4045 0.4045 0.2577 0.1248 0.3083 0.2606 0.2437 0.2333 0.1882 0.1968 0.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60210621 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402814.87148411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64754074 PAW double counting = 61784.85172307 -60160.91232920 entropy T*S EENTRO = -0.02340522 eigenvalues EBANDS = -2327.59290797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55935169 eV energy without entropy = -409.53594647 energy(sigma->0) = -409.55154995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.1191441E+00 (-0.1430890E-02) number of electron 674.0000009 magnetization 24.6653348 augmentation part 199.9568429 magnetization 18.5335932 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.024537 electrons x Angstroem Tr[quadrupol] -14411.698891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -2.476323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59152E+00 rms(broyden)= 0.59152E+00 rms(prec ) = 0.69153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 4.7641 2.3303 1.4065 1.4065 0.6541 0.6541 0.7117 0.7117 0.4165 0.4165 0.4927 0.4054 0.4054 0.1248 0.3100 0.2625 0.2493 0.2338 0.1882 0.1970 0.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17594050 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402816.98924489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52426709 PAW double counting = 61781.21894494 -60157.27600748 entropy T*S EENTRO = -0.02367483 eigenvalues EBANDS = -2326.04812585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67849574 eV energy without entropy = -409.65482091 energy(sigma->0) = -409.67060413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10866 total energy-change (2. order) :-0.3485921E+00 (-0.1478318E-02) number of electron 674.0000009 magnetization 27.8305449 augmentation part 199.9537420 magnetization 22.0341322 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.106869 electrons x Angstroem Tr[quadrupol] -14411.772153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction -7.278083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68457E+00 rms(broyden)= 0.68457E+00 rms(prec ) = 0.83353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 4.8029 2.4699 2.1997 1.3362 1.3362 0.7968 0.7968 0.6586 0.6586 0.5467 0.5467 0.3931 0.3931 0.1248 0.3545 0.3300 0.2546 0.2546 0.2339 0.1882 0.1971 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.37386464 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402819.41544209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27486103 PAW double counting = 61772.17796678 -60148.27987450 entropy T*S EENTRO = -0.01969864 eigenvalues EBANDS = -2318.87816990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.02708788 eV energy without entropy = -410.00738924 energy(sigma->0) = -410.02052167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14973 total energy-change (2. order) : 0.1537997E+01 (-0.3065914E-01) number of electron 674.0000009 magnetization 30.4872300 augmentation part 199.9754977 magnetization 22.8869984 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.063385 electrons x Angstroem Tr[quadrupol] -14410.356216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 3.182031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63439E+00 rms(broyden)= 0.63438E+00 rms(prec ) = 0.75687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 5.0801 4.4432 2.2442 1.3196 1.3196 0.8054 0.8054 0.6582 0.6582 0.6094 0.6094 0.4575 0.3981 0.3981 0.1248 0.2904 0.2904 0.2539 0.2539 0.2330 0.1882 0.1971 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83419452 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402798.02684527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77521080 PAW double counting = 61849.65404297 -60225.95026405 entropy T*S EENTRO = -0.02420254 eigenvalues EBANDS = -2350.49063206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48909084 eV energy without entropy = -408.46488830 energy(sigma->0) = -408.48102333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14484 total energy-change (2. order) : 0.6797695E+00 (-0.1556191E-01) number of electron 674.0000009 magnetization 32.7181250 augmentation part 199.9982332 magnetization 23.6682220 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.161720 electrons x Angstroem Tr[quadrupol] -14409.224566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction 7.636074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57838E+00 rms(broyden)= 0.57838E+00 rms(prec ) = 0.67936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 5.9856 5.2020 2.2946 1.3185 1.3185 0.8484 0.8484 0.6535 0.6535 0.5838 0.5838 0.5298 0.3967 0.3967 0.1248 0.2995 0.2995 0.2979 0.2569 0.2344 0.2308 0.1882 0.1969 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.28758996 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402784.93759786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51348431 PAW double counting = 61884.35524344 -60260.64546949 entropy T*S EENTRO = -0.01262918 eigenvalues EBANDS = -2368.10934730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80932133 eV energy without entropy = -407.79669215 energy(sigma->0) = -407.80511160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13085 total energy-change (2. order) : 0.3661133E+00 (-0.6628424E-02) number of electron 674.0000009 magnetization 28.0299858 augmentation part 199.9914437 magnetization 18.2437674 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.227276 electrons x Angstroem Tr[quadrupol] -14408.405912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction 9.375281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56944E+00 rms(broyden)= 0.56944E+00 rms(prec ) = 0.63197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 5.7572 2.7522 2.2613 1.3442 1.3442 1.0048 0.8143 0.8143 0.6551 0.6551 0.6767 0.5488 0.5488 0.3940 0.3940 0.1248 0.3029 0.3029 0.2733 0.2622 0.2316 0.2316 0.1882 0.1970 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02605133 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402777.53083972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96265365 PAW double counting = 61901.77692955 -60278.01439729 entropy T*S EENTRO = -0.01030412 eigenvalues EBANDS = -2377.39270622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44320803 eV energy without entropy = -407.43290390 energy(sigma->0) = -407.43977332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14886 total energy-change (2. order) :-0.1892296E+01 (-0.2940264E-01) number of electron 674.0000009 magnetization 17.2834556 augmentation part 199.9556485 magnetization 9.2990556 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.015887 electrons x Angstroem Tr[quadrupol] -14410.569111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.607967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62520E+00 rms(broyden)= 0.62519E+00 rms(prec ) = 0.73863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 8.1345 2.3899 2.3899 2.2654 1.3906 1.3906 0.8905 0.8905 0.6525 0.6525 0.7335 0.5263 0.5263 0.3895 0.3895 0.3586 0.3586 0.1248 0.3159 0.2492 0.2492 0.2332 0.1882 0.1973 0.1958 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26024066 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402807.17265399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09812866 PAW double counting = 61837.41959019 -60213.53743218 entropy T*S EENTRO = -0.02034310 eigenvalues EBANDS = -2339.12243896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33550394 eV energy without entropy = -409.31516083 energy(sigma->0) = -409.32872290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17209 total energy-change (2. order) :-0.3134319E+01 (-0.1845383E+00) number of electron 674.0000009 magnetization 16.4814468 augmentation part 199.0978614 magnetization 13.4207360 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.548411 electrons x Angstroem Tr[quadrupol] -14417.542005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008799 eV added-field ion interaction -12.804831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10663E+01 rms(broyden)= 0.10647E+01 rms(prec ) = 0.12720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 8.5921 2.6557 2.6557 2.3420 1.3402 1.3402 0.9286 0.9286 0.6522 0.6522 0.7253 0.5303 0.5303 0.3924 0.3924 0.3719 0.3719 0.3079 0.1248 0.2539 0.2452 0.2334 0.1883 0.1968 0.2021 0.1651 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83865206 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402906.08310359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99864550 PAW double counting = 61660.57492460 -60036.29735372 entropy T*S EENTRO = -0.00578814 eigenvalues EBANDS = -2228.23520396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46982247 eV energy without entropy = -412.46403432 energy(sigma->0) = -412.46789308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14055 total energy-change (2. order) : 0.7941954E+00 (-0.1151156E-01) number of electron 674.0000009 magnetization 4.3299438 augmentation part 199.9286118 magnetization 1.3230148 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.379874 electrons x Angstroem Tr[quadrupol] -14415.921331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004222 eV added-field ion interaction -24.737212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56416E+00 rms(broyden)= 0.56224E+00 rms(prec ) = 0.57628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 12.4984 2.9759 2.9759 2.2269 1.4088 1.4088 0.9853 0.9853 0.6536 0.6536 0.6481 0.6481 0.4693 0.4693 0.3904 0.3904 0.3248 0.3248 0.1248 0.2508 0.2508 0.2299 0.2113 0.1945 0.1945 0.1883 0.1960 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.91084805 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402877.63258666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12470715 PAW double counting = 61602.87081662 -59978.25726960 entropy T*S EENTRO = -0.01555050 eigenvalues EBANDS = -2244.41599691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67562706 eV energy without entropy = -411.66007656 energy(sigma->0) = -411.67044356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16755 total energy-change (2. order) :-0.3616294E+01 (-0.9090338E-01) number of electron 674.0000009 magnetization 4.4708381 augmentation part 199.1111755 magnetization 4.0624473 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.914893 electrons x Angstroem Tr[quadrupol] -14423.883144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024487 eV added-field ion interaction -40.469620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87777E+00 rms(broyden)= 0.87647E+00 rms(prec ) = 0.10209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 12.6906 3.0060 3.0060 2.1794 1.4088 1.4088 0.9671 0.9671 0.6538 0.6538 0.6480 0.6480 0.5472 0.4010 0.4010 0.3187 0.3187 0.3355 0.3355 0.3048 0.1248 0.2510 0.2471 0.2336 0.1977 0.1883 0.1922 0.1651 0.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.15817473 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402987.98761229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80878388 PAW double counting = 61535.72045633 -59911.44683517 entropy T*S EENTRO = 0.03394714 eigenvalues EBANDS = -2119.31823999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29192059 eV energy without entropy = -415.32586773 energy(sigma->0) = -415.30323630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) : 0.3153349E+00 (-0.2434549E-02) number of electron 674.0000009 magnetization 4.5836259 augmentation part 199.1341398 magnetization 4.2005434 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.816866 electrons x Angstroem Tr[quadrupol] -14422.447225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019521 eV added-field ion interaction -58.068339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85800E+00 rms(broyden)= 0.85795E+00 rms(prec ) = 0.10080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 13.3691 3.1800 3.1800 2.1365 1.4335 1.4335 0.9835 0.9835 0.6936 0.6936 0.6422 0.6422 0.5962 0.5221 0.5221 0.3918 0.3918 0.4257 0.3218 0.3218 0.1248 0.2546 0.2546 0.2324 0.2324 0.1975 0.1883 0.1883 0.1654 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.56442114 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402974.57683965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74152775 PAW double counting = 61566.92997733 -59942.99130363 entropy T*S EENTRO = 0.03219342 eigenvalues EBANDS = -2114.41596688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97658574 eV energy without entropy = -415.00877916 energy(sigma->0) = -414.98731688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12344 total energy-change (2. order) : 0.4861932E+00 (-0.4512759E-02) number of electron 674.0000009 magnetization 4.0304360 augmentation part 199.5537832 magnetization 3.3169026 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.700711 electrons x Angstroem Tr[quadrupol] -14421.143758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014364 eV added-field ion interaction -58.173894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58582E+00 rms(broyden)= 0.58525E+00 rms(prec ) = 0.69236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 13.9699 3.2114 3.2114 2.1314 1.4672 1.4672 0.9608 0.9608 0.7569 0.7569 0.6477 0.6477 0.6051 0.5254 0.5254 0.4438 0.3918 0.3918 0.3212 0.3212 0.1248 0.2554 0.2554 0.2330 0.2330 0.1972 0.1882 0.1855 0.1660 0.1573 0.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.46402318 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402943.03161044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55166636 PAW double counting = 61597.87522962 -59974.37273922 entropy T*S EENTRO = 0.00422323 eigenvalues EBANDS = -2144.72059010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49039259 eV energy without entropy = -414.49461582 energy(sigma->0) = -414.49180034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) :-0.4767645E+00 (-0.4260246E-02) number of electron 674.0000009 magnetization 1.1610682 augmentation part 200.0069568 magnetization 0.7779943 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.643070 electrons x Angstroem Tr[quadrupol] -14420.675573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012098 eV added-field ion interaction -55.307155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44198E+00 rms(broyden)= 0.44054E+00 rms(prec ) = 0.55575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 17.5187 3.2326 3.2326 1.9211 1.6324 1.6324 1.1439 1.1439 0.9089 0.9089 0.6519 0.6519 0.6343 0.6343 0.4935 0.4935 0.3896 0.3896 0.3485 0.3101 0.3101 0.1248 0.2560 0.2560 0.2261 0.2261 0.2214 0.1971 0.1881 0.1867 0.1653 0.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.33302797 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402921.50778786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03051316 PAW double counting = 61619.41145283 -59996.20136320 entropy T*S EENTRO = 0.00288840 eigenvalues EBANDS = -2168.77529318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96715709 eV energy without entropy = -414.97004549 energy(sigma->0) = -414.96811989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13664 total energy-change (2. order) :-0.4423689E+00 (-0.7676655E-02) number of electron 674.0000009 magnetization 0.4818277 augmentation part 200.0749564 magnetization 0.7356752 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.717284 electrons x Angstroem Tr[quadrupol] -14421.274389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015052 eV added-field ion interaction -57.409663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39099E+00 rms(broyden)= 0.39091E+00 rms(prec ) = 0.49354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 18.8574 3.2027 3.2027 1.7760 1.7760 1.7587 1.2151 1.2151 0.9006 0.9006 0.6523 0.6523 0.6199 0.6199 0.4895 0.4895 0.3892 0.3892 0.3393 0.3393 0.3127 0.3127 0.1248 0.2589 0.2589 0.2336 0.2336 0.1994 0.1968 0.1882 0.1857 0.1652 0.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.22756732 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402905.67044860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42720688 PAW double counting = 61671.57497656 -60049.13982453 entropy T*S EENTRO = 0.00417454 eigenvalues EBANDS = -2181.57258296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40952599 eV energy without entropy = -415.41370053 energy(sigma->0) = -415.41091750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.2241526E+00 (-0.1728523E-02) number of electron 674.0000009 magnetization 0.4998640 augmentation part 200.1041252 magnetization 0.9262071 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.725872 electrons x Angstroem Tr[quadrupol] -14421.202008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015414 eV added-field ion interaction -58.097035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35448E+00 rms(broyden)= 0.35448E+00 rms(prec ) = 0.45476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 20.1527 3.2247 3.2247 1.8674 1.8674 1.7736 1.2674 1.2674 0.9117 0.9117 0.6540 0.6540 0.6639 0.6639 0.6224 0.4650 0.4650 0.3910 0.3910 0.4039 0.3140 0.3140 0.1248 0.2848 0.2525 0.2525 0.2299 0.2299 0.1990 0.1883 0.1930 0.1653 0.1755 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.53983202 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402894.79555493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09690241 PAW double counting = 61691.36460925 -60069.25319573 entropy T*S EENTRO = 0.00476952 eigenvalues EBANDS = -2191.33044593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63367860 eV energy without entropy = -415.63844812 energy(sigma->0) = -415.63526844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.1002680E+00 (-0.1012287E-02) number of electron 674.0000009 magnetization 0.6401056 augmentation part 200.1281043 magnetization 1.0338409 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.697683 electrons x Angstroem Tr[quadrupol] -14420.651250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014240 eV added-field ion interaction -55.840894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31311E+00 rms(broyden)= 0.31311E+00 rms(prec ) = 0.40753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 20.7664 3.2273 3.2273 1.9652 1.9652 1.7024 1.3182 1.3182 1.0034 1.0034 0.7517 0.7517 0.6538 0.6538 0.5517 0.5517 0.4972 0.4972 0.3907 0.3907 0.3425 0.3122 0.3122 0.1248 0.2773 0.2535 0.2535 0.2326 0.2326 0.1982 0.1883 0.1919 0.1652 0.1735 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.79714737 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402875.38037856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85221271 PAW double counting = 61701.36969058 -60079.47590058 entropy T*S EENTRO = 0.00491743 eigenvalues EBANDS = -2212.64104030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73394657 eV energy without entropy = -415.73886399 energy(sigma->0) = -415.73558571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) :-0.5345293E-01 (-0.1012630E-02) number of electron 674.0000009 magnetization 0.6162333 augmentation part 200.1516380 magnetization 0.9573929 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.657086 electrons x Angstroem Tr[quadrupol] -14420.014528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012631 eV added-field ion interaction -52.591575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28943E+00 rms(broyden)= 0.28942E+00 rms(prec ) = 0.37993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 21.1219 3.1864 3.1864 2.0823 2.0823 1.6056 1.3066 1.3066 1.1210 1.1210 0.7933 0.7933 0.6528 0.6528 0.5652 0.5652 0.4933 0.4933 0.3902 0.3902 0.3449 0.3144 0.3144 0.1248 0.2781 0.2541 0.2541 0.2342 0.2342 0.2078 0.1988 0.1883 0.1924 0.1652 0.1733 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.04807564 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402855.29398896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68915462 PAW double counting = 61703.41342787 -60081.63759887 entropy T*S EENTRO = 0.00339616 eigenvalues EBANDS = -2235.74927075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78739950 eV energy without entropy = -415.79079566 energy(sigma->0) = -415.78853155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) : 0.3489430E-02 (-0.6568979E-03) number of electron 674.0000009 magnetization 0.6352296 augmentation part 200.1692851 magnetization 0.9417583 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.628046 electrons x Angstroem Tr[quadrupol] -14419.452101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011539 eV added-field ion interaction -50.267309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24792E+00 rms(broyden)= 0.24791E+00 rms(prec ) = 0.32555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 21.2697 3.1550 3.1550 2.0996 2.0996 1.7277 1.2792 1.2792 1.2222 1.2222 0.8068 0.8068 0.6522 0.6522 0.5482 0.5482 0.4966 0.4966 0.3879 0.3879 0.3802 0.3802 0.3130 0.3130 0.1248 0.2849 0.2538 0.2538 0.2305 0.2305 0.1986 0.1883 0.1926 0.1502 0.1754 0.1652 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.37343297 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402838.01524238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58353036 PAW double counting = 61704.50546710 -60082.82744847 entropy T*S EENTRO = 0.00317657 eigenvalues EBANDS = -2255.14623101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78391007 eV energy without entropy = -415.78708664 energy(sigma->0) = -415.78496893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.6876684E-01 (-0.4332693E-03) number of electron 674.0000009 magnetization 0.6313131 augmentation part 200.1781602 magnetization 0.8866963 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.608086 electrons x Angstroem Tr[quadrupol] -14419.070285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010818 eV added-field ion interaction -45.041136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20457E+00 rms(broyden)= 0.20457E+00 rms(prec ) = 0.26504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 21.3380 3.1408 3.1408 2.1082 2.1082 1.8688 1.2713 1.2713 1.2349 1.2349 0.8103 0.8103 0.6520 0.6520 0.5421 0.5421 0.4791 0.4791 0.4289 0.4289 0.3851 0.3851 0.1248 0.3072 0.3072 0.2705 0.2705 0.2433 0.2433 0.2402 0.2402 0.1980 0.1883 0.1915 0.1501 0.1653 0.1707 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.60032812 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402822.56410433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42313767 PAW double counting = 61703.54530677 -60081.90584501 entropy T*S EENTRO = 0.00245870 eigenvalues EBANDS = -2275.69336362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85267691 eV energy without entropy = -415.85513562 energy(sigma->0) = -415.85349648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.1187713E+00 (-0.2018960E-03) number of electron 674.0000009 magnetization 0.5544332 augmentation part 200.1813667 magnetization 0.7803541 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.596108 electrons x Angstroem Tr[quadrupol] -14418.831650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010396 eV added-field ion interaction -42.375354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18528E+00 rms(broyden)= 0.18528E+00 rms(prec ) = 0.23946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 21.4656 3.1120 3.1120 2.2304 2.2304 1.9480 1.2524 1.2524 1.2465 1.2465 0.8368 0.8368 0.6962 0.6962 0.6544 0.6544 0.5564 0.5564 0.4857 0.4857 0.3900 0.3900 0.3274 0.3274 0.3161 0.3161 0.1248 0.2754 0.2532 0.2532 0.2312 0.2312 0.1984 0.1883 0.1923 0.1501 0.1740 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.26653163 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402813.70426471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24712386 PAW double counting = 61701.71114377 -60080.07482114 entropy T*S EENTRO = 0.00217547 eigenvalues EBANDS = -2287.15874188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97144821 eV energy without entropy = -415.97362367 energy(sigma->0) = -415.97217336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.1065126E+00 (-0.4100501E-03) number of electron 674.0000009 magnetization 0.4156521 augmentation part 200.1900212 magnetization 0.6142131 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.578920 electrons x Angstroem Tr[quadrupol] -14418.398316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009805 eV added-field ion interaction -39.426277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16075E+00 rms(broyden)= 0.16074E+00 rms(prec ) = 0.20808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 21.6812 3.1302 3.1302 2.6979 2.6979 1.7433 1.5550 1.5550 1.2032 1.2032 0.9835 0.9835 0.7879 0.7879 0.6527 0.6527 0.6150 0.6150 0.4809 0.4809 0.3895 0.3895 0.3678 0.3678 0.1248 0.3135 0.3135 0.2969 0.2609 0.2548 0.2548 0.2316 0.2316 0.1984 0.1883 0.1922 0.1501 0.1739 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.21620017 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402799.89061922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03656137 PAW double counting = 61701.11345784 -60079.52608702 entropy T*S EENTRO = 0.00190951 eigenvalues EBANDS = -2303.76878826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07796083 eV energy without entropy = -416.07987034 energy(sigma->0) = -416.07859733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12785 total energy-change (2. order) :-0.1469315E+00 (-0.1058004E-02) number of electron 674.0000009 magnetization 0.4731297 augmentation part 200.2062185 magnetization 0.6276551 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.553781 electrons x Angstroem Tr[quadrupol] -14417.416404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008972 eV added-field ion interaction -37.714221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10820E+00 rms(broyden)= 0.10820E+00 rms(prec ) = 0.13595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 21.7017 3.1852 3.1852 2.9094 2.9094 1.8720 1.8720 1.6487 1.2060 1.2060 0.9937 0.9937 0.7888 0.7888 0.6527 0.6527 0.6478 0.6478 0.4807 0.4807 0.4609 0.3894 0.3894 0.3653 0.1248 0.3271 0.3109 0.3109 0.2979 0.2560 0.2560 0.2565 0.2315 0.2315 0.1984 0.1883 0.1923 0.1501 0.1739 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.92908876 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402776.09494245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69102279 PAW double counting = 61709.74677232 -60088.34951760 entropy T*S EENTRO = 0.00138914 eigenvalues EBANDS = -2328.88811005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22489231 eV energy without entropy = -416.22628145 energy(sigma->0) = -416.22535536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.2089285E+00 (-0.6573450E-03) number of electron 674.0000009 magnetization 0.7181139 augmentation part 200.2073444 magnetization 0.8128028 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.551764 electrons x Angstroem Tr[quadrupol] -14417.329784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008906 eV added-field ion interaction -26.053114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72491E-01 rms(broyden)= 0.72489E-01 rms(prec ) = 0.86031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 21.6111 3.2065 3.2065 3.3132 3.3132 2.1680 2.1680 1.5827 1.2199 1.2199 1.0141 0.8772 0.8772 0.7875 0.7875 0.6527 0.6527 0.6161 0.6161 0.4797 0.4797 0.3895 0.3895 0.3974 0.1248 0.3398 0.3130 0.3130 0.3203 0.2772 0.2542 0.2542 0.2491 0.2316 0.2316 0.1984 0.1883 0.1923 0.1501 0.1739 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.59026114 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402763.66722777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36716726 PAW double counting = 61715.19643750 -60093.89169898 entropy T*S EENTRO = 0.00084883 eigenvalues EBANDS = -2352.76901358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43382081 eV energy without entropy = -416.43466964 energy(sigma->0) = -416.43410376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12876 total energy-change (2. order) :-0.1885706E+00 (-0.1398638E-02) number of electron 674.0000009 magnetization 0.6002751 augmentation part 200.2013343 magnetization 0.5755177 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.527673 electrons x Angstroem Tr[quadrupol] -14416.352331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008146 eV added-field ion interaction -23.341231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41825E-01 rms(broyden)= 0.41818E-01 rms(prec ) = 0.47308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 21.8927 3.9471 3.2173 3.2173 2.9025 2.3681 2.3681 1.4980 1.2277 1.2277 1.0396 1.0133 1.0133 0.7945 0.7945 0.6527 0.6527 0.6294 0.6294 0.5338 0.4795 0.4795 0.3895 0.3895 0.3641 0.3641 0.1248 0.3131 0.3131 0.3017 0.2667 0.2539 0.2539 0.2478 0.2315 0.2315 0.1984 0.1883 0.1923 0.1501 0.1739 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.30290445 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402744.82612463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03016393 PAW double counting = 61718.91019786 -60097.67102358 entropy T*S EENTRO = 0.00044816 eigenvalues EBANDS = -2374.10836235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62239137 eV energy without entropy = -416.62283954 energy(sigma->0) = -416.62254076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11916 total energy-change (2. order) :-0.9832225E-01 (-0.5089385E-03) number of electron 674.0000009 magnetization 0.3480085 augmentation part 200.2019756 magnetization 0.3131556 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.514533 electrons x Angstroem Tr[quadrupol] -14415.833303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007745 eV added-field ion interaction -22.759994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35488E-01 rms(broyden)= 0.35486E-01 rms(prec ) = 0.39715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 22.0184 4.3482 3.2179 3.2179 2.9487 2.3444 2.3444 1.6666 1.2302 1.2302 1.1090 1.1090 1.0610 0.7972 0.7972 0.6527 0.6527 0.6384 0.6384 0.6258 0.4796 0.4796 0.3895 0.3895 0.4344 0.3539 0.3539 0.1248 0.3128 0.3128 0.2989 0.2669 0.2539 0.2539 0.2450 0.2315 0.2315 0.1984 0.1883 0.1923 0.1501 0.1739 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.88454226 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402735.13299032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88577439 PAW double counting = 61716.35563112 -60095.11285593 entropy T*S EENTRO = 0.00023216 eigenvalues EBANDS = -2384.34045209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72071362 eV energy without entropy = -416.72094578 energy(sigma->0) = -416.72079101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.7898090E-01 (-0.4788417E-03) number of electron 674.0000009 magnetization 0.1323464 augmentation part 200.2031894 magnetization 0.1276457 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.524610 electrons x Angstroem Tr[quadrupol] -14414.571130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008051 eV added-field ion interaction -41.988497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27627E-01 rms(broyden)= 0.27625E-01 rms(prec ) = 0.31090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 22.4384 5.6726 3.2404 3.2404 2.6641 1.9111 1.9111 1.5600 1.0243 1.0243 0.8347 0.8347 0.6966 0.6966 0.6743 0.6743 0.5850 0.5850 0.4742 0.4208 0.4208 0.1239 0.1239 0.3530 0.3530 0.3050 0.3050 0.3168 0.2920 0.1624 0.1651 0.1699 0.1879 0.1906 0.1970 0.2706 0.2362 0.2362 0.2484 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.65573331 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402729.53206775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79671152 PAW double counting = 61714.53569297 -60093.27799931 entropy T*S EENTRO = 0.00007458 eigenvalues EBANDS = -2370.71724462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79969452 eV energy without entropy = -416.79976910 energy(sigma->0) = -416.79971938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12756 total energy-change (2. order) :-0.7829938E-01 (-0.9501956E-03) number of electron 674.0000009 magnetization 0.2213531 augmentation part 200.1904348 magnetization 0.2514366 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.552237 electrons x Angstroem Tr[quadrupol] -14414.001531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008922 eV added-field ion interaction -54.085709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20742E-01 rms(broyden)= 0.20739E-01 rms(prec ) = 0.23564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 22.3008 7.0159 3.2283 3.2283 2.7687 1.8612 1.8612 1.7956 1.0192 1.0192 0.8655 0.8655 0.7094 0.7094 0.6769 0.6769 0.5758 0.5758 0.5145 0.5145 0.4211 0.4211 0.1243 0.1243 0.3548 0.3548 0.3067 0.3067 0.3110 0.2921 0.1620 0.1651 0.1697 0.1878 0.1901 0.1970 0.2683 0.2364 0.2364 0.2495 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.55765078 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402733.83306397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75866545 PAW double counting = 61709.76285131 -60088.39698411 entropy T*S EENTRO = 0.00077213 eigenvalues EBANDS = -2354.46729027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87799390 eV energy without entropy = -416.87876603 energy(sigma->0) = -416.87825128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.3841115E-01 (-0.2638157E-03) number of electron 674.0000009 magnetization 0.2409000 augmentation part 200.1875808 magnetization 0.2396003 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.552060 electrons x Angstroem Tr[quadrupol] -14413.725802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008916 eV added-field ion interaction -55.715474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15124E-01 rms(broyden)= 0.15123E-01 rms(prec ) = 0.15732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 22.1758 8.1715 3.2346 3.2346 2.8895 1.9135 1.9135 1.8272 1.0349 1.0349 0.9475 0.9475 0.7033 0.7033 0.7299 0.7299 0.6257 0.5823 0.5823 0.4635 0.4215 0.4215 0.1280 0.1280 0.3552 0.3552 0.3531 0.3058 0.3058 0.3010 0.2859 0.1612 0.1652 0.1698 0.1878 0.1899 0.1970 0.2678 0.2523 0.2354 0.2354 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.92789174 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402732.14091172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72528950 PAW double counting = 61711.46097086 -60090.07622500 entropy T*S EENTRO = 0.00199058 eigenvalues EBANDS = -2354.55481582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91640506 eV energy without entropy = -416.91839564 energy(sigma->0) = -416.91706858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.4818996E-01 (-0.2432975E-03) number of electron 674.0000009 magnetization 0.1505698 augmentation part 200.1869149 magnetization 0.1250921 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.553749 electrons x Angstroem Tr[quadrupol] -14413.697593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008971 eV added-field ion interaction -54.233788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16456E-01 rms(broyden)= 0.16453E-01 rms(prec ) = 0.20210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 22.2025 8.7106 3.2509 3.2509 2.9387 1.9730 1.9730 1.7601 1.0385 1.0385 1.0720 1.0720 0.7080 0.7080 0.7441 0.7441 0.6254 0.5783 0.5783 0.4994 0.4994 0.4167 0.4167 0.1357 0.1357 0.3594 0.3594 0.3064 0.3064 0.3250 0.2964 0.2836 0.2677 0.2524 0.2442 0.2356 0.2356 0.1591 0.1653 0.1697 0.1970 0.1880 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.40952312 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402731.92498043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68864310 PAW double counting = 61712.99714788 -60091.59826312 entropy T*S EENTRO = 0.00322505 eigenvalues EBANDS = -2356.27929541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96459502 eV energy without entropy = -416.96782007 energy(sigma->0) = -416.96567004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.3224959E-01 (-0.9576572E-04) number of electron 674.0000009 magnetization 0.0157045 augmentation part 200.1895604 magnetization -0.0020951 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.561591 electrons x Angstroem Tr[quadrupol] -14413.761764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009227 eV added-field ion interaction -53.326272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14535E-01 rms(broyden)= 0.14533E-01 rms(prec ) = 0.18525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 22.2551 9.5224 3.2408 3.2408 2.9567 1.9703 1.9703 1.9316 1.4886 1.0411 1.0411 1.0024 0.7281 0.7281 0.7672 0.7672 0.5915 0.5915 0.5839 0.5624 0.5624 0.4173 0.4173 0.4299 0.3528 0.3528 0.1364 0.1364 0.3071 0.3071 0.3151 0.2911 0.2739 0.2650 0.2513 0.2439 0.2361 0.2361 0.1590 0.1654 0.1698 0.1971 0.1880 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.31678310 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402732.46070152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66007211 PAW double counting = 61712.75750006 -60091.35943141 entropy T*S EENTRO = 0.00393368 eigenvalues EBANDS = -2356.65440542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99684461 eV energy without entropy = -417.00077829 energy(sigma->0) = -416.99815584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.4827054E-01 (-0.1104912E-03) number of electron 674.0000009 magnetization -0.0816565 augmentation part 200.1966453 magnetization -0.0770213 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.576847 electrons x Angstroem Tr[quadrupol] -14413.840671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009735 eV added-field ion interaction -53.053834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12523E-01 rms(broyden)= 0.12516E-01 rms(prec ) = 0.14286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 19.1673 9.7538 2.3044 2.3044 2.4687 2.4687 1.9787 1.1533 1.1533 1.0977 0.9691 0.9691 0.7519 0.7519 0.6273 0.6273 0.6072 0.4966 0.4966 0.0976 0.4154 0.4154 0.3819 0.3819 0.1307 0.3425 0.1655 0.1668 0.1707 0.1890 0.1956 0.3020 0.3020 0.2164 0.2865 0.2437 0.2630 0.2626 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.58871308 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402733.31503483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61052450 PAW double counting = 61712.00874180 -60090.61847353 entropy T*S EENTRO = 0.00532039 eigenvalues EBANDS = -2356.06431134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04511515 eV energy without entropy = -417.05043553 energy(sigma->0) = -417.04688861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.2873784E-01 (-0.4588549E-04) number of electron 674.0000009 magnetization 0.0588947 augmentation part 200.1910871 magnetization 0.0963387 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.587999 electrons x Angstroem Tr[quadrupol] -14413.943590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010115 eV added-field ion interaction -52.325133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11689E-01 rms(broyden)= 0.11664E-01 rms(prec ) = 0.13556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 17.8153 11.0643 2.6320 2.6320 2.6446 2.2790 2.1087 1.1610 1.1610 1.0904 0.9844 0.9844 0.7529 0.7529 0.6667 0.6667 0.5806 0.4791 0.4791 0.0851 0.4337 0.4087 0.4087 0.3813 0.1269 0.3469 0.1694 0.1694 0.1654 0.3133 0.3019 0.3019 0.1896 0.1963 0.2106 0.2761 0.2685 0.2490 0.2490 0.2435 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.31703354 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402734.20979415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57437882 PAW double counting = 61710.19817702 -60088.81124929 entropy T*S EENTRO = 0.00535068 eigenvalues EBANDS = -2355.88715438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07385298 eV energy without entropy = -417.07920366 energy(sigma->0) = -417.07563654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.3034935E-01 (-0.5302422E-04) number of electron 674.0000009 magnetization 0.0144499 augmentation part 200.1922579 magnetization 0.0148964 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.586300 electrons x Angstroem Tr[quadrupol] -14413.985897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010056 eV added-field ion interaction -50.424590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74841E-02 rms(broyden)= 0.74813E-02 rms(prec ) = 0.88645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 18.5997 11.2695 2.5701 2.5701 2.7060 2.3179 2.1361 1.2733 1.2733 0.9722 0.9722 0.9955 0.8398 0.7278 0.7278 0.6580 0.5518 0.5518 0.4935 0.4935 0.0849 0.4252 0.4252 0.1272 0.4013 0.3639 0.3639 0.1648 0.1692 0.1692 0.3110 0.3019 0.3019 0.1909 0.2093 0.1968 0.2789 0.2685 0.2542 0.2463 0.2463 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.21763506 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402734.42734888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55313643 PAW double counting = 61712.83568254 -60091.44875912 entropy T*S EENTRO = 0.00560680 eigenvalues EBANDS = -2357.57955997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10420233 eV energy without entropy = -417.10980913 energy(sigma->0) = -417.10607126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9229 total energy-change (2. order) :-0.1183949E-01 (-0.9993059E-05) number of electron 674.0000009 magnetization -0.0612439 augmentation part 200.1937862 magnetization -0.0532351 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.589819 electrons x Angstroem Tr[quadrupol] -14414.019905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010177 eV added-field ion interaction -50.727308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69399E-02 rms(broyden)= 0.69389E-02 rms(prec ) = 0.80380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 18.6487 11.4986 3.3376 2.6080 2.6080 2.5389 1.9673 1.5816 0.9866 0.9866 1.1057 1.1057 1.0614 0.7344 0.7344 0.6445 0.6254 0.6254 0.4809 0.4809 0.0724 0.4742 0.4244 0.4244 0.1441 0.3826 0.3624 0.3624 0.1645 0.1671 0.1685 0.1929 0.1967 0.2085 0.3008 0.3008 0.3055 0.2703 0.2703 0.2512 0.2441 0.2441 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.91479652 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402735.14854026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54280305 PAW double counting = 61712.31632577 -60090.92986371 entropy T*S EENTRO = 0.00560414 eigenvalues EBANDS = -2356.55657212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11604182 eV energy without entropy = -417.12164596 energy(sigma->0) = -417.11790987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) :-0.8027311E-02 (-0.1295331E-04) number of electron 674.0000009 magnetization -0.0574662 augmentation part 200.1844655 magnetization -0.0149908 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.598679 electrons x Angstroem Tr[quadrupol] -14414.084377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010485 eV added-field ion interaction -51.489298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10703E-01 rms(broyden)= 0.10655E-01 rms(prec ) = 0.11441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 18.8789 11.5489 3.3862 2.5820 2.5820 2.5269 1.9706 1.5746 1.1581 1.1581 0.9710 0.9710 1.0335 0.7347 0.7347 0.6492 0.6314 0.6314 0.4847 0.4847 0.0577 0.4774 0.4393 0.4393 0.1186 0.1186 0.4189 0.3885 0.3498 0.1642 0.1667 0.1806 0.1806 0.1962 0.2112 0.3087 0.3087 0.2984 0.2876 0.2710 0.2513 0.2435 0.2435 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.15249837 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.65895809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53407800 PAW double counting = 61710.92538439 -60089.53829771 entropy T*S EENTRO = 0.00481954 eigenvalues EBANDS = -2354.28299842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12406913 eV energy without entropy = -417.12888867 energy(sigma->0) = -417.12567565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7331 total energy-change (2. order) :-0.5200490E-03 (-0.2571066E-05) number of electron 674.0000009 magnetization -0.0177323 augmentation part 200.1857695 magnetization 0.0229306 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.598769 electrons x Angstroem Tr[quadrupol] -14414.084175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010489 eV added-field ion interaction -51.497027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93200E-02 rms(broyden)= 0.93184E-02 rms(prec ) = 0.99883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 14.1396 11.0124 3.3467 2.3378 2.3378 2.4037 1.3653 1.3653 1.0403 1.0403 0.8248 0.8248 0.7083 0.7083 0.7568 0.6546 0.0718 0.5054 0.5054 0.4683 0.4683 0.4397 0.4397 0.3856 0.1410 0.1654 0.1654 0.1697 0.3469 0.1997 0.2140 0.2610 0.2610 0.3036 0.3036 0.2854 0.2348 0.2433 0.2562 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.14476621 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.65329128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53400071 PAW double counting = 61710.79290389 -60089.40541862 entropy T*S EENTRO = 0.00484696 eigenvalues EBANDS = -2354.28180184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12458918 eV energy without entropy = -417.12943614 energy(sigma->0) = -417.12620483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7404 total energy-change (2. order) : 0.8167155E-04 (-0.4405868E-05) number of electron 674.0000009 magnetization -0.0362300 augmentation part 200.1874399 magnetization -0.0125847 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.597544 electrons x Angstroem Tr[quadrupol] -14413.974571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010446 eV added-field ion interaction -53.174542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55653E-02 rms(broyden)= 0.55607E-02 rms(prec ) = 0.69368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 14.1490 11.2600 3.6219 2.3906 2.3906 2.4879 1.3859 1.3859 1.1113 1.1113 0.7759 0.7759 0.8071 0.8071 0.7468 0.6532 0.5088 0.5088 0.5133 0.5133 0.4491 0.4491 0.0717 0.3868 0.1338 0.3500 0.1659 0.1659 0.1705 0.1988 0.2112 0.2112 0.3046 0.3046 0.3017 0.2432 0.2796 0.2682 0.2682 0.2519 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.46729345 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.29616937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53559682 PAW double counting = 61710.94656251 -60089.55771782 entropy T*S EENTRO = 0.00472274 eigenvalues EBANDS = -2352.96420062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12450751 eV energy without entropy = -417.12923025 energy(sigma->0) = -417.12608176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6963 total energy-change (2. order) :-0.1312243E-02 (-0.1897285E-05) number of electron 674.0000009 magnetization -0.0201867 augmentation part 200.1842606 magnetization 0.0121864 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.600499 electrons x Angstroem Tr[quadrupol] -14413.901728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010549 eV added-field ion interaction -55.229092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77498E-02 rms(broyden)= 0.77443E-02 rms(prec ) = 0.94150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 14.1742 11.5707 3.6752 2.3127 2.3127 2.4848 1.4188 1.4188 1.3877 1.3877 0.9985 0.9985 0.8759 0.7142 0.6719 0.6719 0.5933 0.5004 0.5004 0.4905 0.4414 0.4414 0.0700 0.4013 0.3790 0.1361 0.3499 0.1614 0.1685 0.1651 0.1916 0.2006 0.2190 0.2190 0.3110 0.3028 0.2849 0.2394 0.2394 0.2710 0.2571 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.41264015 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.73515169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53480426 PAW double counting = 61710.80483905 -60089.41770792 entropy T*S EENTRO = 0.00440092 eigenvalues EBANDS = -2350.46904930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12581975 eV energy without entropy = -417.13022067 energy(sigma->0) = -417.12728672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6956 total energy-change (2. order) :-0.1930493E-03 (-0.2306543E-05) number of electron 674.0000009 magnetization -0.0060944 augmentation part 200.1844920 magnetization 0.0144154 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.599769 electrons x Angstroem Tr[quadrupol] -14413.897351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010524 eV added-field ion interaction -55.161964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50126E-02 rms(broyden)= 0.50098E-02 rms(prec ) = 0.66237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 14.0391 11.9172 3.8104 2.2472 2.2472 2.3869 1.7062 1.7062 1.3705 1.3119 1.0849 0.9942 0.9942 0.7121 0.6906 0.6906 0.5839 0.5613 0.5221 0.5221 0.4313 0.4313 0.0679 0.4255 0.3862 0.1320 0.3605 0.3413 0.1639 0.1661 0.1713 0.1864 0.2004 0.2412 0.2412 0.2171 0.3068 0.2954 0.2831 0.2677 0.2432 0.2563 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.47979405 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.61348994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53564599 PAW double counting = 61710.76929632 -60089.38144718 entropy T*S EENTRO = 0.00415390 eigenvalues EBANDS = -2350.65937072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12601280 eV energy without entropy = -417.13016670 energy(sigma->0) = -417.12739744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6732 total energy-change (2. order) :-0.3433569E-03 (-0.9444376E-06) number of electron 674.0000009 magnetization 0.0078503 augmentation part 200.1844717 magnetization 0.0231292 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.600777 electrons x Angstroem Tr[quadrupol] -14413.810761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010559 eV added-field ion interaction -57.047167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43679E-02 rms(broyden)= 0.43673E-02 rms(prec ) = 0.57977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 14.0591 12.2844 3.9020 2.2192 2.2192 2.3667 1.8120 1.8120 1.4658 1.2346 1.2346 1.0003 1.0003 0.7137 0.6963 0.6963 0.5974 0.5974 0.5167 0.5167 0.4761 0.4320 0.4320 0.0682 0.4104 0.3917 0.1306 0.3536 0.1648 0.1648 0.1711 0.1855 0.1991 0.2204 0.2418 0.2418 0.3120 0.3019 0.3019 0.2835 0.2679 0.2430 0.2564 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.59455529 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.79321324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53646519 PAW double counting = 61710.77713813 -60089.38811938 entropy T*S EENTRO = 0.00414413 eigenvalues EBANDS = -2348.59673108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12635616 eV energy without entropy = -417.13050029 energy(sigma->0) = -417.12773754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6573 total energy-change (2. order) :-0.8217803E-04 (-0.6608146E-06) number of electron 674.0000009 magnetization 0.0235677 augmentation part 200.1865297 magnetization 0.0281887 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.601208 electrons x Angstroem Tr[quadrupol] -14413.725771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010574 eV added-field ion interaction -58.881886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32939E-02 rms(broyden)= 0.32803E-02 rms(prec ) = 0.38447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 10.5804 10.5804 3.8246 2.5600 1.5081 1.5081 1.5849 1.5849 1.2865 0.9536 0.9536 0.7683 0.7683 0.7850 0.7850 0.6663 0.6015 0.4936 0.4936 0.0701 0.0919 0.4655 0.3378 0.3378 0.3700 0.3700 0.1655 0.1723 0.1822 0.1959 0.1959 0.3409 0.3256 0.3034 0.2951 0.2753 0.2583 0.2430 0.2430 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.75982101 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402736.94169051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53781455 PAW double counting = 61710.88533318 -60089.49553220 entropy T*S EENTRO = 0.00425511 eigenvalues EBANDS = -2346.61584426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12643834 eV energy without entropy = -417.13069344 energy(sigma->0) = -417.12785671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6389 total energy-change (2. order) : 0.8210634E-04 (-0.8458654E-06) number of electron 674.0000009 magnetization 0.0120169 augmentation part 200.1891074 magnetization 0.0099386 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.601610 electrons x Angstroem Tr[quadrupol] -14413.737474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010588 eV added-field ion interaction -58.921280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39605E-02 rms(broyden)= 0.39469E-02 rms(prec ) = 0.41150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 11.5386 9.1804 3.8594 2.5281 1.5637 1.5637 1.6716 1.5023 1.5023 0.9366 0.9366 0.7974 0.7974 0.7965 0.7965 0.6669 0.5928 0.5065 0.5065 0.4529 0.4529 0.4583 0.0745 0.0745 0.3810 0.3698 0.3399 0.1816 0.1816 0.1655 0.1738 0.1859 0.3125 0.3023 0.2890 0.2750 0.2570 0.2570 0.2374 0.2409 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.72041262 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402737.27550416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53940969 PAW double counting = 61711.28642920 -60089.89696372 entropy T*S EENTRO = 0.00461193 eigenvalues EBANDS = -2346.24415658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12635623 eV energy without entropy = -417.13096816 energy(sigma->0) = -417.12789354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6429 total energy-change (2. order) :-0.2842460E-03 (-0.6067049E-06) number of electron 674.0000009 magnetization -0.0014217 augmentation part 200.1886811 magnetization 0.0041831 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.603248 electrons x Angstroem Tr[quadrupol] -14413.750581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010646 eV added-field ion interaction -59.081660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16089E-02 rms(broyden)= 0.16053E-02 rms(prec ) = 0.18083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 11.9790 8.1538 3.8926 2.2865 2.2865 1.8615 1.8615 1.5082 1.5082 0.9265 0.9265 0.8292 0.8292 0.8342 0.8342 0.7228 0.5938 0.5717 0.0544 0.4688 0.4688 0.4977 0.0862 0.4306 0.4306 0.3839 0.3475 0.1655 0.1754 0.1754 0.1789 0.1858 0.2029 0.3158 0.3158 0.2871 0.2871 0.2745 0.2588 0.2391 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.55997527 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402737.61054470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53871094 PAW double counting = 61711.14737016 -60089.75780580 entropy T*S EENTRO = 0.00473104 eigenvalues EBANDS = -2345.74848217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12664048 eV energy without entropy = -417.13137152 energy(sigma->0) = -417.12821749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6765 total energy-change (2. order) :-0.3678345E-03 (-0.8685745E-06) number of electron 674.0000009 magnetization -0.0009667 augmentation part 200.1877428 magnetization 0.0136864 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.605813 electrons x Angstroem Tr[quadrupol] -14413.680329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010737 eV added-field ion interaction -61.140357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24831E-02 rms(broyden)= 0.24739E-02 rms(prec ) = 0.24920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 11.9007 8.5239 3.9256 2.4494 2.4494 1.7823 1.7823 1.5035 1.5035 0.9247 0.9247 0.8454 0.8454 0.8704 0.8704 0.8180 0.0411 0.5867 0.5867 0.5001 0.5001 0.4446 0.4446 0.4760 0.1051 0.3845 0.1766 0.1766 0.1653 0.1712 0.1808 0.1866 0.3442 0.3489 0.3126 0.2253 0.2970 0.2845 0.2753 0.2580 0.2580 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.50118788 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.15462501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53820144 PAW double counting = 61710.96323714 -60089.57346051 entropy T*S EENTRO = 0.00481541 eigenvalues EBANDS = -2343.14576944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12700831 eV energy without entropy = -417.13182372 energy(sigma->0) = -417.12861345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) :-0.1259027E-04 (-0.2927491E-06) number of electron 674.0000009 magnetization -0.0053368 augmentation part 200.1881359 magnetization 0.0062003 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.606337 electrons x Angstroem Tr[quadrupol] -14413.687710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010755 eV added-field ion interaction -61.193287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12779E-02 rms(broyden)= 0.12770E-02 rms(prec ) = 0.13880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 11.9788 8.3773 4.0892 2.5270 2.5270 1.7906 1.7906 1.5059 1.5059 0.9582 0.9582 0.9159 0.9159 0.8589 0.8589 0.8069 0.6096 0.6096 0.0349 0.4674 0.4674 0.5099 0.5099 0.4786 0.1050 0.3868 0.3868 0.1802 0.1802 0.1654 0.1728 0.1728 0.1864 0.3485 0.3182 0.3153 0.2358 0.2413 0.2422 0.2619 0.2619 0.2945 0.2644 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.44823879 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.30522611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53868456 PAW double counting = 61710.84452549 -60089.45444696 entropy T*S EENTRO = 0.00476752 eigenvalues EBANDS = -2342.94296898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12702090 eV energy without entropy = -417.13178842 energy(sigma->0) = -417.12861008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5367 total energy-change (2. order) :-0.8422494E-04 (-0.1691409E-06) number of electron 674.0000009 magnetization -0.0004660 augmentation part 200.1884522 magnetization 0.0109763 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.605332 electrons x Angstroem Tr[quadrupol] -14415.162154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010720 eV added-field ion interaction -32.194650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19354E-02 rms(broyden)= 0.19347E-02 rms(prec ) = 0.27022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 10.3573 10.3573 3.6961 2.0977 2.0977 1.5987 1.5987 1.6298 1.3853 0.9403 0.9403 0.8340 0.8340 0.6895 0.0039 0.5715 0.5715 0.4994 0.4994 0.4665 0.4665 0.1125 0.4166 0.4166 0.3948 0.1652 0.1708 0.1765 0.1830 0.2119 0.2119 0.3463 0.3203 0.3099 0.2872 0.2750 0.2581 0.2452 0.2452 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.44691169 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.46159680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53840212 PAW double counting = 61710.76679765 -60089.37692779 entropy T*S EENTRO = 0.00477688 eigenvalues EBANDS = -2371.78487366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12710513 eV energy without entropy = -417.13188200 energy(sigma->0) = -417.12869742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) : 0.2281975E-04 (-0.3744742E-07) number of electron 674.0000009 magnetization -0.0019911 augmentation part 200.1880618 magnetization 0.0087129 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.605123 electrons x Angstroem Tr[quadrupol] -14415.894659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010712 eV added-field ion interaction -17.739903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14335E-02 rms(broyden)= 0.14329E-02 rms(prec ) = 0.19575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 10.5006 10.2928 3.7168 2.2524 2.0821 1.6059 1.6059 1.6987 1.3855 1.0004 1.0004 0.8355 0.8355 0.7315 0.0038 0.5894 0.5894 0.5590 0.5590 0.4895 0.4895 0.1162 0.4076 0.4076 0.3725 0.3725 0.2044 0.2044 0.1651 0.1712 0.1752 0.1830 0.3540 0.3246 0.3105 0.2883 0.2739 0.2581 0.2545 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.90166582 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.46942121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53856555 PAW double counting = 61710.80186674 -60089.41176376 entropy T*S EENTRO = 0.00474002 eigenvalues EBANDS = -2386.23214026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12708231 eV energy without entropy = -417.13182233 energy(sigma->0) = -417.12866231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3409 total energy-change (2. order) :-0.3304117E-04 (-0.3084305E-07) number of electron 674.0000009 magnetization -0.0019067 augmentation part 200.1871658 magnetization 0.0113467 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.605805 electrons x Angstroem Tr[quadrupol] -14416.263463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010737 eV added-field ion interaction -10.529947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17570E-02 rms(broyden)= 0.17536E-02 rms(prec ) = 0.17940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 10.5428 10.5428 3.7436 2.3313 2.0762 1.6719 1.6719 1.7312 1.4653 1.0697 1.0697 0.9062 0.8043 0.8043 0.0023 0.6186 0.5946 0.5946 0.5317 0.4853 0.4853 0.1170 0.4675 0.3934 0.3934 0.4121 0.2059 0.2059 0.1651 0.1701 0.1765 0.1832 0.3505 0.3260 0.3164 0.2957 0.2828 0.2733 0.2591 0.2468 0.2468 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11159763 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.48710836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53840539 PAW double counting = 61710.79230435 -60089.40229139 entropy T*S EENTRO = 0.00467795 eigenvalues EBANDS = -2393.42410571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12711535 eV energy without entropy = -417.13179330 energy(sigma->0) = -417.12867466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5545 total energy-change (2. order) : 0.8715069E-06 (-0.2209252E-06) number of electron 674.0000009 magnetization -0.0019067 augmentation part 200.1871658 magnetization 0.0113467 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.606748 electrons x Angstroem Tr[quadrupol] -14416.356677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010770 eV added-field ion interaction -8.736033 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90547810 Ewald energy TEWEN = 352693.78877148 -Hartree energ DENC = -402738.46795440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53853358 PAW double counting = 61710.78413097 -60089.39437248 entropy T*S EENTRO = 0.00458892 eigenvalues EBANDS = -2395.23692396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12711448 eV energy without entropy = -417.13170340 energy(sigma->0) = -417.12864412 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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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 !!! | | | | 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) -37.69792 E6 (eV) : -19.9306 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 388327.89721387577.83520************ -489.36049 -177.62816 62.80212 Hartree398675.35020398080.22654************ -305.27714 -120.75953 83.79462 E(xc) -2990.68848 -2991.28176 -3010.12516 -0.71175 -0.21568 -0.11501 Local ************************805030.88458 775.14579 299.63445 -143.08715 n-local 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0.335E+01 -.681E+01 -.426E-04 -.300E-02 0.167E-01 ----------------------------------------------------------------------------------------------- -.560E+02 0.433E+00 -.241E+02 0.114E-12 0.568E-13 0.155E-10 0.560E+02 -.455E+00 0.281E+02 -.549E-02 0.213E-01 -.401E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36633 0.01686 0.001352 -0.002606 -0.011003 9.61937 8.76647 0.01341 -0.002623 0.001133 -0.009322 8.23328 6.36686 0.01228 0.000244 -0.001146 -0.015545 6.84535 8.76750 0.01889 -0.000038 0.000411 -0.014285 12.38975 3.96398 0.01785 0.003271 -0.004327 -0.009967 11.00563 1.56202 0.02721 0.002512 -0.003280 -0.008238 9.61946 3.96373 0.01651 0.000554 -0.003458 -0.014978 2.69115 1.56648 0.02242 0.000548 -0.001256 -0.008161 15.16107 8.76635 0.02376 0.000810 -0.001698 -0.013566 13.77293 6.36717 0.01408 0.001100 -0.003000 -0.005148 12.38901 8.76475 0.02085 0.002131 -0.003189 -0.003365 5.45927 6.36673 0.01044 -0.001117 0.000874 -0.012825 8.23218 1.56125 0.02353 0.001357 -0.004995 -0.008483 6.84720 3.96313 0.01379 -0.000777 -0.002206 -0.016306 5.46080 1.56317 0.02735 -0.001173 -0.000605 0.001613 4.07440 3.96375 0.01695 0.000394 -0.002413 0.001134 12.39020 7.16194 2.31645 0.002211 0.000470 -0.010003 11.00775 4.75970 2.30968 0.003748 0.003521 -0.022743 9.62131 7.16572 2.30819 0.004567 0.001299 -0.023293 13.77787 4.76176 2.30928 0.005212 0.001335 -0.007334 11.00626 9.56260 2.32112 0.004631 0.005922 -0.012581 4.08437 2.36716 2.32830 0.016535 0.010854 0.019567 8.23739 9.56994 2.31014 0.003428 0.009183 -0.015905 12.39901 2.36242 2.32193 0.007125 0.004296 -0.011956 8.23453 4.76101 2.30213 0.001581 -0.001898 -0.023284 6.84664 7.16335 2.30259 0.000541 -0.000866 -0.032757 5.46237 4.76074 2.30430 0.003738 -0.004624 -0.005973 15.16101 7.16083 2.30975 -0.000215 -0.000506 -0.015834 9.62041 2.35886 2.31576 -0.003950 0.004124 -0.021258 13.77510 9.56237 2.32286 -0.000195 0.003599 -0.010337 6.84786 2.36276 2.32014 -0.001847 0.008064 -0.002341 16.54954 9.56136 2.32526 -0.000746 0.008594 -0.018757 5.47186 3.16297 4.58912 0.028686 0.021450 0.049335 4.07275 5.55769 4.55352 0.000398 0.003107 -0.008556 2.69592 3.15888 4.58360 0.015791 0.005529 -0.005194 12.38887 5.55456 4.56701 0.006470 0.003844 -0.014738 6.84741 0.75946 4.58519 -0.000828 0.002019 -0.009672 11.00557 7.96258 4.57645 0.003719 0.006962 -0.018434 4.07745 0.76395 4.58187 0.007941 0.012655 -0.014194 13.77778 7.96558 4.57279 0.006251 0.005848 -0.011553 9.62736 5.55864 4.55288 0.010780 0.002249 -0.039819 8.23927 3.15536 4.56156 0.008563 0.002388 -0.019237 6.85326 5.56168 4.54201 0.004882 0.019411 -0.025425 11.01409 3.14829 4.56628 0.013661 -0.000482 -0.038923 8.23310 7.98040 4.54897 -0.001286 0.029787 -0.054219 1.30647 0.76255 4.58258 0.007110 0.012495 -0.012975 5.46255 7.96492 4.56799 0.002058 0.021004 -0.037959 9.62135 0.75909 4.58357 0.003404 0.009087 -0.018330 6.84674 3.95563 6.83969 -0.004814 0.004156 -0.016799 5.45777 1.54715 6.88810 -0.008362 -0.016101 0.009713 4.05742 3.96326 6.86535 -0.023438 0.020030 0.031358 8.23667 1.55253 6.87928 0.011097 -0.006430 -0.016829 5.46298 6.37675 6.81433 -0.007283 0.043908 -0.036596 15.15972 8.76134 6.88491 0.003201 0.014930 -0.007327 13.76225 6.36811 6.84528 0.003978 0.012355 0.006839 12.38969 8.76136 6.88401 0.007306 0.004615 -0.002614 2.68665 1.55378 6.88644 0.008966 0.012628 -0.001350 12.38690 3.95732 6.87465 0.020829 0.008913 -0.005842 11.00538 1.55438 6.88575 0.014879 0.004132 -0.011390 9.64677 3.95445 6.83352 0.058730 0.007866 -0.073192 9.62166 8.76582 6.87590 0.017209 0.031301 -0.007062 8.26103 6.39858 6.79779 0.046736 0.076842 -0.075765 6.85093 8.76538 6.87582 0.000476 0.026945 -0.011217 11.00820 6.36171 6.87197 0.023474 0.013571 -0.010642 8.21651 3.94750 9.28505 0.157913 -0.286660 0.156867 8.11531 5.38712 8.76487 -0.274467 0.056056 -0.001625 5.57640 4.85393 9.50305 0.160243 0.014447 0.000430 4.67140 6.10008 9.47051 -0.115726 0.036520 -0.026104 7.54856 4.63581 9.10380 -0.283754 0.053790 -0.396169 4.64856 5.13053 9.35826 -0.097710 -0.094428 0.174250 8.73219 3.62967 11.17096 -0.418143 0.000880 0.650997 6.58274 4.88741 11.55881 -0.055842 0.157879 0.321574 7.54527 3.89995 11.99016 0.581989 -0.377099 -0.008376 ----------------------------------------------------------------------------------- total drift: -0.000103 -0.000133 -0.003317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8250365200 eV energy without entropy= -454.8296254403 energy(sigma->0) = -454.82656616 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.203 7.791 11 0.375 0.214 7.201 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 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.366 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 7.831 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 7.837 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 7.199 7.840 42 0.366 0.274 7.199 7.840 43 0.367 0.275 7.200 7.842 44 0.366 0.275 7.199 7.840 45 0.367 0.274 7.202 7.843 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 0.359 0.225 7.202 7.785 50 0.374 0.212 7.209 7.795 51 0.363 0.211 7.209 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.217 7.806 54 0.375 0.215 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 7.204 7.793 58 0.376 0.216 7.203 7.794 59 0.376 0.215 7.203 7.793 60 0.377 0.218 7.217 7.813 61 0.377 0.218 7.200 7.795 62 0.385 0.226 7.224 7.834 63 0.376 0.216 7.203 7.795 64 0.376 0.217 7.203 7.795 65 1.170 0.660 0.364 2.195 66 1.152 0.656 0.344 2.152 67 1.168 0.655 0.353 2.176 68 1.180 0.631 0.352 2.162 69 0.149 0.639 0.000 0.788 70 0.148 0.638 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.156 0.622 0.000 0.778 73 0.522 0.697 0.108 1.327 -------------------------------------------------- tot 29.49 21.46 462.39 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.001 0.001 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 0.001 0.001 24 0.000 -0.000 0.001 0.001 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 0.001 0.001 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.001 0.001 33 -0.000 0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.001 0.001 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 0.001 0.001 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.001 0.001 47 0.000 -0.000 0.001 0.001 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.001 0.001 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.001 0.001 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 -0.001 -0.000 -0.001 72 -0.000 -0.001 -0.000 -0.001 73 -0.000 -0.003 -0.000 -0.003 -------------------------------------------------- tot 0.00 -0.00 0.02 0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5655.594 User time (sec): 5149.715 System time (sec): 505.879 Elapsed time (sec): 5658.111 Maximum memory used (kb): 217108. Average memory used (kb): N/A Minor page faults: 148790 Major page faults: 0 Voluntary context switches: 3408