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 08:48:16 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 0.079- 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 29 2.77 18 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 27 2.77 26 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 48 2.77 29 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 29 2.77 21 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 2.78 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 2.78 23 2.78 61 2.80 50 2.80 57 2.80 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 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 2.78 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 42 2.78 47 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 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 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 0.913 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 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 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 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.21 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 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.82 65 0.536 0.412 0.320- 69 0.99 66 1.53 66 0.452 0.561 0.302- 69 1.00 65 1.53 62 2.21 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 0.438 0.483 0.313- 65 0.99 66 1.00 70 0.152 0.534 0.322- 68 0.98 67 0.98 71 0.598 0.378 0.385- 72 0.340 0.508 0.398- 73 0.478 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) 0.660979100 0.663047940 0.000579310 0.411118870 0.913023680 0.000465260 0.411053780 0.663105400 0.000415340 0.160858550 0.913130360 0.000649030 0.911093500 0.412843420 0.000611240 0.911327010 0.162678560 0.000935750 0.661229680 0.412816650 0.000562590 0.161152440 0.163148870 0.000772760 0.910974060 0.913010970 0.000819890 0.910702120 0.663138350 0.000485520 0.661024080 0.912843710 0.000722810 0.160863170 0.663088300 0.000359820 0.661209510 0.162605680 0.000810160 0.411206550 0.412760980 0.000471830 0.411144200 0.162798620 0.000940730 0.161080700 0.412829280 0.000576950 0.744598580 0.745910930 0.079731660 0.744997810 0.495719590 0.079491610 0.494647270 0.746309040 0.079443290 0.994751220 0.495935930 0.079486430 0.494748770 0.995947160 0.079894080 0.245109850 0.246540080 0.080130580 0.244620070 0.996708390 0.079514600 0.995316510 0.246051320 0.079921810 0.494780950 0.495865060 0.079236170 0.244519650 0.746056050 0.079259880 0.244767350 0.495842540 0.079312450 0.994571370 0.745798500 0.079503670 0.744879960 0.245683000 0.079710110 0.744511550 0.995915550 0.079952770 0.494613300 0.246086970 0.079854280 0.994808500 0.995807580 0.080035870 0.328844160 0.329429700 0.157962100 0.077934030 0.578833680 0.156739860 0.078664030 0.329004060 0.157771600 0.828178650 0.578509730 0.157192280 0.578067910 0.079107950 0.157822540 0.578008690 0.829312970 0.157516590 0.327986040 0.079560720 0.157705240 0.827900620 0.829608650 0.157397260 0.578860900 0.578943100 0.156710320 0.578783940 0.328645670 0.157013940 0.328530650 0.579214350 0.156342200 0.829455210 0.327915280 0.157170310 0.327043790 0.831109100 0.156585720 0.078120430 0.079415590 0.157727090 0.077941440 0.829524330 0.157231200 0.828264740 0.079069560 0.157765310 0.411547810 0.411993630 0.235454830 0.411709070 0.161163050 0.237081830 0.159629860 0.412777170 0.236305830 0.662063520 0.161712910 0.236791400 0.160670700 0.664135780 0.234553490 0.911112700 0.912487000 0.236976220 0.909694740 0.663230010 0.235618550 0.661248890 0.912510620 0.236942950 0.161418640 0.161825400 0.237022390 0.911161220 0.412161280 0.236614800 0.911685460 0.161901180 0.236996710 0.664171560 0.411849810 0.235208160 0.411360850 0.912915450 0.236658380 0.411895610 0.666431690 0.233971550 0.161491000 0.912878670 0.236658970 0.661591470 0.662557660 0.236518690 0.535665840 0.411539240 0.319554720 0.451681470 0.561267430 0.301588770 0.250241120 0.505802950 0.327144130 0.103653170 0.635478980 0.326050240 0.438201430 0.483177620 0.312918710 0.151997620 0.534370860 0.322098670 0.597926150 0.377740110 0.384925150 0.340382170 0.508154040 0.397758770 0.478116770 0.406004030 0.413055710 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) 0.66097910 0.66304794 0.00057931 0.41111887 0.91302368 0.00046526 0.41105378 0.66310540 0.00041534 0.16085855 0.91313036 0.00064903 0.91109350 0.41284342 0.00061124 0.91132701 0.16267856 0.00093575 0.66122968 0.41281665 0.00056259 0.16115244 0.16314887 0.00077276 0.91097406 0.91301097 0.00081989 0.91070212 0.66313835 0.00048552 0.66102408 0.91284371 0.00072281 0.16086317 0.66308830 0.00035982 0.66120951 0.16260568 0.00081016 0.41120655 0.41276098 0.00047183 0.41114420 0.16279862 0.00094073 0.16108070 0.41282928 0.00057695 0.74459858 0.74591093 0.07973166 0.74499781 0.49571959 0.07949161 0.49464727 0.74630904 0.07944329 0.99475122 0.49593593 0.07948643 0.49474877 0.99594716 0.07989408 0.24510985 0.24654008 0.08013058 0.24462007 0.99670839 0.07951460 0.99531651 0.24605132 0.07992181 0.49478095 0.49586506 0.07923617 0.24451965 0.74605605 0.07925988 0.24476735 0.49584254 0.07931245 0.99457137 0.74579850 0.07950367 0.74487996 0.24568300 0.07971011 0.74451155 0.99591555 0.07995277 0.49461330 0.24608697 0.07985428 0.99480850 0.99580758 0.08003587 0.32884416 0.32942970 0.15796210 0.07793403 0.57883368 0.15673986 0.07866403 0.32900406 0.15777160 0.82817865 0.57850973 0.15719228 0.57806791 0.07910795 0.15782254 0.57800869 0.82931297 0.15751659 0.32798604 0.07956072 0.15770524 0.82790062 0.82960865 0.15739726 0.57886090 0.57894310 0.15671032 0.57878394 0.32864567 0.15701394 0.32853065 0.57921435 0.15634220 0.82945521 0.32791528 0.15717031 0.32704379 0.83110910 0.15658572 0.07812043 0.07941559 0.15772709 0.07794144 0.82952433 0.15723120 0.82826474 0.07906956 0.15776531 0.41154781 0.41199363 0.23545483 0.41170907 0.16116305 0.23708183 0.15962986 0.41277717 0.23630583 0.66206352 0.16171291 0.23679140 0.16067070 0.66413578 0.23455349 0.91111270 0.91248700 0.23697622 0.90969474 0.66323001 0.23561855 0.66124889 0.91251062 0.23694295 0.16141864 0.16182540 0.23702239 0.91116122 0.41216128 0.23661480 0.91168546 0.16190118 0.23699671 0.66417156 0.41184981 0.23520816 0.41136085 0.91291545 0.23665838 0.41189561 0.66643169 0.23397155 0.16149100 0.91287867 0.23665897 0.66159147 0.66255766 0.23651869 0.53566584 0.41153924 0.31955472 0.45168147 0.56126743 0.30158877 0.25024112 0.50580295 0.32714413 0.10365317 0.63547898 0.32605024 0.43820143 0.48317762 0.31291871 0.15199762 0.53437086 0.32209867 0.59792615 0.37774011 0.38492515 0.34038217 0.50815404 0.39775877 0.47811677 0.40600403 0.41305571 position of ions in cartesian coordinates (Angst): 11.00378129 6.36627900 0.01683035 9.61933396 8.76643019 0.01351693 8.23320300 6.36683070 0.01206663 6.84531440 8.76745448 0.01885589 12.38977835 3.96393117 0.01775800 11.00559103 1.56196413 0.02718579 9.61941497 3.96367413 0.01634460 2.69108835 1.56647983 0.02245054 15.16110760 8.76630815 0.02381978 13.77293642 6.36714707 0.01410553 12.38901017 8.76470220 0.02099937 5.45927013 6.36666652 0.01045364 8.23215952 1.56126437 0.02353710 6.84712514 3.96313962 0.01370780 5.46078019 1.56311689 0.02733048 4.07438367 3.96379540 0.01676179 12.39020882 7.16189102 2.31639701 11.00771203 4.75966974 2.30942298 9.62123075 7.16571349 2.30801916 13.77790218 4.76174693 2.30927248 11.00621234 9.56262301 2.32111570 4.08419063 2.36716358 2.32798660 8.23728050 9.56993199 2.31009089 12.39894682 2.36247073 2.32192132 8.23438934 4.76106647 2.30200183 6.84668861 7.16328440 2.30269066 5.46238892 4.76085025 2.30421795 15.16100869 7.16081152 2.30977335 9.62034028 2.35893429 2.31577093 13.77513187 9.56231950 2.32282079 6.84789844 2.36281302 2.31995941 16.54955040 9.56128283 2.32523504 5.47203889 3.16303129 4.58917995 4.07278190 5.55769271 4.55367093 2.69595750 3.15894449 4.58364547 12.38887256 5.55458229 4.56681483 6.84751155 0.75955787 4.58512540 11.00557849 7.96267875 4.57623681 4.07738898 0.76390516 4.58171755 13.77774421 7.96551773 4.57276999 9.62711417 5.55874331 4.55281272 8.23874981 3.15550340 4.56163362 6.85323159 5.56134772 4.54211795 11.01386802 3.14849053 4.56617654 8.23311270 7.97992436 4.54919279 1.30634963 0.76251169 4.58235235 5.46255497 7.96470813 4.56794555 9.62120577 0.75918927 4.58346273 6.84665489 3.95577188 6.84053064 5.45797615 1.54741291 6.88779892 4.05800949 3.96329506 6.86525425 8.23667882 1.55269241 6.87936123 5.46294289 6.37672393 6.81434454 15.15974009 8.76127724 6.88473069 13.76227581 6.36802715 6.84528710 12.38965615 8.76150402 6.88376412 2.68670309 1.55377248 6.88607204 12.38674775 3.95738157 6.87423057 11.00525577 1.55450009 6.88532598 9.64667167 3.95439098 6.83336429 9.62141680 8.76539101 6.87549667 8.26097540 6.39876820 6.79743778 6.85093108 8.76503787 6.87551381 11.00785274 6.36157156 6.87143834 8.22022008 3.95140903 9.28383527 8.11910447 5.38902972 8.76188109 5.57829109 4.85648549 9.50432593 4.67193777 6.10157462 9.47254579 7.53676572 4.63924755 9.09104317 4.64744007 5.13078132 9.35774315 8.72313010 3.62688545 11.18300391 6.59070897 4.87905956 11.55585152 7.55149519 3.89826251 12.00026452 -------------------------------------------------------------------------------------------------------- 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) : 0.4223725E+04 (-0.2538327E+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] -14410.854665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634491 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403181.61654703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67225008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00162145 eigenvalues EBANDS = 2466.75019597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.72533460 eV energy without entropy = 4223.72371315 energy(sigma->0) = 4223.72479412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328160E+04 (-0.3923366E+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] -14410.854665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634491 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403181.61654703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67225008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00259903 eigenvalues EBANDS = -1861.41127729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.43516107 eV energy without entropy = -104.43776010 energy(sigma->0) = -104.43602742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3228520E+03 (-0.3015346E+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] -14410.854665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634491 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403181.61654703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67225008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01028188 eigenvalues EBANDS = -2184.27100240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.28720334 eV energy without entropy = -427.29748521 energy(sigma->0) = -427.29063063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8390808E+01 (-0.8294469E+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] -14410.854665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634491 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403181.61654703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67225008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01238834 eigenvalues EBANDS = -2192.66391732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.67801180 eV energy without entropy = -435.69040014 energy(sigma->0) = -435.68214124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2968506E+00 (-0.2960900E+00) number of electron 674.0000008 magnetization 69.8758921 augmentation part 188.3491147 magnetization 53.5941519 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.854665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99683E+01 rms(broyden)= 0.99679E+01 rms(prec ) = 0.10044E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634491 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403181.61654703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67225008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01245133 eigenvalues EBANDS = -2192.96083091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.97486240 eV energy without entropy = -435.98731373 energy(sigma->0) = -435.97901284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4701436E+02 (-0.1113218E+02) number of electron 674.0000009 magnetization 67.1723092 augmentation part 199.3270680 magnetization 50.3760317 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.793458 electrons x Angstroem Tr[quadrupol] -14397.906046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018418 eV added-field ion interaction 9.057663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73116E+01 rms(broyden)= 0.73110E+01 rms(prec ) = 0.78367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.69152635 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402348.78378766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05111374 PAW double counting = 52088.22590530 -50380.19230535 entropy T*S EENTRO = 0.01333292 eigenvalues EBANDS = -2902.37583250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96050169 eV energy without entropy = -388.97383461 energy(sigma->0) = -388.96494599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.4133835E+03 (-0.4422483E+02) number of electron 674.0000008 magnetization 65.6416651 augmentation part 181.3811764 magnetization 47.4473782 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.466710 electrons x Angstroem Tr[quadrupol] -14404.572270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.223389 eV added-field ion interaction -343.938406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14889E+02 rms(broyden)= 0.14888E+02 rms(prec ) = 0.20119E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6025 1.0570 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.49048592 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403156.73285923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23969555 PAW double counting = 56004.53326462 -54329.21897308 entropy T*S EENTRO = -0.00334149 eigenvalues EBANDS = -2113.06180496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -802.34398715 eV energy without entropy = -802.34064566 energy(sigma->0) = -802.34287332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10031 total energy-change (2. order) : 0.3042572E+03 (-0.1164045E+02) number of electron 674.0000009 magnetization 62.7965645 augmentation part 195.9191419 magnetization 50.6904652 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.438256 electrons x Angstroem Tr[quadrupol] -14412.789246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173923 eV added-field ion interaction 107.856665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91417E+01 rms(broyden)= 0.91413E+01 rms(prec ) = 0.10293E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6264 1.3945 0.3250 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.33502368 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402877.23769549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31141241 PAW double counting = 57947.38061008 -56296.53872608 entropy T*S EENTRO = -0.01511368 eigenvalues EBANDS = -2516.73188118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.08682474 eV energy without entropy = -498.07171105 energy(sigma->0) = -498.08178684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.7997981E+02 (-0.6661019E+01) number of electron 674.0000009 magnetization 60.2937298 augmentation part 200.6716010 magnetization 49.2082948 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.245784 electrons x Angstroem Tr[quadrupol] -14389.808993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001767 eV added-field ion interaction -8.672308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57201E+01 rms(broyden)= 0.57199E+01 rms(prec ) = 0.75847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.6933 0.6508 0.3779 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.97820621 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402247.45006972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92542972 PAW double counting = 60752.32109470 -59131.58791786 entropy T*S EENTRO = -0.02189563 eigenvalues EBANDS = -2924.68141174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.10701879 eV energy without entropy = -418.08512316 energy(sigma->0) = -418.09972025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) : 0.1780553E+02 (-0.4183509E+01) number of electron 674.0000009 magnetization 58.5223737 augmentation part 199.6357061 magnetization 44.3980124 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.771251 electrons x Angstroem Tr[quadrupol] -14420.158571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.224672 eV added-field ion interaction -97.781715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45250E+01 rms(broyden)= 0.45246E+01 rms(prec ) = 0.66362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 1.8036 0.5989 0.5989 0.3466 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.64589371 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402997.65680219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45486820 PAW double counting = 61248.75555008 -59620.60969099 entropy T*S EENTRO = -0.00194792 eigenvalues EBANDS = -2076.29890543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.30148903 eV energy without entropy = -400.29954111 energy(sigma->0) = -400.30083972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.1245468E+02 (-0.2536420E+01) number of electron 674.0000009 magnetization 56.8432737 augmentation part 199.2576103 magnetization 40.1946529 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.215878 electrons x Angstroem Tr[quadrupol] -14434.586711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043249 eV added-field ion interaction -57.412257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44623E+01 rms(broyden)= 0.44620E+01 rms(prec ) = 0.55526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 2.0910 0.7008 0.4460 0.4460 0.1260 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.19677560 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403268.33864147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.12375109 PAW double counting = 61676.72033344 -60049.62362227 entropy T*S EENTRO = -0.01931506 eigenvalues EBANDS = -1836.31563855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.84681170 eV energy without entropy = -387.82749664 energy(sigma->0) = -387.84037334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10009 total energy-change (2. order) : 0.1356808E+02 (-0.8035037E+00) number of electron 674.0000009 magnetization 55.7606287 augmentation part 200.3730831 magnetization 39.2199433 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.433213 electrons x Angstroem Tr[quadrupol] -14427.142644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005490 eV added-field ion interaction -20.455804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30319E+01 rms(broyden)= 0.30313E+01 rms(prec ) = 0.38793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0843 0.5671 0.5671 0.4283 0.4283 0.1252 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.19098661 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -403073.43381592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.93913540 PAW double counting = 62362.97661142 -60744.72958043 entropy T*S EENTRO = 0.00183910 eigenvalues EBANDS = -2044.63345335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27873165 eV energy without entropy = -374.28057074 energy(sigma->0) = -374.27934468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.1413976E+00 (-0.3624027E+00) number of electron 674.0000009 magnetization 55.1086035 augmentation part 200.8161637 magnetization 39.3735572 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.064133 electrons x Angstroem Tr[quadrupol] -14420.702793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -1.880194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23722E+01 rms(broyden)= 0.23722E+01 rms(prec ) = 0.30184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6011 2.0852 0.4895 0.4895 0.5210 0.4795 0.3928 0.1254 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.77196666 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402925.44303679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39896188 PAW double counting = 62305.29240813 -60687.63735220 entropy T*S EENTRO = -0.00379538 eigenvalues EBANDS = -2207.92603189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.13733408 eV energy without entropy = -374.13353870 energy(sigma->0) = -374.13606895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) : 0.1568763E+01 (-0.1335915E+00) number of electron 674.0000009 magnetization 53.7316102 augmentation part 200.9342027 magnetization 37.8904133 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.013774 electrons x Angstroem Tr[quadrupol] -14417.617692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.527090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15831E+01 rms(broyden)= 0.15830E+01 rms(prec ) = 0.19063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6153 2.0960 0.6871 0.6871 0.5094 0.5094 0.4816 0.1253 0.2447 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17936590 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402856.23083018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.19633437 PAW double counting = 62289.63267363 -60671.98169845 entropy T*S EENTRO = -0.01546965 eigenvalues EBANDS = -2276.75849213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.56857098 eV energy without entropy = -372.55310133 energy(sigma->0) = -372.56341443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.3318111E+01 (-0.1359972E+00) number of electron 674.0000009 magnetization 51.9995131 augmentation part 201.0735589 magnetization 36.3922050 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.193549 electrons x Angstroem Tr[quadrupol] -14411.767081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001096 eV added-field ion interaction 5.674288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11599E+01 rms(broyden)= 0.11598E+01 rms(prec ) = 0.11994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6266 2.0912 0.8957 0.8957 0.5524 0.5524 0.1253 0.3734 0.3139 0.2600 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32547335 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402741.65744710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81394449 PAW double counting = 62304.50681356 -60686.99202284 entropy T*S EENTRO = -0.01103279 eigenvalues EBANDS = -2396.28195635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88668216 eV energy without entropy = -375.87564937 energy(sigma->0) = -375.88300456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.4937398E+01 (-0.1072437E+00) number of electron 674.0000009 magnetization 48.9224562 augmentation part 201.1213866 magnetization 33.4333490 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.359496 electrons x Angstroem Tr[quadrupol] -14408.664769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003781 eV added-field ion interaction 21.265348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11497E+01 rms(broyden)= 0.11496E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 2.0166 1.1525 1.1525 0.6341 0.6341 0.4013 0.4013 0.1253 0.3249 0.2577 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.91384907 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402676.24939676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.58728437 PAW double counting = 62290.71475533 -60672.43491185 entropy T*S EENTRO = -0.00719541 eigenvalues EBANDS = -2479.75801049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.82408019 eV energy without entropy = -380.81688479 energy(sigma->0) = -380.82168172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.6773316E+01 (-0.2328336E+00) number of electron 674.0000009 magnetization 46.3391988 augmentation part 200.7678130 magnetization 31.7933675 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.532492 electrons x Angstroem Tr[quadrupol] -14408.029923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008295 eV added-field ion interaction 37.853626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10461E+01 rms(broyden)= 0.10461E+01 rms(prec ) = 0.11440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6730 1.7770 1.7770 0.9518 0.6673 0.6673 0.6604 0.3802 0.3802 0.1253 0.2649 0.2355 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.49761217 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402671.22329855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.71618340 PAW double counting = 62221.83358171 -60600.96541242 entropy T*S EENTRO = -0.00077078 eigenvalues EBANDS = -2506.86483756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.59739651 eV energy without entropy = -387.59662572 energy(sigma->0) = -387.59713958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.3576489E+01 (-0.1205558E+00) number of electron 674.0000009 magnetization 44.6471155 augmentation part 200.5759885 magnetization 30.5143580 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.651616 electrons x Angstroem Tr[quadrupol] -14407.644472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012422 eV added-field ion interaction 46.321893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70936E+00 rms(broyden)= 0.70933E+00 rms(prec ) = 0.74563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 1.9449 1.9449 0.8257 0.8257 0.6608 0.6608 0.4051 0.4051 0.1253 0.3306 0.2452 0.2452 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.96175270 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402673.16608595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44803365 PAW double counting = 62188.34099819 -60566.13520149 entropy T*S EENTRO = -0.00720377 eigenvalues EBANDS = -2516.02572475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17388589 eV energy without entropy = -391.16668212 energy(sigma->0) = -391.17148464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) :-0.2730678E+01 (-0.3861731E-01) number of electron 674.0000009 magnetization 42.4802075 augmentation part 200.5547420 magnetization 28.8349121 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.658016 electrons x Angstroem Tr[quadrupol] -14407.007423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012667 eV added-field ion interaction 46.776799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70903E+00 rms(broyden)= 0.70902E+00 rms(prec ) = 0.79351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 2.0694 2.0694 0.7042 0.7042 0.7665 0.7665 0.4719 0.4719 0.4883 0.1253 0.3009 0.2591 0.2268 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.41641314 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402664.74487381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.38878502 PAW double counting = 62194.82998686 -60572.67841043 entropy T*S EENTRO = -0.01033149 eigenvalues EBANDS = -2525.51567837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.90456354 eV energy without entropy = -393.89423205 energy(sigma->0) = -393.90111971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.2849527E+01 (-0.5940860E-01) number of electron 674.0000009 magnetization 38.9060172 augmentation part 200.5232543 magnetization 26.0351740 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.621443 electrons x Angstroem Tr[quadrupol] -14406.880543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011298 eV added-field ion interaction 44.176949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76917E+00 rms(broyden)= 0.76917E+00 rms(prec ) = 0.90627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.2843 2.2843 1.0428 1.0428 0.6464 0.6464 0.7171 0.4111 0.4111 0.1253 0.3485 0.2683 0.1881 0.2424 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.81793229 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402667.54512769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36415866 PAW double counting = 62187.65998050 -60565.52886947 entropy T*S EENTRO = -0.01205015 eigenvalues EBANDS = -2520.91966019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.75409052 eV energy without entropy = -396.74204038 energy(sigma->0) = -396.75007381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12120 total energy-change (2. order) :-0.3434722E+01 (-0.1207386E+00) number of electron 674.0000009 magnetization 34.6266199 augmentation part 200.4514221 magnetization 22.9850333 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.543494 electrons x Angstroem Tr[quadrupol] -14407.455756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008641 eV added-field ion interaction 33.771023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72036E+00 rms(broyden)= 0.72035E+00 rms(prec ) = 0.85623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 2.5602 2.5602 1.2045 1.2045 0.6385 0.6385 0.6990 0.5245 0.4046 0.4046 0.1253 0.3171 0.2476 0.2416 0.1882 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.41466273 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402692.22702751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.89657182 PAW double counting = 62140.40485602 -60517.90316326 entropy T*S EENTRO = -0.01758189 eigenvalues EBANDS = -2487.16667609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.18881265 eV energy without entropy = -400.17123076 energy(sigma->0) = -400.18295202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12478 total energy-change (2. order) :-0.3335225E+01 (-0.1458326E+00) number of electron 674.0000009 magnetization 28.3398630 augmentation part 200.2790539 magnetization 18.2300081 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.373402 electrons x Angstroem Tr[quadrupol] -14409.171801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004079 eV added-field ion interaction 16.517501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56271E+00 rms(broyden)= 0.56269E+00 rms(prec ) = 0.65079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 4.3465 2.3232 1.3610 1.3610 0.6508 0.6508 0.7361 0.7361 0.4143 0.4143 0.3876 0.1253 0.2967 0.2563 0.2323 0.1885 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.16570315 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402740.67651450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.42054394 PAW double counting = 62056.90870018 -60433.66864193 entropy T*S EENTRO = -0.01674692 eigenvalues EBANDS = -2423.06662690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.52403746 eV energy without entropy = -403.50729054 energy(sigma->0) = -403.51845515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13182 total energy-change (2. order) :-0.4604742E+01 (-0.2313702E+00) number of electron 674.0000009 magnetization 25.2398432 augmentation part 200.0408751 magnetization 17.5661874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.009185 electrons x Angstroem Tr[quadrupol] -14412.671931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.378888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61791E+00 rms(broyden)= 0.61789E+00 rms(prec ) = 0.72315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 5.1001 2.3643 1.4093 1.4093 0.6568 0.6568 0.7254 0.7254 0.4130 0.4130 0.4412 0.1253 0.2941 0.2732 0.2353 0.2353 0.1882 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03116695 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402815.17527198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88593056 PAW double counting = 61933.66391983 -60309.77340504 entropy T*S EENTRO = -0.02338551 eigenvalues EBANDS = -2334.14727961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12877927 eV energy without entropy = -408.10539376 energy(sigma->0) = -408.12098410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.1734765E+01 (-0.5691538E-01) number of electron 674.0000009 magnetization 24.0626338 augmentation part 199.9407943 magnetization 17.7919274 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.217168 electrons x Angstroem Tr[quadrupol] -14414.919125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -8.310554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59734E+00 rms(broyden)= 0.59733E+00 rms(prec ) = 0.70522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 5.1739 2.3815 1.4188 1.4188 0.6584 0.6584 0.7157 0.7157 0.4126 0.4126 0.4456 0.1253 0.2823 0.2823 0.2314 0.2314 0.1880 0.2026 0.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34034766 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402857.68443506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48452341 PAW double counting = 61863.07760081 -60238.92432369 entropy T*S EENTRO = -0.01990586 eigenvalues EBANDS = -2283.54689754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86354475 eV energy without entropy = -409.84363888 energy(sigma->0) = -409.85690946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.6602745E+00 (-0.1081055E-01) number of electron 674.0000009 magnetization 23.8257150 augmentation part 199.4251026 magnetization 17.3620938 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.326338 electrons x Angstroem Tr[quadrupol] -14416.201909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003116 eV added-field ion interaction -9.567286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83809E+00 rms(broyden)= 0.83700E+00 rms(prec ) = 0.10022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8033 5.1731 2.3888 1.4174 1.4174 0.6585 0.6585 0.7130 0.7130 0.4123 0.4123 0.4465 0.1253 0.2818 0.2818 0.2305 0.2305 0.1880 0.2027 0.0574 0.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.08188000 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402876.54164976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04891231 PAW double counting = 61833.65928627 -60209.42217781 entropy T*S EENTRO = -0.02830333 eigenvalues EBANDS = -2263.73131245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52381925 eV energy without entropy = -410.49551592 energy(sigma->0) = -410.51438480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) : 0.6482736E+00 (-0.4867899E-02) number of electron 674.0000009 magnetization 22.6366056 augmentation part 199.7228535 magnetization 16.4215248 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.254624 electrons x Angstroem Tr[quadrupol] -14415.260946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001897 eV added-field ion interaction -18.860360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62872E+00 rms(broyden)= 0.62858E+00 rms(prec ) = 0.73702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8074 5.3882 2.2963 1.4564 1.4564 0.6568 0.6568 0.7251 0.7251 0.3434 0.3434 0.4167 0.4167 0.4057 0.3108 0.2553 0.2313 0.2313 0.1882 0.2003 0.1253 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.79002455 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402866.51078374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63717538 PAW double counting = 61811.40815794 -60187.07764532 entropy T*S EENTRO = -0.03239189 eigenvalues EBANDS = -2264.49962805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87554560 eV energy without entropy = -409.84315371 energy(sigma->0) = -409.86474830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.1382676E+01 (-0.1065163E-01) number of electron 674.0000009 magnetization 22.9344228 augmentation part 199.5046500 magnetization 17.0598272 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.383863 electrons x Angstroem Tr[quadrupol] -14416.614755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004311 eV added-field ion interaction -18.125558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81902E+00 rms(broyden)= 0.81885E+00 rms(prec ) = 0.98236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 5.4835 2.2281 1.3921 1.3921 0.8897 0.7753 0.7753 0.6601 0.6601 0.5107 0.5107 0.4037 0.4037 0.3294 0.3294 0.2423 0.2423 0.2160 0.1884 0.1977 0.1253 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.52241230 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402886.39163824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65806754 PAW double counting = 61820.45411163 -60196.38598874 entropy T*S EENTRO = -0.01781360 eigenvalues EBANDS = -2245.50691815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25822174 eV energy without entropy = -411.24040815 energy(sigma->0) = -411.25228388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) : 0.9803931E+00 (-0.7207079E-02) number of electron 674.0000009 magnetization 22.9460179 augmentation part 199.7584415 magnetization 17.3132447 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.345800 electrons x Angstroem Tr[quadrupol] -14416.052107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003498 eV added-field ion interaction -12.201305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75892E+00 rms(broyden)= 0.75868E+00 rms(prec ) = 0.92816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 5.7609 2.2115 1.5019 1.3893 1.3893 0.7398 0.7398 0.6761 0.6761 0.6660 0.6660 0.4117 0.4117 0.3725 0.3016 0.1253 0.2596 0.2301 0.2301 0.1994 0.1880 0.1767 0.1374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.44747814 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402871.67007372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44673088 PAW double counting = 61827.12788360 -60203.19989143 entropy T*S EENTRO = -0.02269143 eigenvalues EBANDS = -2265.81681019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27782864 eV energy without entropy = -410.25513720 energy(sigma->0) = -410.27026483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) : 0.2351602E+00 (-0.1109601E-01) number of electron 674.0000009 magnetization 20.3858703 augmentation part 199.7818472 magnetization 15.4543269 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.319006 electrons x Angstroem Tr[quadrupol] -14415.879976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002977 eV added-field ion interaction -9.352342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75887E+00 rms(broyden)= 0.75829E+00 rms(prec ) = 0.93588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 6.2439 2.2556 1.6665 1.4564 1.4564 0.8977 0.8977 0.6519 0.6519 0.6944 0.6944 0.4121 0.4121 0.3991 0.2793 0.2775 0.1253 0.2293 0.2293 0.1881 0.1998 0.1798 0.1798 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29696205 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402864.33797434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72419423 PAW double counting = 61831.76477713 -60207.93595333 entropy T*S EENTRO = -0.02272515 eigenvalues EBANDS = -2275.94149456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04266844 eV energy without entropy = -410.01994329 energy(sigma->0) = -410.03509339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13919 total energy-change (2. order) :-0.5513143E+00 (-0.3180522E-01) number of electron 674.0000009 magnetization 19.2837138 augmentation part 199.6025602 magnetization 15.7953891 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.404813 electrons x Angstroem Tr[quadrupol] -14417.032696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004794 eV added-field ion interaction -8.244525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80290E+00 rms(broyden)= 0.80246E+00 rms(prec ) = 0.98165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 6.3084 2.2551 1.6612 1.4730 1.4730 0.9114 0.9114 0.6510 0.6510 0.7008 0.7008 0.4123 0.4123 0.3941 0.2924 0.2642 0.2288 0.2288 0.1253 0.1882 0.1993 0.1666 0.1666 0.1409 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.40296278 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402873.27817290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39350811 PAW double counting = 61773.44942604 -60149.54859992 entropy T*S EENTRO = -0.01427729 eigenvalues EBANDS = -2268.40837512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59398278 eV energy without entropy = -410.57970548 energy(sigma->0) = -410.58922368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.2978600E+00 (-0.3960792E-02) number of electron 674.0000009 magnetization 18.1619495 augmentation part 199.6009071 magnetization 15.1343417 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.427828 electrons x Angstroem Tr[quadrupol] -14417.395339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005355 eV added-field ion interaction -8.713255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78437E+00 rms(broyden)= 0.78435E+00 rms(prec ) = 0.95789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 6.5900 2.1546 1.7419 1.5152 1.5152 1.0291 1.0291 0.7724 0.7724 0.6496 0.6496 0.4954 0.4954 0.4080 0.4080 0.3759 0.2842 0.2842 0.1253 0.2359 0.2359 0.2054 0.1888 0.1948 0.1702 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93367144 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402874.45671519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10705814 PAW double counting = 61757.07911405 -60133.18662124 entropy T*S EENTRO = -0.01154470 eigenvalues EBANDS = -2266.76635083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89184281 eV energy without entropy = -410.88029811 energy(sigma->0) = -410.88799458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.2383532E+00 (-0.5216211E-02) number of electron 674.0000009 magnetization 17.5522181 augmentation part 199.9914159 magnetization 14.0558239 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.302620 electrons x Angstroem Tr[quadrupol] -14416.152125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002679 eV added-field ion interaction -19.706775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73360E+00 rms(broyden)= 0.73249E+00 rms(prec ) = 0.82552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 7.0219 2.2606 2.1599 1.5654 1.5654 1.1073 1.1073 0.7317 0.7317 0.6547 0.6547 0.5293 0.5293 0.4103 0.4103 0.4004 0.2807 0.2807 0.1253 0.2348 0.2348 0.2176 0.1883 0.2024 0.2024 0.1653 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.94282693 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402855.34831553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82875531 PAW double counting = 61770.80652008 -60147.05061672 entropy T*S EENTRO = -0.01029836 eigenvalues EBANDS = -2274.70861327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13019605 eV energy without entropy = -411.11989768 energy(sigma->0) = -411.12676326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14793 total energy-change (2. order) : 0.1335723E+01 (-0.1433080E+00) number of electron 674.0000009 magnetization 16.9125449 augmentation part 200.0025177 magnetization 13.4893333 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.132857 electrons x Angstroem Tr[quadrupol] -14415.538486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000516 eV added-field ion interaction -11.426465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91472E+00 rms(broyden)= 0.91469E+00 rms(prec ) = 0.93282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8746 7.3637 2.1612 1.6455 1.5356 1.5356 1.1841 1.1841 0.6544 0.6544 0.7436 0.7436 0.4281 0.5362 0.5362 0.4112 0.4112 0.4396 0.2885 0.2885 0.1253 0.2461 0.2461 0.2368 0.1886 0.2036 0.1961 0.1683 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22530009 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402838.01393177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42114245 PAW double counting = 61796.40301846 -60172.57017279 entropy T*S EENTRO = -0.01223426 eigenvalues EBANDS = -2299.65714112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79447341 eV energy without entropy = -409.78223915 energy(sigma->0) = -409.79039532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12911 total energy-change (2. order) :-0.1832106E+01 (-0.6335441E-01) number of electron 674.0000009 magnetization 16.2837113 augmentation part 199.9852355 magnetization 13.2209676 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.152631 electrons x Angstroem Tr[quadrupol] -14416.027449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000682 eV added-field ion interaction -14.948658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76983E+00 rms(broyden)= 0.76982E+00 rms(prec ) = 0.78566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 7.4937 2.1628 1.5239 1.5239 1.1787 1.2034 1.2034 0.8915 0.7417 0.7417 0.6546 0.6546 0.5818 0.5818 0.4115 0.4115 0.4361 0.2798 0.2798 0.2519 0.2519 0.1253 0.2339 0.2090 0.1982 0.1884 0.1707 0.1707 0.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.70294169 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402846.81412465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14912689 PAW double counting = 61785.64631263 -60161.81506758 entropy T*S EENTRO = -0.00760427 eigenvalues EBANDS = -2287.89770942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62657919 eV energy without entropy = -411.61897492 energy(sigma->0) = -411.62404444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.6072216E+00 (-0.7507406E-02) number of electron 674.0000009 magnetization 15.5922058 augmentation part 199.9780867 magnetization 12.8243167 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.174722 electrons x Angstroem Tr[quadrupol] -14416.348303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction -17.633634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70736E+00 rms(broyden)= 0.70736E+00 rms(prec ) = 0.71890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 7.5268 2.1547 1.5237 1.5237 1.0880 1.0880 1.2228 1.2228 0.7480 0.7480 0.6546 0.6546 0.5900 0.5900 0.4115 0.4115 0.4306 0.2787 0.2787 0.1253 0.2500 0.2500 0.2332 0.2057 0.1885 0.1975 0.1670 0.1320 0.1561 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.01775406 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402852.74205227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64722847 PAW double counting = 61781.68393966 -60157.83914434 entropy T*S EENTRO = -0.00469754 eigenvalues EBANDS = -2279.40637433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23380076 eV energy without entropy = -412.22910322 energy(sigma->0) = -412.23223492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.3964361E+00 (-0.2843720E-02) number of electron 674.0000009 magnetization 12.2550490 augmentation part 199.9768080 magnetization 9.7520552 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.194403 electrons x Angstroem Tr[quadrupol] -14416.519327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -20.199887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67427E+00 rms(broyden)= 0.67427E+00 rms(prec ) = 0.68728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 8.2153 2.0772 1.5270 1.5270 1.5202 1.5202 1.2149 1.2149 0.7745 0.7745 0.6540 0.6540 0.5926 0.5926 0.4552 0.4552 0.4097 0.4097 0.4218 0.2910 0.2910 0.1253 0.2455 0.2455 0.2395 0.2045 0.1966 0.1885 0.1788 0.1698 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.45128846 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402855.41928002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29580185 PAW double counting = 61785.15685562 -60161.36824787 entropy T*S EENTRO = -0.00097366 eigenvalues EBANDS = -2274.15522674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63023683 eV energy without entropy = -412.62926317 energy(sigma->0) = -412.62991228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15306 total energy-change (2. order) :-0.1329682E+01 (-0.3620668E-01) number of electron 674.0000009 magnetization 7.1930973 augmentation part 199.9946689 magnetization 5.4533011 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.422585 electrons x Angstroem Tr[quadrupol] -14418.249281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005224 eV added-field ion interaction -24.997236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57137E+00 rms(broyden)= 0.57136E+00 rms(prec ) = 0.64171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 12.2718 2.0582 2.0582 2.0772 1.4823 1.4823 1.0987 1.0987 0.8293 0.8293 0.6506 0.6506 0.7059 0.5673 0.5673 0.4748 0.4748 0.4159 0.4159 0.2954 0.2954 0.3049 0.1253 0.2422 0.2422 0.2397 0.2019 0.1887 0.1948 0.1320 0.1690 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.64982080 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402864.56220454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17555023 PAW double counting = 61795.38100190 -60171.85616196 entropy T*S EENTRO = 0.01513156 eigenvalues EBANDS = -2260.17260217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95991865 eV energy without entropy = -413.97505021 energy(sigma->0) = -413.96496251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16348 total energy-change (2. order) :-0.3841516E+00 (-0.1101550E+00) number of electron 674.0000009 magnetization 6.7234643 augmentation part 200.0412042 magnetization 5.8382125 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.560545 electrons x Angstroem Tr[quadrupol] -14420.637006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009192 eV added-field ion interaction -43.192772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42082E+00 rms(broyden)= 0.42081E+00 rms(prec ) = 0.43341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 14.2943 2.0615 1.7765 1.7765 1.7071 1.7071 1.1050 1.1050 0.8870 0.8870 0.7342 0.7342 0.6541 0.6541 0.5814 0.5814 0.4137 0.4137 0.4059 0.4059 0.3011 0.3011 0.2847 0.1253 0.2431 0.2431 0.2347 0.2015 0.1887 0.1948 0.1320 0.1689 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.45031760 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402894.09558520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48817828 PAW double counting = 61771.52936391 -60148.16822549 entropy T*S EENTRO = 0.00744583 eigenvalues EBANDS = -2211.96511072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34407026 eV energy without entropy = -414.35151609 energy(sigma->0) = -414.34655220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14184 total energy-change (2. order) :-0.7665098E+00 (-0.1373817E-01) number of electron 674.0000009 magnetization 6.5140466 augmentation part 199.6237488 magnetization 4.9625645 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.735049 electrons x Angstroem Tr[quadrupol] -14423.021194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015806 eV added-field ion interaction -34.708103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44234E+00 rms(broyden)= 0.44036E+00 rms(prec ) = 0.50372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 15.4650 1.8187 1.8187 2.0043 1.8698 1.8698 1.0984 1.0984 0.9546 0.9546 0.7986 0.7986 0.6524 0.6524 0.5813 0.5813 0.4139 0.4139 0.4082 0.3741 0.3741 0.3021 0.3021 0.1253 0.2697 0.2415 0.2415 0.2324 0.2014 0.1887 0.1946 0.1320 0.1690 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.92837206 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402922.48786693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92774025 PAW double counting = 61743.31599724 -60120.07946182 entropy T*S EENTRO = 0.01606426 eigenvalues EBANDS = -2192.14097061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11058002 eV energy without entropy = -415.12664429 energy(sigma->0) = -415.11593478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13526 total energy-change (2. order) :-0.3508236E+00 (-0.9187736E-02) number of electron 674.0000009 magnetization 5.6068639 augmentation part 199.6269471 magnetization 4.1017159 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.827097 electrons x Angstroem Tr[quadrupol] -14424.380976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020013 eV added-field ion interaction -29.183560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43669E+00 rms(broyden)= 0.43659E+00 rms(prec ) = 0.50337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 17.0701 2.0175 2.0175 1.9652 1.8770 1.8770 1.0903 1.0903 1.0354 1.0354 0.8354 0.8354 0.6514 0.6514 0.5749 0.5749 0.5578 0.4192 0.4192 0.4033 0.4033 0.2982 0.2982 0.2883 0.1253 0.2411 0.2411 0.2413 0.2122 0.1887 0.2008 0.1945 0.1320 0.1690 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.44870894 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402937.62733484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68104636 PAW double counting = 61736.60528212 -60113.73898019 entropy T*S EENTRO = 0.01627518 eigenvalues EBANDS = -2182.25594675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46140366 eV energy without entropy = -415.47767884 energy(sigma->0) = -415.46682872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13029 total energy-change (2. order) :-0.1645630E+00 (-0.9074758E-02) number of electron 674.0000009 magnetization 3.9513777 augmentation part 199.6465048 magnetization 2.5999707 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.874569 electrons x Angstroem Tr[quadrupol] -14424.212191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022376 eV added-field ion interaction -54.342962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45586E+00 rms(broyden)= 0.45585E+00 rms(prec ) = 0.52331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 19.6789 1.9886 1.9886 1.9398 1.8797 1.8797 1.0906 1.0906 1.2008 1.2008 0.8811 0.8811 0.6511 0.6511 0.6463 0.6004 0.6004 0.4214 0.4214 0.4233 0.4233 0.3006 0.3006 0.3099 0.1253 0.2672 0.2419 0.2419 0.2338 0.2017 0.1948 0.1887 0.1320 0.1808 0.1691 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.28694303 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402943.80423421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46754043 PAW double counting = 61737.16170950 -60114.66832339 entropy T*S EENTRO = 0.01407419 eigenvalues EBANDS = -2150.49322172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62596664 eV energy without entropy = -415.64004083 energy(sigma->0) = -415.63065804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12872 total energy-change (2. order) : 0.2903610E-01 (-0.8113115E-02) number of electron 674.0000009 magnetization 3.3002186 augmentation part 199.6819648 magnetization 2.2116639 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.921628 electrons x Angstroem Tr[quadrupol] -14424.388577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024849 eV added-field ion interaction -68.266146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47038E+00 rms(broyden)= 0.47038E+00 rms(prec ) = 0.54384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 21.0502 2.1853 2.1853 1.7547 1.7547 1.6710 1.0936 1.0936 1.3392 1.3392 0.8969 0.8969 0.6515 0.6515 0.6730 0.6278 0.6278 0.4691 0.4691 0.4140 0.4140 0.3695 0.2996 0.2996 0.3028 0.1253 0.2599 0.2410 0.2410 0.2319 0.2015 0.1947 0.1887 0.1320 0.1691 0.1658 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.36128623 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402942.60078349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34680417 PAW double counting = 61730.67381376 -60108.51574345 entropy T*S EENTRO = 0.01270111 eigenvalues EBANDS = -2137.28455439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59693054 eV energy without entropy = -415.60963165 energy(sigma->0) = -415.60116425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) : 0.1401101E+00 (-0.2984707E-02) number of electron 674.0000009 magnetization 2.7587935 augmentation part 199.7177608 magnetization 1.7637687 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.872093 electrons x Angstroem Tr[quadrupol] -14423.568028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022250 eV added-field ion interaction -67.199014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43552E+00 rms(broyden)= 0.43552E+00 rms(prec ) = 0.50106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 21.9584 2.4663 2.4663 1.7444 1.7444 1.4739 1.4219 1.4219 1.0951 1.0951 0.8595 0.8595 0.7325 0.7325 0.6521 0.6521 0.5922 0.5922 0.4635 0.4146 0.4146 0.3790 0.3790 0.3034 0.3034 0.2887 0.1253 0.2540 0.2415 0.2415 0.2326 0.2015 0.1887 0.1947 0.1320 0.1658 0.1691 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.43101808 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402916.68983160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18073046 PAW double counting = 61742.64392145 -60120.74443277 entropy T*S EENTRO = 0.01159813 eigenvalues EBANDS = -2163.69936973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45682045 eV energy without entropy = -415.46841859 energy(sigma->0) = -415.46068650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12119 total energy-change (2. order) :-0.1105209E+00 (-0.4745832E-02) number of electron 674.0000009 magnetization 2.6842192 augmentation part 199.7645009 magnetization 1.7378636 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.781780 electrons x Angstroem Tr[quadrupol] -14422.415803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017880 eV added-field ion interaction -60.239956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38105E+00 rms(broyden)= 0.38105E+00 rms(prec ) = 0.44424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 22.0839 2.5358 2.5358 1.7731 1.7731 1.5217 1.4779 1.4779 1.0953 1.0953 0.9161 0.9161 0.7855 0.7855 0.6517 0.6517 0.5902 0.5902 0.5556 0.4172 0.4172 0.4047 0.4047 0.3004 0.3004 0.3089 0.1253 0.2822 0.2477 0.2408 0.2408 0.2315 0.2014 0.1887 0.1947 0.1320 0.1658 0.1691 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.39444541 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402879.02804906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76631126 PAW double counting = 61752.48848290 -60130.84215652 entropy T*S EENTRO = 0.01045083 eigenvalues EBANDS = -2207.76637167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56734133 eV energy without entropy = -415.57779216 energy(sigma->0) = -415.57082494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.1180762E+00 (-0.5424469E-02) number of electron 674.0000009 magnetization 2.6867370 augmentation part 199.7937880 magnetization 1.7230408 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.695966 electrons x Angstroem Tr[quadrupol] -14421.471865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014170 eV added-field ion interaction -51.551106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35013E+00 rms(broyden)= 0.35013E+00 rms(prec ) = 0.41375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 22.1891 2.4498 2.4498 1.7572 1.7572 1.6624 1.5478 1.5478 1.0953 1.0953 0.9565 0.9565 0.8266 0.8266 0.6510 0.6510 0.6088 0.6088 0.5465 0.4462 0.4462 0.4160 0.4160 0.3662 0.3020 0.3020 0.3103 0.1253 0.2747 0.2417 0.2417 0.2443 0.2319 0.2015 0.1947 0.1887 0.1320 0.1658 0.1691 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.08700559 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402847.55940801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45108780 PAW double counting = 61755.69889114 -60134.17416155 entropy T*S EENTRO = 0.00962592 eigenvalues EBANDS = -2247.60800393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68541752 eV energy without entropy = -415.69504343 energy(sigma->0) = -415.68862616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.3991032E-01 (-0.2767117E-02) number of electron 674.0000009 magnetization 2.4154062 augmentation part 199.8070592 magnetization 1.4374891 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.637142 electrons x Angstroem Tr[quadrupol] -14420.919101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011876 eV added-field ion interaction -45.292939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33933E+00 rms(broyden)= 0.33933E+00 rms(prec ) = 0.40241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 22.5653 2.4712 2.4712 1.7554 1.7554 1.6462 1.6462 1.6115 1.0951 1.0951 1.0899 1.0899 0.8139 0.8139 0.6512 0.6512 0.6729 0.6729 0.5403 0.5403 0.4152 0.4152 0.4048 0.4048 0.3853 0.1253 0.3019 0.3019 0.2995 0.2749 0.2412 0.2412 0.2444 0.2311 0.1320 0.2014 0.1887 0.1947 0.1658 0.1691 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.34746621 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402828.41935221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30002598 PAW double counting = 61752.25540201 -60130.73568579 entropy T*S EENTRO = 0.00915050 eigenvalues EBANDS = -2272.89188007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72532784 eV energy without entropy = -415.73447834 energy(sigma->0) = -415.72837800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.5119930E-02 (-0.3008297E-02) number of electron 674.0000009 magnetization 1.9521788 augmentation part 200.2146597 magnetization 1.8908372 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.544035 electrons x Angstroem Tr[quadrupol] -14419.893463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008659 eV added-field ion interaction -37.051007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42955E+00 rms(broyden)= 0.42757E+00 rms(prec ) = 0.43466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 22.8701 2.5067 2.5067 1.7852 1.7852 1.6146 1.6146 1.6209 1.0950 1.0950 1.1276 1.1276 0.8025 0.8025 0.6512 0.6512 0.6870 0.6870 0.5512 0.5512 0.4157 0.4157 0.4101 0.4101 0.3805 0.3012 0.3012 0.1253 0.2931 0.2747 0.2420 0.2420 0.2443 0.2324 0.2015 0.1887 0.1947 0.1320 0.1691 0.1723 0.1658 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.59261598 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402796.78174170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14903824 PAW double counting = 61755.59409841 -60134.12452388 entropy T*S EENTRO = 0.00228663 eigenvalues EBANDS = -2312.57176696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73044777 eV energy without entropy = -415.73273440 energy(sigma->0) = -415.73120998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11529 total energy-change (2. order) :-0.2340487E+00 (-0.2174540E-02) number of electron 674.0000009 magnetization 1.3795846 augmentation part 200.2263118 magnetization 1.3870367 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.501819 electrons x Angstroem Tr[quadrupol] -14419.460879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007367 eV added-field ion interaction -34.175918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38430E+00 rms(broyden)= 0.38421E+00 rms(prec ) = 0.39601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 22.9693 2.5945 2.5945 1.8258 1.8258 1.5743 1.5743 1.5643 1.0946 1.0946 1.1831 1.1831 0.7666 0.7666 0.7390 0.7390 0.6516 0.6516 0.5110 0.5110 0.4472 0.4296 0.4296 0.4098 0.4098 0.3294 0.3294 0.1253 0.2980 0.2980 0.2929 0.2754 0.2462 0.2404 0.2404 0.2299 0.1320 0.2014 0.1887 0.1947 0.1658 0.1691 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.46899621 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402782.14556332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98117094 PAW double counting = 61756.53061927 -60135.06870714 entropy T*S EENTRO = 0.00022593 eigenvalues EBANDS = -2330.14078387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96449645 eV energy without entropy = -415.96472238 energy(sigma->0) = -415.96457176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13318 total energy-change (2. order) :-0.2510163E+00 (-0.7896978E-02) number of electron 674.0000009 magnetization 0.9371143 augmentation part 200.2505369 magnetization 1.0187867 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.413283 electrons x Angstroem Tr[quadrupol] -14418.385451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004997 eV added-field ion interaction -26.913205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27873E+00 rms(broyden)= 0.27872E+00 rms(prec ) = 0.29372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 23.0638 2.6376 2.6376 1.8790 1.8790 1.7708 1.7708 1.4732 1.0942 1.0942 1.1748 1.1748 0.8258 0.8258 0.7466 0.7466 0.6516 0.6516 0.6429 0.6429 0.4793 0.4793 0.4157 0.4157 0.4429 0.4429 0.1253 0.3401 0.3045 0.3045 0.2996 0.2756 0.1320 0.2476 0.2476 0.2389 0.2389 0.2250 0.1887 0.2014 0.1947 0.1658 0.1691 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.73407985 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402750.65703833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85965344 PAW double counting = 61767.80942002 -60146.38841919 entropy T*S EENTRO = 0.00036661 eigenvalues EBANDS = -2368.98312064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21551272 eV energy without entropy = -416.21587933 energy(sigma->0) = -416.21563492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13230 total energy-change (2. order) :-0.2082887E+00 (-0.7697137E-02) number of electron 674.0000009 magnetization 0.7991817 augmentation part 200.2635309 magnetization 0.9133147 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.338944 electrons x Angstroem Tr[quadrupol] -14417.284602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003361 eV added-field ion interaction -21.060931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16502E+00 rms(broyden)= 0.16501E+00 rms(prec ) = 0.18319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 23.0560 2.9891 1.8070 1.8070 1.8415 1.8415 1.8079 1.0909 1.0909 0.8942 0.8942 0.8135 0.8135 0.7393 0.7393 0.5178 0.5178 0.5449 0.5449 0.4804 0.4804 0.1047 0.1047 0.4110 0.3410 0.3332 0.3243 0.2883 0.2883 0.1654 0.1687 0.1731 0.1731 0.1882 0.1985 0.2702 0.2550 0.2364 0.2364 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.58798909 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402722.46816624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71152568 PAW double counting = 61782.67929136 -60161.29654236 entropy T*S EENTRO = 0.00041310 eigenvalues EBANDS = -2403.04785758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42380141 eV energy without entropy = -416.42421452 energy(sigma->0) = -416.42393911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13321 total energy-change (2. order) :-0.1235092E+00 (-0.5163502E-02) number of electron 674.0000009 magnetization 0.5428003 augmentation part 200.2803756 magnetization 0.6180997 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.241936 electrons x Angstroem Tr[quadrupol] -14415.836483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction -14.311276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10336E+00 rms(broyden)= 0.10335E+00 rms(prec ) = 0.12410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 23.2977 3.0200 1.8549 1.8549 1.9127 1.8192 1.8192 1.0910 1.0910 1.0210 1.0210 0.8133 0.8133 0.7356 0.7356 0.5750 0.5750 0.4647 0.4647 0.5057 0.5057 0.1099 0.1099 0.4385 0.4163 0.3389 0.3389 0.2992 0.2992 0.1653 0.1686 0.1722 0.1722 0.1882 0.1985 0.2757 0.2757 0.2363 0.2363 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33929316 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402686.73019770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55980298 PAW double counting = 61796.37826898 -60175.03004265 entropy T*S EENTRO = -0.00001019 eigenvalues EBANDS = -2445.47397072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54731061 eV energy without entropy = -416.54730042 energy(sigma->0) = -416.54730721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.7041651E-01 (-0.2663196E-03) number of electron 674.0000009 magnetization 0.4045303 augmentation part 200.2842483 magnetization 0.5147532 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.234379 electrons x Angstroem Tr[quadrupol] -14415.493370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001607 eV added-field ion interaction -13.864247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96524E-01 rms(broyden)= 0.96523E-01 rms(prec ) = 0.11407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 23.5304 3.1451 1.8777 1.8777 2.1190 1.7947 1.7947 1.0923 1.0923 1.3752 1.3752 0.8163 0.8163 0.7451 0.7451 0.6283 0.6283 0.4939 0.4939 0.5092 0.5092 0.5070 0.1079 0.1079 0.4358 0.3866 0.3406 0.1653 0.1686 0.1725 0.1725 0.1882 0.1985 0.3095 0.3095 0.3018 0.2727 0.2727 0.2364 0.2364 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.78642739 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402678.90274973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43964491 PAW double counting = 61800.09589415 -60178.76867763 entropy T*S EENTRO = 0.00009075 eigenvalues EBANDS = -2453.67790248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61772712 eV energy without entropy = -416.61781787 energy(sigma->0) = -416.61775737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.1110593E+00 (-0.1071918E-02) number of electron 674.0000009 magnetization 0.4054072 augmentation part 200.2848691 magnetization 0.5024052 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.230783 electrons x Angstroem Tr[quadrupol] -14414.875077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001558 eV added-field ion interaction -12.963009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91678E-01 rms(broyden)= 0.91676E-01 rms(prec ) = 0.10607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 23.5876 3.2944 2.2276 1.8665 1.8665 1.9649 1.9649 1.0929 1.0929 1.3899 1.3899 0.8468 0.8468 0.7299 0.7299 0.6141 0.6141 0.5937 0.5937 0.5157 0.5157 0.4923 0.4923 0.1048 0.1048 0.4192 0.3437 0.3437 0.3061 0.3061 0.1652 0.1686 0.1725 0.1725 0.1882 0.1985 0.2908 0.2738 0.2738 0.2367 0.2367 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68771393 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402666.91114543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23174440 PAW double counting = 61801.88534934 -60180.56892112 entropy T*S EENTRO = 0.00002811 eigenvalues EBANDS = -2466.46310120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72878644 eV energy without entropy = -416.72881456 energy(sigma->0) = -416.72879582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11620 total energy-change (2. order) :-0.6969978E-01 (-0.4660458E-03) number of electron 674.0000009 magnetization 0.3486918 augmentation part 200.2788059 magnetization 0.4110687 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.229231 electrons x Angstroem Tr[quadrupol] -14414.527075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001537 eV added-field ion interaction -12.191893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83914E-01 rms(broyden)= 0.83913E-01 rms(prec ) = 0.98607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 23.7158 3.3844 2.2457 2.2457 2.2054 1.8501 1.8501 1.0893 1.0893 1.3292 1.3292 0.9712 0.9712 0.7409 0.7409 0.6750 0.6750 0.6388 0.6388 0.5157 0.5157 0.4988 0.4988 0.1040 0.1040 0.4194 0.3795 0.3397 0.3147 0.3147 0.3017 0.1651 0.1686 0.1725 0.1725 0.1882 0.1985 0.2759 0.2759 0.2683 0.2370 0.2370 0.2433 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.45885162 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402661.21204985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12360629 PAW double counting = 61802.26671777 -60180.94236264 entropy T*S EENTRO = 0.00006667 eigenvalues EBANDS = -2472.90286161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79848622 eV energy without entropy = -416.79855289 energy(sigma->0) = -416.79850844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12179 total energy-change (2. order) :-0.6804550E-01 (-0.7528382E-03) number of electron 674.0000009 magnetization 0.3692295 augmentation part 200.2714147 magnetization 0.4067263 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.229462 electrons x Angstroem Tr[quadrupol] -14414.226548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001540 eV added-field ion interaction -12.204185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78793E-01 rms(broyden)= 0.78792E-01 rms(prec ) = 0.96828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 19.2837 2.9786 1.8492 1.8492 1.9975 1.9975 1.1463 1.1463 1.2562 1.2562 0.8858 0.8858 0.7066 0.7066 0.5995 0.5995 0.6798 0.5686 0.5686 0.5270 0.1157 0.1157 0.3814 0.3814 0.3788 0.3613 0.3349 0.1634 0.1690 0.1719 0.1772 0.1986 0.2940 0.2868 0.2794 0.2207 0.2553 0.2376 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.44655629 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402657.76025335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03764104 PAW double counting = 61802.15864896 -60180.82713652 entropy T*S EENTRO = 0.00006844 eigenvalues EBANDS = -2476.33160209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86653172 eV energy without entropy = -416.86660016 energy(sigma->0) = -416.86655453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.1711448E-01 (-0.2128864E-03) number of electron 674.0000009 magnetization 0.3259213 augmentation part 200.2618310 magnetization 0.3526743 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.245326 electrons x Angstroem Tr[quadrupol] -14414.290345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001761 eV added-field ion interaction -13.047925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73260E-01 rms(broyden)= 0.73260E-01 rms(prec ) = 0.92239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 19.4917 3.6484 2.2660 1.8875 1.8875 1.9362 1.1373 1.1373 1.2668 1.2668 0.9331 0.9331 0.7578 0.7578 0.6975 0.5837 0.5837 0.5754 0.5754 0.5767 0.1120 0.1120 0.4125 0.4125 0.3880 0.3568 0.3568 0.1635 0.1689 0.1719 0.1773 0.1986 0.2177 0.2981 0.2981 0.2857 0.2796 0.2376 0.2411 0.2453 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.60259552 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402661.74392756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00868502 PAW double counting = 61803.16794132 -60181.83461840 entropy T*S EENTRO = 0.00007114 eigenvalues EBANDS = -2471.49393875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88364620 eV energy without entropy = -416.88371734 energy(sigma->0) = -416.88366991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11755 total energy-change (2. order) :-0.4066505E-01 (-0.3402175E-03) number of electron 674.0000009 magnetization 0.3152361 augmentation part 200.2567224 magnetization 0.3204816 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.249064 electrons x Angstroem Tr[quadrupol] -14414.066070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001815 eV added-field ion interaction -12.503593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69177E-01 rms(broyden)= 0.69177E-01 rms(prec ) = 0.87748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 19.4826 4.5807 2.2533 1.8785 1.8785 2.0375 1.1397 1.1397 1.2507 1.2507 1.1150 1.1150 0.7667 0.7667 0.7848 0.5867 0.5867 0.6477 0.5563 0.5563 0.5470 0.1092 0.1092 0.4146 0.3768 0.3583 0.3583 0.3336 0.1636 0.1689 0.1719 0.1776 0.1985 0.2138 0.3001 0.2920 0.2726 0.2726 0.2380 0.2438 0.2438 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.14687375 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402659.09546074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94522616 PAW double counting = 61803.64887907 -60182.31335292 entropy T*S EENTRO = -0.00004924 eigenvalues EBANDS = -2474.66597287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92431126 eV energy without entropy = -416.92426202 energy(sigma->0) = -416.92429484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.4638918E-01 (-0.4139742E-03) number of electron 674.0000009 magnetization 0.2600322 augmentation part 200.2499751 magnetization 0.2416357 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.277018 electrons x Angstroem Tr[quadrupol] -14414.106433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002245 eV added-field ion interaction -11.427415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57573E-01 rms(broyden)= 0.57572E-01 rms(prec ) = 0.70304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 19.5937 5.7653 2.4382 1.8704 1.8704 1.9119 1.1283 1.1283 1.3427 1.2114 1.2114 0.9700 0.9700 0.7930 0.7930 0.6879 0.5582 0.5582 0.6225 0.5620 0.5620 0.1139 0.1139 0.4540 0.4224 0.3906 0.3568 0.3568 0.3189 0.1636 0.1689 0.1782 0.1718 0.1976 0.2053 0.3004 0.2875 0.2779 0.2518 0.2380 0.2479 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22262172 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402661.55718850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85748564 PAW double counting = 61803.00160252 -60181.66820527 entropy T*S EENTRO = -0.00013508 eigenvalues EBANDS = -2473.23642700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97070043 eV energy without entropy = -416.97056535 energy(sigma->0) = -416.97065541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.5030184E-01 (-0.2869376E-03) number of electron 674.0000009 magnetization 0.2028259 augmentation part 200.2433600 magnetization 0.1811314 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.314128 electrons x Angstroem Tr[quadrupol] -14413.546346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002887 eV added-field ion interaction -25.142352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51016E-01 rms(broyden)= 0.51014E-01 rms(prec ) = 0.60857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 20.0925 6.6603 2.4643 1.9141 1.9141 1.8191 1.8191 1.0646 1.0646 1.3480 1.3480 1.0235 1.0235 0.7035 0.7035 0.7867 0.6192 0.6192 0.6115 0.6115 0.5237 0.4686 0.4686 0.1124 0.1124 0.3940 0.3756 0.3756 0.3513 0.3221 0.1635 0.1688 0.1718 0.1774 0.1944 0.2011 0.2979 0.2910 0.2746 0.2369 0.2436 0.2436 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.50704309 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402665.49296578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77990994 PAW double counting = 61801.22801577 -60179.88453735 entropy T*S EENTRO = -0.00012496 eigenvalues EBANDS = -2455.56788851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02100228 eV energy without entropy = -417.02087732 energy(sigma->0) = -417.02096062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11293 total energy-change (2. order) :-0.4160540E-01 (-0.1337482E-03) number of electron 674.0000009 magnetization 0.1627469 augmentation part 200.2384457 magnetization 0.1455565 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.342413 electrons x Angstroem Tr[quadrupol] -14413.325659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003430 eV added-field ion interaction -33.536021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47158E-01 rms(broyden)= 0.47158E-01 rms(prec ) = 0.56332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 14.8356 6.8620 2.5014 1.9432 1.9432 1.8089 1.0368 1.0368 1.4795 1.4795 1.1811 0.9557 0.7407 0.7407 0.7127 0.5929 0.5929 0.6549 0.4536 0.4536 0.1091 0.1091 0.4568 0.3823 0.3458 0.3458 0.3590 0.1635 0.1773 0.1717 0.1688 0.1999 0.3040 0.2906 0.2713 0.2524 0.2445 0.2401 0.2401 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.11283029 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402669.98417286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72541222 PAW double counting = 61799.74870518 -60178.39461549 entropy T*S EENTRO = -0.00007283 eigenvalues EBANDS = -2442.68023970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06260768 eV energy without entropy = -417.06253484 energy(sigma->0) = -417.06258340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.2918742E-01 (-0.4898832E-04) number of electron 674.0000009 magnetization 0.1014533 augmentation part 200.2357723 magnetization 0.0895437 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.356540 electrons x Angstroem Tr[quadrupol] -14413.293505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003719 eV added-field ion interaction -37.047107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45334E-01 rms(broyden)= 0.45333E-01 rms(prec ) = 0.54571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 15.0155 7.5157 2.6067 1.9507 1.9507 2.1082 1.0611 1.0611 1.4124 1.4124 1.1810 0.9599 0.7300 0.7300 0.7329 0.6617 0.5934 0.5934 0.5677 0.5677 0.4595 0.1085 0.1085 0.3814 0.3674 0.3366 0.3366 0.1631 0.1842 0.1715 0.1688 0.1771 0.3042 0.2932 0.2932 0.2721 0.2302 0.2525 0.2427 0.2427 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.60145525 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402673.13159269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69077132 PAW double counting = 61799.88973606 -60178.53460179 entropy T*S EENTRO = 0.00002084 eigenvalues EBANDS = -2436.01712962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09179510 eV energy without entropy = -417.09181594 energy(sigma->0) = -417.09180205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.3523699E-01 (-0.6607122E-04) number of electron 674.0000009 magnetization 0.0248115 augmentation part 200.2350876 magnetization 0.0241584 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.371445 electrons x Angstroem Tr[quadrupol] -14413.418298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004036 eV added-field ion interaction -37.487589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45451E-01 rms(broyden)= 0.45451E-01 rms(prec ) = 0.54900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 15.1296 8.2240 2.5092 2.5092 1.9575 1.9575 1.0414 1.0414 1.3889 1.3889 1.1797 1.1797 0.7123 0.7123 0.8818 0.6192 0.6192 0.6817 0.6817 0.5533 0.1027 0.1027 0.4628 0.4023 0.3300 0.3300 0.3632 0.3505 0.1641 0.1688 0.1724 0.1799 0.1770 0.3037 0.2925 0.2838 0.2720 0.2253 0.2526 0.2426 0.2426 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.16065585 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402676.31153922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64972441 PAW double counting = 61799.05441996 -60177.69964998 entropy T*S EENTRO = 0.00005814 eigenvalues EBANDS = -2432.39024677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12703209 eV energy without entropy = -417.12709023 energy(sigma->0) = -417.12705147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.2539487E-01 (-0.2762045E-04) number of electron 674.0000009 magnetization -0.0312542 augmentation part 200.2332541 magnetization -0.0201231 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.389521 electrons x Angstroem Tr[quadrupol] -14413.566576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004439 eV added-field ion interaction -38.149760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43475E-01 rms(broyden)= 0.43474E-01 rms(prec ) = 0.52061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 15.4894 8.4872 2.6183 2.6183 1.9637 1.9637 1.4659 1.4659 1.0285 1.0285 1.2677 1.2677 0.7176 0.7176 0.8863 0.6289 0.6289 0.6847 0.6847 0.5211 0.5211 0.1012 0.1012 0.4425 0.3684 0.3684 0.3219 0.3219 0.1640 0.1754 0.1768 0.1715 0.1688 0.3032 0.3002 0.3002 0.2182 0.2389 0.2426 0.2426 0.2516 0.2710 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.49808319 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402680.33158961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62121300 PAW double counting = 61799.79718091 -60178.45383675 entropy T*S EENTRO = 0.00003315 eigenvalues EBANDS = -2427.69305637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15242696 eV energy without entropy = -417.15246011 energy(sigma->0) = -417.15243801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) :-0.6912769E-02 (-0.2406576E-04) number of electron 674.0000009 magnetization -0.0348092 augmentation part 200.2321047 magnetization -0.0147455 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.402999 electrons x Angstroem Tr[quadrupol] -14413.789684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004751 eV added-field ion interaction -37.065006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41521E-01 rms(broyden)= 0.41521E-01 rms(prec ) = 0.50476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 15.5041 9.0217 2.7858 2.7858 1.9681 1.9681 1.5289 1.5289 1.0314 1.0314 1.2528 1.2528 0.9417 0.7160 0.7160 0.7186 0.7186 0.6324 0.6324 0.5498 0.5498 0.4746 0.0963 0.0963 0.4027 0.3627 0.3290 0.3290 0.3339 0.1637 0.1686 0.1758 0.1758 0.1727 0.1974 0.3031 0.2991 0.2889 0.2720 0.2640 0.2371 0.2488 0.2411 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.58252439 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402684.10754656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61224943 PAW double counting = 61799.57786545 -60178.23856349 entropy T*S EENTRO = 0.00009813 eigenvalues EBANDS = -2424.99551261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15933973 eV energy without entropy = -417.15943786 energy(sigma->0) = -417.15937244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.4532974E-03 (-0.2121399E-04) number of electron 674.0000009 magnetization 0.0331154 augmentation part 200.2293324 magnetization 0.0524895 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.418223 electrons x Angstroem Tr[quadrupol] -14414.031761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005117 eV added-field ion interaction -35.969572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39080E-01 rms(broyden)= 0.39080E-01 rms(prec ) = 0.47327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 10.8817 4.0673 3.3595 1.2133 1.2133 1.7251 1.7251 1.4216 1.4216 1.0574 1.0574 1.0259 1.0259 0.9706 0.6737 0.6737 0.6185 0.5868 0.5868 0.0834 0.0834 0.4752 0.4752 0.3892 0.3440 0.2973 0.2973 0.1652 0.1688 0.1756 0.1711 0.2021 0.3078 0.2311 0.2395 0.2492 0.2678 0.2678 0.2904 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.67759236 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402688.49717341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60995776 PAW double counting = 61799.57467357 -60178.23742407 entropy T*S EENTRO = 0.00009233 eigenvalues EBANDS = -2421.69705709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15979303 eV energy without entropy = -417.15988536 energy(sigma->0) = -417.15982380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) : 0.2639978E-02 (-0.4215807E-04) number of electron 674.0000009 magnetization 0.0020112 augmentation part 200.2248055 magnetization 0.0075504 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.433516 electrons x Angstroem Tr[quadrupol] -14414.286388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005498 eV added-field ion interaction -34.697940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37841E-01 rms(broyden)= 0.37841E-01 rms(prec ) = 0.45246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 11.5893 3.7410 3.7410 1.8323 1.8323 1.2179 1.2179 1.4829 1.4829 1.0212 1.0212 1.0231 1.0231 1.0413 0.6924 0.6924 0.6204 0.5969 0.5969 0.4844 0.4844 0.0928 0.0928 0.3883 0.3492 0.2847 0.2847 0.1651 0.1719 0.1719 0.1701 0.2067 0.2067 0.3160 0.3065 0.2843 0.2768 0.2768 0.2391 0.2460 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.94884370 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402693.35851017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61050172 PAW double counting = 61799.27896669 -60177.93887471 entropy T*S EENTRO = 0.00011753 eigenvalues EBANDS = -2418.10774334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15715305 eV energy without entropy = -417.15727058 energy(sigma->0) = -417.15719223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9588 total energy-change (2. order) : 0.3248227E-03 (-0.1324451E-04) number of electron 674.0000009 magnetization 0.0078845 augmentation part 200.2242145 magnetization 0.0168661 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.442309 electrons x Angstroem Tr[quadrupol] -14414.419138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005723 eV added-field ion interaction -34.082097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35868E-01 rms(broyden)= 0.35868E-01 rms(prec ) = 0.43263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 12.1676 3.7789 3.7789 1.9707 1.9707 1.2450 1.2450 1.4770 1.4770 1.0914 1.0914 1.0187 1.0187 1.0450 0.7605 0.7605 0.6056 0.6056 0.6200 0.5650 0.4604 0.0980 0.0980 0.3901 0.3764 0.2797 0.2797 0.3381 0.3198 0.2913 0.2913 0.2648 0.2648 0.2633 0.2523 0.2400 0.2227 0.1967 0.1658 0.1743 0.1707 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.56446140 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402695.67270130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60747926 PAW double counting = 61798.40698847 -60177.06486789 entropy T*S EENTRO = 0.00012849 eigenvalues EBANDS = -2416.40786218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15682823 eV energy without entropy = -417.15695672 energy(sigma->0) = -417.15687106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) : 0.3004053E-02 (-0.2236985E-04) number of electron 674.0000009 magnetization 0.0132603 augmentation part 200.2217972 magnetization 0.0182801 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.455752 electrons x Angstroem Tr[quadrupol] -14414.597994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006077 eV added-field ion interaction -33.758163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33180E-01 rms(broyden)= 0.33179E-01 rms(prec ) = 0.40001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 12.3914 3.8187 3.8187 2.0809 2.0809 1.2713 1.2713 1.5744 1.5744 1.1312 1.1312 1.0324 1.0324 1.0428 0.7770 0.7770 0.6139 0.6139 0.6000 0.6000 0.1113 0.1113 0.4705 0.4409 0.3934 0.3446 0.3446 0.2844 0.2844 0.1661 0.1698 0.1698 0.1707 0.1912 0.1986 0.3075 0.2973 0.2701 0.2701 0.2767 0.2399 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.88804184 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402699.48789618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60649457 PAW double counting = 61797.39136431 -60176.04636863 entropy T*S EENTRO = 0.00014175 eigenvalues EBANDS = -2412.91514735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15382417 eV energy without entropy = -417.15396592 energy(sigma->0) = -417.15387142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.2769286E-02 (-0.1999056E-04) number of electron 674.0000009 magnetization 0.0326107 augmentation part 200.2195863 magnetization 0.0345248 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.469786 electrons x Angstroem Tr[quadrupol] -14414.805877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006457 eV added-field ion interaction -33.396011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30924E-01 rms(broyden)= 0.30924E-01 rms(prec ) = 0.37400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 12.7166 3.8269 3.8269 2.1288 2.1288 1.2710 1.2710 1.5556 1.5556 1.2205 1.2205 1.0286 1.0286 1.0419 0.7725 0.7725 0.6638 0.6638 0.5789 0.5789 0.6013 0.5623 0.4568 0.1577 0.1577 0.3918 0.1748 0.1748 0.1678 0.1678 0.1705 0.1851 0.1925 0.3410 0.3237 0.2962 0.2962 0.3062 0.2398 0.2398 0.2509 0.2557 0.2752 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.24981409 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402703.69523616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60442804 PAW double counting = 61795.87861551 -60174.53163815 entropy T*S EENTRO = 0.00015177 eigenvalues EBANDS = -2409.06673551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15105489 eV energy without entropy = -417.15120666 energy(sigma->0) = -417.15110548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10057 total energy-change (2. order) : 0.2857163E-02 (-0.1887096E-04) number of electron 674.0000009 magnetization 0.0757440 augmentation part 200.2165867 magnetization 0.0729865 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.483763 electrons x Angstroem Tr[quadrupol] -14414.935107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006846 eV added-field ion interaction -34.389588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28847E-01 rms(broyden)= 0.28847E-01 rms(prec ) = 0.34574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 9.7986 3.0650 3.0056 1.8884 1.8884 1.1336 1.1336 1.1677 1.1677 1.2232 1.2232 0.8877 0.8877 0.6454 0.6454 0.4418 0.4418 0.6089 0.5607 0.5607 0.4375 0.3986 0.2473 0.2473 0.1196 0.3443 0.1640 0.1733 0.1690 0.1964 0.1964 0.3194 0.3194 0.2245 0.2831 0.2831 0.2418 0.2490 0.2597 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.25584726 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402707.68635826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60273325 PAW double counting = 61794.97920206 -60173.63039860 entropy T*S EENTRO = 0.00015513 eigenvalues EBANDS = -2404.07892409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14819772 eV energy without entropy = -417.14835286 energy(sigma->0) = -417.14824944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13466 total energy-change (2. order) : 0.6479943E-02 (-0.1030863E-03) number of electron 674.0000009 magnetization 0.0573238 augmentation part 200.2092650 magnetization 0.0431908 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.516766 electrons x Angstroem Tr[quadrupol] -14415.323874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007812 eV added-field ion interaction -35.193894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23604E-01 rms(broyden)= 0.23603E-01 rms(prec ) = 0.27824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 10.0470 3.2026 3.2026 1.9922 1.9922 1.0984 1.0984 1.3003 1.3003 1.1603 1.1603 1.0157 1.0157 0.4722 0.4722 0.6512 0.6512 0.6383 0.5854 0.5854 0.4733 0.0889 0.3985 0.2718 0.2718 0.3449 0.3449 0.1652 0.1703 0.1703 0.1813 0.2012 0.3222 0.3132 0.2196 0.2796 0.2796 0.2623 0.2428 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.45057538 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402717.37068419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59852826 PAW double counting = 61792.83811534 -60171.48423747 entropy T*S EENTRO = 0.00014872 eigenvalues EBANDS = -2393.58370933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14171778 eV energy without entropy = -417.14186650 energy(sigma->0) = -417.14176735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) : 0.1432770E-02 (-0.2284094E-04) number of electron 674.0000009 magnetization 0.0497374 augmentation part 200.2063220 magnetization 0.0399455 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.532881 electrons x Angstroem Tr[quadrupol] -14415.500422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008307 eV added-field ion interaction -36.291354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20845E-01 rms(broyden)= 0.20845E-01 rms(prec ) = 0.24815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 10.0682 3.2461 3.2461 1.9210 1.9210 1.2910 1.2910 1.5676 1.5676 1.0993 1.0993 1.0852 1.0852 0.6844 0.6844 0.4630 0.4630 0.6601 0.5671 0.5671 0.4729 0.4729 0.0872 0.4028 0.1455 0.1695 0.1695 0.1697 0.1818 0.3483 0.2712 0.2712 0.3242 0.3189 0.3060 0.2097 0.2799 0.2767 0.2385 0.2385 0.2515 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.35262021 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402722.08416440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59564406 PAW double counting = 61792.31526474 -60170.96082627 entropy T*S EENTRO = 0.00019204 eigenvalues EBANDS = -2387.76856091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14028501 eV energy without entropy = -417.14047705 energy(sigma->0) = -417.14034902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.1232597E-02 (-0.2217778E-04) number of electron 674.0000009 magnetization 0.0465313 augmentation part 200.2031477 magnetization 0.0385205 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.548245 electrons x Angstroem Tr[quadrupol] -14415.739564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008793 eV added-field ion interaction -35.701978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18321E-01 rms(broyden)= 0.18320E-01 rms(prec ) = 0.21542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 10.0502 3.2496 3.2496 2.0296 2.0296 1.8733 1.8733 1.2194 1.2194 1.0999 1.0999 1.1646 1.1646 0.7249 0.7249 0.5009 0.5009 0.6696 0.6223 0.6223 0.5442 0.5442 0.0818 0.4131 0.1130 0.3755 0.3525 0.3267 0.1678 0.1688 0.1721 0.1837 0.1921 0.2122 0.3103 0.2890 0.2890 0.2789 0.2755 0.2622 0.2504 0.2413 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.94150982 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402726.45634567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59183278 PAW double counting = 61791.73106995 -60170.37604233 entropy T*S EENTRO = 0.00022498 eigenvalues EBANDS = -2383.98084747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13905241 eV energy without entropy = -417.13927739 energy(sigma->0) = -417.13912741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9412 total energy-change (2. order) : 0.7615306E-03 (-0.1420234E-04) number of electron 674.0000009 magnetization 0.0426807 augmentation part 200.2004164 magnetization 0.0350468 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.560570 electrons x Angstroem Tr[quadrupol] -14415.857167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009193 eV added-field ion interaction -36.504571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15491E-01 rms(broyden)= 0.15490E-01 rms(prec ) = 0.18003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 10.0231 3.2406 3.2406 2.5321 2.0813 2.0813 1.5358 1.5358 1.3555 1.0704 1.0704 1.1392 1.1392 0.7471 0.7471 0.5454 0.5454 0.6496 0.6410 0.6410 0.5519 0.5519 0.4059 0.3696 0.3696 0.3761 0.1363 0.1363 0.3283 0.2007 0.2007 0.1685 0.1743 0.1782 0.1782 0.2021 0.3100 0.2871 0.2813 0.2764 0.2623 0.2436 0.2436 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.13851791 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402729.77347872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58861023 PAW double counting = 61791.30482249 -60169.94875675 entropy T*S EENTRO = 0.00024170 eigenvalues EBANDS = -2379.85779326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13829088 eV energy without entropy = -417.13853258 energy(sigma->0) = -417.13837145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8971 total energy-change (2. order) : 0.5054637E-03 (-0.1242203E-04) number of electron 674.0000009 magnetization 0.0204284 augmentation part 200.1979288 magnetization 0.0131919 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.570681 electrons x Angstroem Tr[quadrupol] -14416.042348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009528 eV added-field ion interaction -35.460298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12494E-01 rms(broyden)= 0.12494E-01 rms(prec ) = 0.14736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 9.7761 3.1097 2.8156 2.2281 2.2281 1.7955 1.5089 1.5089 1.1395 1.1395 0.9496 0.9496 0.7321 0.7321 0.5922 0.5922 0.6720 0.5782 0.4991 0.4991 0.0735 0.4529 0.3810 0.3810 0.1662 0.1705 0.1877 0.1877 0.1844 0.2042 0.3274 0.3274 0.3101 0.2390 0.2524 0.2547 0.2547 0.2813 0.2803 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.18245554 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402732.51496027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58599942 PAW double counting = 61791.07120970 -60169.71357015 entropy T*S EENTRO = 0.00026845 eigenvalues EBANDS = -2378.15873363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13778542 eV energy without entropy = -417.13805387 energy(sigma->0) = -417.13787490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) : 0.7051343E-03 (-0.2964985E-04) number of electron 674.0000009 magnetization 0.0205275 augmentation part 200.1937180 magnetization 0.0185675 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.587487 electrons x Angstroem Tr[quadrupol] -14416.206029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010097 eV added-field ion interaction -36.504611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96322E-02 rms(broyden)= 0.96296E-02 rms(prec ) = 0.10795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 9.9501 3.1114 3.0060 2.4567 2.4567 1.8622 1.5193 1.5193 1.1619 1.1619 0.9478 0.9478 0.7436 0.7436 0.7458 0.7458 0.6716 0.5895 0.4956 0.4956 0.5029 0.0651 0.4099 0.3701 0.3611 0.1515 0.1699 0.1729 0.1833 0.1833 0.2044 0.3180 0.3180 0.3084 0.2383 0.2515 0.2515 0.2560 0.2792 0.2792 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.13757367 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402736.76399751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58038892 PAW double counting = 61790.65870230 -60169.29965113 entropy T*S EENTRO = 0.00032068 eigenvalues EBANDS = -2372.85996274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13708028 eV energy without entropy = -417.13740097 energy(sigma->0) = -417.13718718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7021 total energy-change (2. order) :-0.3764454E-03 (-0.2404425E-05) number of electron 674.0000009 magnetization 0.0142312 augmentation part 200.1926884 magnetization 0.0121831 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.590449 electrons x Angstroem Tr[quadrupol] -14416.141387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010199 eV added-field ion interaction -38.450293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80261E-02 rms(broyden)= 0.80256E-02 rms(prec ) = 0.89372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 10.0784 3.7238 3.1221 2.6621 2.6621 1.8139 1.5677 1.5677 1.1591 1.1591 0.9863 0.9863 0.8276 0.8276 0.7581 0.7581 0.6382 0.6382 0.0940 0.0940 0.5542 0.5054 0.5054 0.4164 0.1696 0.1734 0.1772 0.1818 0.1951 0.3664 0.3664 0.3379 0.3144 0.3098 0.3098 0.2383 0.2792 0.2792 0.2472 0.2513 0.2574 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.19178943 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402737.41775027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57891672 PAW double counting = 61790.72749995 -60169.36715176 entropy T*S EENTRO = 0.00033945 eigenvalues EBANDS = -2370.26064577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13745673 eV energy without entropy = -417.13779618 energy(sigma->0) = -417.13756988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7822 total energy-change (2. order) :-0.2274792E-03 (-0.6710769E-05) number of electron 674.0000009 magnetization 0.0087637 augmentation part 200.1904318 magnetization 0.0077113 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.597613 electrons x Angstroem Tr[quadrupol] -14416.206488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010448 eV added-field ion interaction -38.916841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52648E-02 rms(broyden)= 0.52633E-02 rms(prec ) = 0.57416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 10.0622 4.9909 3.1238 2.5349 2.5349 1.8725 1.6109 1.6109 1.2180 1.2180 0.9802 0.9802 0.8573 0.8573 0.8577 0.7104 0.6817 0.6661 0.5838 0.5048 0.5048 0.1016 0.1016 0.4415 0.4415 0.3578 0.3578 0.1702 0.1702 0.1697 0.1811 0.1889 0.3131 0.3131 0.3082 0.2322 0.2933 0.2776 0.2752 0.2642 0.2468 0.2511 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.72499269 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402739.17701241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57667106 PAW double counting = 61790.60130853 -60169.23916778 entropy T*S EENTRO = 0.00039351 eigenvalues EBANDS = -2368.03441533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13768421 eV energy without entropy = -417.13807772 energy(sigma->0) = -417.13781538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6931 total energy-change (2. order) :-0.9326204E-04 (-0.3128270E-05) number of electron 674.0000009 magnetization 0.0051581 augmentation part 200.1890842 magnetization 0.0050674 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.601868 electrons x Angstroem Tr[quadrupol] -14416.246273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010597 eV added-field ion interaction -39.193941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35178E-02 rms(broyden)= 0.35164E-02 rms(prec ) = 0.38005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 10.0261 5.6751 3.0858 2.5197 2.5197 1.9308 1.6520 1.6520 1.3853 1.2268 0.9924 0.9924 0.8555 0.8555 0.8832 0.7168 0.6743 0.6097 0.5903 0.5266 0.5048 0.5048 0.4593 0.1115 0.1455 0.1455 0.3597 0.3597 0.1675 0.1704 0.1817 0.1895 0.3199 0.3199 0.3192 0.2178 0.2968 0.2420 0.2485 0.2541 0.2776 0.2747 0.2626 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.44774261 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402740.23736230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57519856 PAW double counting = 61790.51495484 -60169.15145457 entropy T*S EENTRO = 0.00047495 eigenvalues EBANDS = -2366.69687708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13777747 eV energy without entropy = -417.13825242 energy(sigma->0) = -417.13793579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6350 total energy-change (2. order) :-0.5995596E-04 (-0.1430333E-05) number of electron 674.0000009 magnetization 0.0026581 augmentation part 200.1884697 magnetization 0.0029050 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.603470 electrons x Angstroem Tr[quadrupol] -14416.258669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010654 eV added-field ion interaction -39.298247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23819E-02 rms(broyden)= 0.23811E-02 rms(prec ) = 0.26135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 9.3397 4.7908 2.6189 2.3314 1.5404 1.5404 1.6696 1.5961 1.4033 1.0377 0.9838 0.9838 0.7823 0.7823 0.7717 0.6668 0.6668 0.4474 0.4474 0.5503 0.5503 0.0884 0.3822 0.3822 0.3434 0.1702 0.1790 0.1891 0.2124 0.2124 0.2072 0.3174 0.3174 0.2920 0.2779 0.2643 0.2643 0.2519 0.2606 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.34338071 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402740.54113551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57415132 PAW double counting = 61790.49624352 -60169.13149584 entropy T*S EENTRO = 0.00052731 eigenvalues EBANDS = -2366.28905447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13783743 eV energy without entropy = -417.13836474 energy(sigma->0) = -417.13801320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6356 total energy-change (2. order) : 0.8944262E-05 (-0.1234039E-05) number of electron 674.0000009 magnetization 0.0026581 augmentation part 200.1884697 magnetization 0.0029050 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.605573 electrons x Angstroem Tr[quadrupol] -14416.276242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010728 eV added-field ion interaction -39.435154 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.20639929 Ewald energy TEWEN = 352697.45891221 -Hartree energ DENC = -402740.99126827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57349832 PAW double counting = 61790.43900279 -60169.07323697 entropy T*S EENTRO = 0.00061584 eigenvalues EBANDS = -2365.70238501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13782848 eV energy without entropy = -417.13844433 energy(sigma->0) = -417.13803376 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.5762 2 -73.5675 3 -73.5675 4 -73.5694 5 -73.5787 6 -73.5739 7 -73.5734 8 -73.5769 9 -73.5781 10 -73.5665 11 -73.5765 12 -73.5609 13 -73.5732 14 -73.5586 15 -73.5832 16 -73.5732 17 -74.0875 18 -74.1016 19 -74.0917 20 -74.0876 21 -74.0808 22 -74.0922 23 -74.0927 24 -74.1110 25 -74.0942 26 -74.0828 27 -74.0855 28 -74.0854 29 -74.0887 30 -74.0904 31 -74.0880 32 -74.1048 33 -74.1479 34 -74.0850 35 -74.1146 36 -74.0983 37 -74.0764 38 -74.0812 39 -74.0856 40 -74.0807 41 -74.1024 42 -74.0856 43 -74.0888 44 -74.0935 45 -74.0810 46 -74.0901 47 -74.1044 48 -74.0764 49 -73.7423 50 -73.5366 51 -73.5926 52 -73.5569 53 -73.6075 54 -73.5639 55 -73.5889 56 -73.5791 57 -73.5657 58 -73.5856 59 -73.5744 60 -73.5843 61 -73.6048 62 -73.6160 63 -73.5771 64 -73.5862 65 -40.1720 66 -39.8936 67 -39.4118 68 -39.7301 69 -76.8159 70 -75.9383 71 -77.3396 72 -77.3289 73 -95.4668 E-fermi : 0.0772 XC(G=0): -5.1417 alpha+bet : -5.4423 Fermi energy: 0.0771765888 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1253 1.00000 2 -21.7277 1.00000 3 -21.2781 1.00000 4 -20.4726 1.00000 5 -11.2090 1.00000 6 -9.5293 1.00000 7 -8.9891 1.00000 8 -8.3495 1.00000 9 -8.1615 1.00000 10 -7.6936 1.00000 11 -7.6913 1.00000 12 -7.6912 1.00000 13 -7.6837 1.00000 14 -7.6797 1.00000 15 -7.6794 1.00000 16 -7.5162 1.00000 17 -7.4177 1.00000 18 -7.2768 1.00000 19 -7.0538 1.00000 20 -7.0010 1.00000 21 -6.7596 1.00000 22 -6.7592 1.00000 23 -6.7553 1.00000 24 -6.6241 1.00000 25 -6.6158 1.00000 26 -6.6147 1.00000 27 -6.6112 1.00000 28 -6.6058 1.00000 29 -6.5971 1.00000 30 -6.5942 1.00000 31 -6.5900 1.00000 32 -6.5881 1.00000 33 -6.1937 1.00000 34 -6.1527 1.00000 35 -6.1502 1.00000 36 -6.0930 1.00000 37 -5.8658 1.00000 38 -5.8596 1.00000 39 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EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | 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) -37.69803 E6 (eV) : -19.9306 E8 (eV) : -17.7675 % 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 388331.50363387577.00058************ -488.25961 -177.44867 64.18641 Hartree398682.18158398087.96808************ -305.04335 -121.43275 85.20257 E(xc) -2990.71368 -2991.32697 -3010.14852 -0.70201 -0.20828 -0.10594 Local ************************805036.18829 774.44518 300.28151 -145.85849 n-local 306.58935 307.41110 244.88899 -0.88951 -1.14266 -0.65144 augment 3336.04540 3335.86472 3451.81358 0.61490 -0.24215 -0.57078 Kinetic 9847.00382 9849.25522 10190.08574 18.90671 -1.74940 -3.20369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.66944 -39.61905 -26.64807 0.02453 0.02174 -0.01992 ------------------------------------------------------------------------------------- Total -65.96945 -65.30359 2.93916 -0.90316 -1.92067 -1.02129 in kB -34.17594 -33.83098 1.52265 -0.46789 -0.99502 -0.52909 external pressure = -22.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.109E+01 -.644E-01 0.287E+04 0.107E+01 0.966E-01 -.287E+04 0.201E-01 -.281E-01 -.101E+01 0.132E-02 -.647E-02 -.681E-02 -.383E+00 -.212E+01 0.287E+04 0.383E+00 0.211E+01 -.287E+04 -.238E-02 0.686E-02 -.103E+01 -.613E-03 -.223E-02 -.962E-02 -.626E+00 -.770E+00 0.287E+04 0.621E+00 0.790E+00 -.287E+04 0.679E-02 -.148E-01 -.105E+01 -.929E-03 -.578E-02 -.780E-02 0.216E+00 -.281E+01 0.287E+04 -.223E+00 0.280E+01 -.287E+04 0.612E-02 0.147E-01 -.105E+01 0.418E-03 -.266E-02 -.925E-02 0.729E-01 0.186E+01 0.287E+04 -.782E-01 -.186E+01 -.287E+04 0.686E-02 -.104E-01 -.105E+01 0.151E-02 0.303E-02 -.566E-02 -.306E+00 0.144E+00 0.286E+04 0.302E+00 -.179E+00 -.286E+04 0.384E-02 0.250E-01 -.108E+01 0.228E-02 0.641E-02 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0.324E+01 -.626E+01 0.683E-03 0.465E-02 -.157E-02 ----------------------------------------------------------------------------------------------- -.551E+02 0.745E-01 -.310E+02 -.313E-12 0.398E-12 0.371E-10 0.551E+02 -.559E-01 0.304E+02 0.597E-02 -.173E-01 0.599E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00378 6.36628 0.01683 0.001344 -0.002443 -0.012083 9.61933 8.76643 0.01352 -0.002990 0.001462 -0.010995 8.23320 6.36683 0.01207 0.000753 -0.000764 -0.015473 6.84531 8.76745 0.01886 -0.000456 0.000440 -0.014651 12.38978 3.96393 0.01776 0.003083 -0.004548 -0.010444 11.00559 1.56196 0.02719 0.002825 -0.003603 -0.007686 9.61941 3.96367 0.01634 0.000823 -0.003200 -0.014744 2.69109 1.56648 0.02245 0.000743 -0.001325 -0.010805 15.16111 8.76631 0.02382 0.000556 -0.001637 -0.014723 13.77294 6.36715 0.01411 0.000644 -0.002913 -0.005845 12.38901 8.76470 0.02100 0.002039 -0.003362 -0.004881 5.45927 6.36667 0.01045 -0.001437 0.001855 -0.013905 8.23216 1.56126 0.02354 0.001660 -0.005800 -0.009277 6.84713 3.96314 0.01371 -0.000206 -0.002536 -0.017426 5.46078 1.56312 0.02733 -0.001333 -0.000912 0.000791 4.07438 3.96380 0.01676 -0.000159 -0.002905 0.001466 12.39021 7.16189 2.31640 0.001677 0.000772 -0.008872 11.00771 4.75967 2.30942 0.003020 0.003854 -0.020372 9.62123 7.16571 2.30802 0.005269 0.001600 -0.021946 13.77790 4.76175 2.30927 0.005789 0.001237 -0.006929 11.00621 9.56262 2.32112 0.004860 0.006249 -0.011880 4.08419 2.36716 2.32799 0.019163 0.011872 0.024228 8.23728 9.56993 2.31009 0.003296 0.008391 -0.014430 12.39895 2.36247 2.32192 0.007586 0.004055 -0.013206 8.23439 4.76107 2.30200 0.002914 -0.002543 -0.022203 6.84669 7.16328 2.30269 0.000513 -0.000599 -0.034343 5.46239 4.76085 2.30422 0.002581 -0.006512 -0.004404 15.16101 7.16081 2.30977 -0.000255 -0.001378 -0.014902 9.62034 2.35893 2.31577 -0.004348 0.004501 -0.021748 13.77513 9.56232 2.32282 -0.000936 0.003775 -0.009222 6.84790 2.36281 2.31996 -0.003981 0.008531 -0.000246 16.54955 9.56128 2.32524 -0.001533 0.008857 -0.018781 5.47204 3.16303 4.58918 0.031584 0.023014 0.055824 4.07278 5.55769 4.55367 -0.000410 0.002420 -0.010549 2.69596 3.15894 4.58365 0.015624 0.003923 -0.008137 12.38887 5.55458 4.56681 0.006140 0.003638 -0.014522 6.84751 0.75956 4.58513 -0.001974 0.000913 -0.009651 11.00558 7.96268 4.57624 0.004181 0.006820 -0.019029 4.07739 0.76391 4.58172 0.007705 0.013547 -0.013947 13.77774 7.96552 4.57277 0.006285 0.006533 -0.011753 9.62711 5.55874 4.55281 0.013183 -0.000610 -0.042512 8.23875 3.15550 4.56163 0.012889 0.000488 -0.019310 6.85323 5.56135 4.54212 0.002849 0.023877 -0.027744 11.01387 3.14849 4.56618 0.013772 -0.001802 -0.040771 8.23311 7.97992 4.54919 -0.002773 0.035993 -0.061221 1.30635 0.76251 4.58235 0.008125 0.012001 -0.011230 5.46255 7.96471 4.56795 0.002377 0.022537 -0.038340 9.62121 0.75919 4.58346 0.004518 0.008864 -0.018035 6.84665 3.95577 6.84053 -0.006188 0.002969 -0.024012 5.45798 1.54741 6.88780 -0.012537 -0.024333 0.011601 4.05801 3.96330 6.86525 -0.030425 0.020300 0.031047 8.23668 1.55269 6.87936 0.011990 -0.008861 -0.017084 5.46294 6.37672 6.81434 -0.011499 0.044547 -0.038153 15.15974 8.76128 6.88473 0.002825 0.016075 -0.007512 13.76228 6.36803 6.84529 0.002548 0.012718 0.005847 12.38966 8.76150 6.88376 0.007109 0.003614 -0.002117 2.68670 1.55377 6.88607 0.009139 0.012586 -0.001002 12.38675 3.95738 6.87423 0.022825 0.008864 -0.004196 11.00526 1.55450 6.88533 0.017061 0.002404 -0.011007 9.64667 3.95439 6.83336 0.062087 0.007354 -0.069964 9.62142 8.76539 6.87550 0.020543 0.037297 -0.005217 8.26098 6.39877 6.79744 0.054168 0.081514 -0.075178 6.85093 8.76504 6.87551 -0.001347 0.031836 -0.009888 11.00785 6.36157 6.87144 0.028096 0.014473 -0.009231 8.22022 3.95141 9.28384 -0.252042 0.025005 0.081921 8.11910 5.38903 8.76188 -0.405017 0.003473 0.014426 5.57829 4.85649 9.50433 0.055077 0.028345 -0.010005 4.67194 6.10157 9.47255 -0.132926 -0.029620 -0.035913 7.53677 4.63925 9.09104 0.275041 -0.234483 -0.280368 4.64744 5.13078 9.35774 0.014906 -0.037724 0.197719 8.72313 3.62689 11.18300 0.148527 -0.158833 0.254460 6.59071 4.87906 11.55585 -0.177435 0.220182 0.334863 7.55150 3.89826 12.00026 0.119894 -0.262332 0.319826 ----------------------------------------------------------------------------------- total drift: -0.000637 0.001233 -0.005909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8358599396 eV energy without entropy= -454.8364757816 energy(sigma->0) = -454.83606522 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 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 7.198 7.837 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 7.838 26 0.365 0.274 7.199 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.367 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 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.199 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 7.201 7.785 50 0.374 0.212 7.208 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 7.805 54 0.375 0.214 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.216 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.378 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 7.794 64 0.376 0.217 7.203 7.795 65 1.154 0.640 0.353 2.146 66 1.147 0.651 0.340 2.138 67 1.165 0.652 0.351 2.167 68 1.178 0.629 0.350 2.157 69 0.149 0.637 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.521 0.700 0.111 1.332 -------------------------------------------------- tot 29.46 21.43 462.38 513.28 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 0.000 0.000 -0.000 0.000 18 -0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 0.000 0.000 37 0.000 0.000 -0.000 0.000 38 0.000 0.000 0.000 0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 0.000 0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 0.000 0.000 56 0.000 0.000 0.000 0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 0.000 0.000 65 0.000 0.000 -0.000 0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6545.851 User time (sec): 5861.719 System time (sec): 684.132 Elapsed time (sec): 6549.783 Maximum memory used (kb): 223644. Average memory used (kb): N/A Minor page faults: 223893 Major page faults: 0 Voluntary context switches: 3895