vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:15:57 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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 27 2.77 26 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78 51 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77 62 2.78 45 2.78 64 2.80 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.81 59 2.81 45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 66 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.77 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.30 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79 49 2.79 43 2.79 63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80 36 2.81 65 0.581 0.358 0.331- 71 0.98 66 2.01 73 2.06 66 0.466 0.551 0.306- 69 1.02 65 2.01 62 2.30 60 2.78 67 0.244 0.509 0.331- 70 0.99 68 1.54 68 0.102 0.645 0.330- 70 0.98 67 1.54 69 0.408 0.565 0.334- 66 1.02 70 0.151 0.553 0.316- 68 0.98 67 0.99 71 0.599 0.341 0.364- 65 0.98 72 0.344 0.461 0.394- 73 0.460 0.483 0.384- 65 2.06 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660802820 0.662991820 0.000686930 0.411029270 0.913052890 0.000584770 0.410958740 0.663088500 0.000677840 0.160785770 0.913080590 0.000940530 0.910782280 0.412896290 0.000719930 0.911107540 0.162723060 0.001065250 0.661018750 0.412896290 0.000777720 0.160938710 0.163022300 0.000665940 0.910870090 0.913018070 0.001126810 0.910592460 0.663167530 0.000589340 0.660759560 0.912997290 0.000828100 0.160846650 0.663046410 0.000576960 0.660989200 0.162763140 0.000924710 0.411105710 0.412838790 0.000720050 0.411048400 0.162799120 0.000853710 0.160939800 0.412865760 0.000527000 0.744396770 0.745776460 0.079758070 0.744663500 0.495444970 0.079766230 0.494360750 0.746140290 0.079664510 0.994461790 0.495736880 0.079414630 0.494533820 0.995727140 0.079977750 0.244638200 0.245814990 0.079707270 0.244546340 0.996198770 0.079666710 0.995004000 0.245441830 0.079908270 0.494499430 0.495802090 0.079630780 0.244317810 0.745809730 0.079715220 0.244476030 0.495660710 0.079427680 0.994640560 0.745547470 0.079799530 0.744960350 0.245275970 0.079918380 0.744448360 0.995673580 0.080090950 0.494562000 0.245625350 0.079883670 0.994977930 0.994974870 0.080412480 0.328375480 0.328213080 0.157291350 0.077893730 0.578239810 0.156793390 0.077784690 0.328213500 0.157325040 0.827889870 0.578011400 0.157204580 0.578125240 0.078708980 0.157830970 0.577991350 0.828580840 0.157633990 0.327836540 0.078829980 0.157653260 0.827727270 0.829069930 0.157552230 0.578384500 0.578311870 0.157262820 0.579069610 0.328168750 0.157363560 0.328076440 0.578511240 0.157036310 0.828424570 0.327772610 0.157672990 0.327564410 0.829544120 0.157211750 0.077941280 0.078387740 0.157827590 0.078563670 0.827545150 0.158209790 0.828380060 0.078214460 0.158004260 0.413003030 0.409796070 0.235697450 0.411735360 0.160788050 0.236884610 0.160736780 0.409503240 0.235254720 0.661715400 0.161122780 0.237115980 0.161623600 0.660270780 0.236245560 0.910902560 0.911571360 0.237217790 0.909318010 0.662029300 0.235463870 0.661006800 0.911742870 0.236971380 0.161260150 0.160655230 0.236889270 0.910678040 0.411147360 0.236645920 0.911236250 0.161226710 0.237167420 0.661747180 0.411188220 0.237014820 0.411342550 0.911575890 0.236737160 0.412233070 0.662073740 0.235653700 0.161741810 0.911581740 0.236935250 0.661288580 0.661558400 0.236664280 0.581100210 0.357595430 0.331372490 0.466353340 0.550847640 0.305785760 0.243814400 0.508977620 0.331167430 0.102455620 0.645489800 0.330358970 0.407538430 0.564708830 0.334225480 0.151131060 0.553172840 0.316359190 0.599273940 0.341108610 0.364379980 0.344403540 0.461038960 0.394199240 0.460432280 0.483325560 0.384492090 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 0.970587 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66080282 0.66299182 0.00068693 0.41102927 0.91305289 0.00058477 0.41095874 0.66308850 0.00067784 0.16078577 0.91308059 0.00094053 0.91078228 0.41289629 0.00071993 0.91110754 0.16272306 0.00106525 0.66101875 0.41289629 0.00077772 0.16093871 0.16302230 0.00066594 0.91087009 0.91301807 0.00112681 0.91059246 0.66316753 0.00058934 0.66075956 0.91299729 0.00082810 0.16084665 0.66304641 0.00057696 0.66098920 0.16276314 0.00092471 0.41110571 0.41283879 0.00072005 0.41104840 0.16279912 0.00085371 0.16093980 0.41286576 0.00052700 0.74439677 0.74577646 0.07975807 0.74466350 0.49544497 0.07976623 0.49436075 0.74614029 0.07966451 0.99446179 0.49573688 0.07941463 0.49453382 0.99572714 0.07997775 0.24463820 0.24581499 0.07970727 0.24454634 0.99619877 0.07966671 0.99500400 0.24544183 0.07990827 0.49449943 0.49580209 0.07963078 0.24431781 0.74580973 0.07971522 0.24447603 0.49566071 0.07942768 0.99464056 0.74554747 0.07979953 0.74496035 0.24527597 0.07991838 0.74444836 0.99567358 0.08009095 0.49456200 0.24562535 0.07988367 0.99497793 0.99497487 0.08041248 0.32837548 0.32821308 0.15729135 0.07789373 0.57823981 0.15679339 0.07778469 0.32821350 0.15732504 0.82788987 0.57801140 0.15720458 0.57812524 0.07870898 0.15783097 0.57799135 0.82858084 0.15763399 0.32783654 0.07882998 0.15765326 0.82772727 0.82906993 0.15755223 0.57838450 0.57831187 0.15726282 0.57906961 0.32816875 0.15736356 0.32807644 0.57851124 0.15703631 0.82842457 0.32777261 0.15767299 0.32756441 0.82954412 0.15721175 0.07794128 0.07838774 0.15782759 0.07856367 0.82754515 0.15820979 0.82838006 0.07821446 0.15800426 0.41300303 0.40979607 0.23569745 0.41173536 0.16078805 0.23688461 0.16073678 0.40950324 0.23525472 0.66171540 0.16112278 0.23711598 0.16162360 0.66027078 0.23624556 0.91090256 0.91157136 0.23721779 0.90931801 0.66202930 0.23546387 0.66100680 0.91174287 0.23697138 0.16126015 0.16065523 0.23688927 0.91067804 0.41114736 0.23664592 0.91123625 0.16122671 0.23716742 0.66174718 0.41118822 0.23701482 0.41134255 0.91157589 0.23673716 0.41223307 0.66207374 0.23565370 0.16174181 0.91158174 0.23693525 0.66128858 0.66155840 0.23666428 0.58110021 0.35759543 0.33137249 0.46635334 0.55084764 0.30578576 0.24381440 0.50897762 0.33116743 0.10245562 0.64548980 0.33035897 0.40753843 0.56470883 0.33422548 0.15113106 0.55317284 0.31635919 0.59927394 0.34110861 0.36437998 0.34440354 0.46103896 0.39419924 0.46043228 0.48332556 0.38449209 position of ions in cartesian coordinates (Angst): 11.00151535 6.36573999 0.01995697 9.61850207 8.76671042 0.01698898 8.23205526 6.36666827 0.01969289 6.84423126 8.76697638 0.02732467 12.38662052 3.96443870 0.02091570 11.00340410 1.56239136 0.03094808 9.61751753 3.96443870 0.02259464 2.68801700 1.56526452 0.01934716 15.15999364 8.76637610 0.03273655 13.77188186 6.36742708 0.01712175 12.38692831 8.76617658 0.02405830 5.45885450 6.36626414 0.01676208 8.23058955 1.56277619 0.02686506 6.84643819 3.96388661 0.02091919 5.45972064 1.56312165 0.02480233 4.07302357 3.96414556 0.01531062 12.38722545 7.16059972 2.31716434 11.00248281 4.75703284 2.31740141 9.61711827 7.16409304 2.31444619 13.77358936 4.75983562 2.30718658 11.00260905 9.56051023 2.32354657 4.07494183 2.36020154 2.31568848 8.23363761 9.56503860 2.31451011 12.39210294 2.35661863 2.32152801 8.23091875 4.76046174 2.31346626 6.84308505 7.16091916 2.31591944 5.45815088 4.75910427 2.30756571 15.16038364 7.15840106 2.31836885 9.61897486 2.35502612 2.32182173 13.77308937 9.55999597 2.32683531 6.84477046 2.35838070 2.32081332 16.54681210 9.55328728 2.33617653 5.46009820 3.15134979 4.56969316 4.06904281 5.55199050 4.55522622 2.68182579 3.15135382 4.57067194 12.38290795 5.54979741 4.56717228 6.84593526 0.75572712 4.58537042 11.00132725 7.95564897 4.57964768 4.07168052 0.75688891 4.58020752 13.77283538 7.96034499 4.57727235 9.61833279 5.55268238 4.56886430 8.23927291 3.15092415 4.57179104 6.84429786 5.55459664 4.56228363 11.00165014 3.14712060 4.58078072 8.23020900 7.96489794 4.56738059 1.29866552 0.75264273 4.58527223 5.45848180 7.94570476 4.59637606 9.61774378 0.75097897 4.59040492 6.85060642 3.93467182 6.84757951 5.45618863 1.54381229 6.88206937 4.05213275 3.93186020 6.83471714 8.22954760 1.54702621 6.88879123 5.45208190 6.33961383 6.86350343 15.15233387 8.75248546 6.89174905 13.75144244 6.35649832 6.84079345 12.38271562 8.75413222 6.88459025 2.67845904 1.54253701 6.88220476 12.37576971 3.94764628 6.87513485 10.99653615 1.54802410 6.89028568 9.61612496 3.94803860 6.88585229 9.61378770 8.75252895 6.87778559 8.24055836 6.35692501 6.84630847 6.84652198 8.75258512 6.88354059 10.99895483 6.35197696 6.87566825 8.42491126 3.43346548 9.62717022 8.22400810 5.28898358 8.88381399 5.52463707 4.88696707 9.62121274 4.71415489 6.19769371 9.59772502 7.64877194 5.42207230 9.71005647 4.74206020 5.31130908 9.19099764 8.53500772 3.27516668 10.58611743 6.37411317 4.42668229 11.45243887 7.78405670 4.64066788 11.17042275 -------------------------------------------------------------------------------------------------------- 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 4617 (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 : 9000 total energy-change (2. order) : 0.4226238E+04 (-0.2538979E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.816419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849792 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404385.95570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92682413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00022452 eigenvalues EBANDS = 2472.37052915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.23770930 eV energy without entropy = 4226.23748478 energy(sigma->0) = 4226.23763446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330699E+04 (-0.3928818E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.816419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849792 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404385.95570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92682413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00156586 eigenvalues EBANDS = -1858.32669567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.46130590 eV energy without entropy = -104.45974004 energy(sigma->0) = -104.46078395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3219468E+03 (-0.3016140E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.816419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849792 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404385.95570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92682413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00623857 eigenvalues EBANDS = -2180.28128218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.40808798 eV energy without entropy = -426.41432655 energy(sigma->0) = -426.41016750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.8527724E+01 (-0.8421860E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.816419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849792 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404385.95570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92682413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00958004 eigenvalues EBANDS = -2188.81234717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93581149 eV energy without entropy = -434.94539154 energy(sigma->0) = -434.93900484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2902880E+00 (-0.2894204E+00) number of electron 674.0000009 magnetization 69.7809145 augmentation part 188.7092164 magnetization 54.6781263 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.816419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99275E+01 rms(broyden)= 0.99271E+01 rms(prec ) = 0.99956E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849792 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404385.95570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92682413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00963501 eigenvalues EBANDS = -2189.10269008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22609944 eV energy without entropy = -435.23573445 energy(sigma->0) = -435.22931111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5738267E+02 (-0.1148547E+02) number of electron 674.0000010 magnetization 66.5483485 augmentation part 198.5388423 magnetization 47.9475415 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.152313 electrons x Angstroem Tr[quadrupol] -14333.373588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction 1.302594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68044E+01 rms(broyden)= 0.68042E+01 rms(prec ) = 0.70201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0514 1.0514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95424260 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403652.42369614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.52054231 PAW double counting = 52050.20974865 -50341.34353724 entropy T*S EENTRO = 0.00167303 eigenvalues EBANDS = -2785.14780850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.84342527 eV energy without entropy = -377.84509830 energy(sigma->0) = -377.84398295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) :-0.1478914E+03 (-0.1834889E+02) number of electron 674.0000010 magnetization 63.7343336 augmentation part 193.6196430 magnetization 52.1673849 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.270939 electrons x Angstroem Tr[quadrupol] -14353.632315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150876 eV added-field ion interaction -46.523925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95082E+01 rms(broyden)= 0.95080E+01 rms(prec ) = 0.11031E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.3701 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.97752632 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404429.15946597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49344070 PAW double counting = 57060.66146707 -55396.77613400 entropy T*S EENTRO = -0.01270945 eigenvalues EBANDS = -2049.30440678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.73487208 eV energy without entropy = -525.72216263 energy(sigma->0) = -525.73063560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.7539507E+02 (-0.8228850E+01) number of electron 674.0000010 magnetization 62.3235689 augmentation part 199.4870706 magnetization 48.4302371 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.209196 electrons x Angstroem Tr[quadrupol] -14348.422721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.142783 eV added-field ion interaction 71.624774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67135E+01 rms(broyden)= 0.67130E+01 rms(prec ) = 0.84451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7927 1.6464 0.4868 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.13431775 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403931.83159537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38874064 PAW double counting = 60056.86149229 -58426.28301678 entropy T*S EENTRO = -0.00393322 eigenvalues EBANDS = -2559.99121294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.33979759 eV energy without entropy = -450.33586437 energy(sigma->0) = -450.33848651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.1943826E+01 (-0.4386211E+01) number of electron 674.0000010 magnetization 60.2242681 augmentation part 200.1249161 magnetization 48.2167336 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.135072 electrons x Angstroem Tr[quadrupol] -14336.429750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133363 eV added-field ion interaction -56.481028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67799E+01 rms(broyden)= 0.67795E+01 rms(prec ) = 0.94756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 2.0509 0.7112 0.3033 0.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.03793679 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403725.49801231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08878582 PAW double counting = 60962.50291208 -59341.16846383 entropy T*S EENTRO = -0.00696019 eigenvalues EBANDS = -2627.73757952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.39597112 eV energy without entropy = -448.38901093 energy(sigma->0) = -448.39365106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) : 0.4900537E+02 (-0.4538469E+01) number of electron 674.0000010 magnetization 58.0823136 augmentation part 201.2051955 magnetization 40.1205511 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.156555 electrons x Angstroem Tr[quadrupol] -14348.769728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039133 eV added-field ion interaction 27.144667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45297E+01 rms(broyden)= 0.45294E+01 rms(prec ) = 0.54098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.2652 0.7707 0.3421 0.2675 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.75786136 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403942.02641757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49901624 PAW double counting = 61880.90438654 -60267.43618114 entropy T*S EENTRO = -0.00045769 eigenvalues EBANDS = -2438.47421714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.39059937 eV energy without entropy = -399.39014168 energy(sigma->0) = -399.39044681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9601 total energy-change (2. order) : 0.2147307E+02 (-0.8057176E+00) number of electron 674.0000010 magnetization 57.1012260 augmentation part 201.0398571 magnetization 41.6534367 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.204324 electrons x Angstroem Tr[quadrupol] -14348.746492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction 4.185909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27177E+01 rms(broyden)= 0.27176E+01 rms(prec ) = 0.30553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9792 0.8011 0.8011 0.2861 0.2861 0.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.83701447 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404000.08211130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.17886474 PAW double counting = 62502.67508803 -60893.16270031 entropy T*S EENTRO = 0.01182268 eigenvalues EBANDS = -2332.76092047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91753212 eV energy without entropy = -377.92935480 energy(sigma->0) = -377.92147302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.2181025E+01 (-0.5546606E+00) number of electron 674.0000010 magnetization 56.1061105 augmentation part 201.1152847 magnetization 40.6488546 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.185807 electrons x Angstroem Tr[quadrupol] -14346.604845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001010 eV added-field ion interaction 4.360942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21871E+01 rms(broyden)= 0.21870E+01 rms(prec ) = 0.25878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.9142 0.8574 0.8574 0.4170 0.2675 0.2675 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01225893 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403954.68467558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.54699471 PAW double counting = 61850.43967554 -60231.91831033 entropy T*S EENTRO = -0.00546579 eigenvalues EBANDS = -2386.51239512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73650761 eV energy without entropy = -375.73104182 energy(sigma->0) = -375.73468568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.1874345E+00 (-0.2325353E+00) number of electron 674.0000010 magnetization 54.7495910 augmentation part 200.9013533 magnetization 38.6371461 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.026818 electrons x Angstroem Tr[quadrupol] -14345.799722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.469389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13731E+01 rms(broyden)= 0.13730E+01 rms(prec ) = 0.14704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 1.9841 0.8993 0.8993 0.6588 0.2786 0.2786 0.1092 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12169485 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403951.82736423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44584491 PAW double counting = 61802.89963916 -60182.85745043 entropy T*S EENTRO = -0.00117055 eigenvalues EBANDS = -2384.71567684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54907310 eV energy without entropy = -375.54790255 energy(sigma->0) = -375.54868292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.2521260E+01 (-0.1094703E+00) number of electron 674.0000010 magnetization 53.1462006 augmentation part 200.8476903 magnetization 36.7828905 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.189524 electrons x Angstroem Tr[quadrupol] -14345.735130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -3.317246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11556E+01 rms(broyden)= 0.11555E+01 rms(prec ) = 0.12692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6407 2.0084 0.9653 0.9653 0.6376 0.1092 0.3016 0.3016 0.2388 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33402990 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403965.52916655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05610630 PAW double counting = 61955.80341492 -60336.72140284 entropy T*S EENTRO = -0.01144072 eigenvalues EBANDS = -2366.38728372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.07033269 eV energy without entropy = -378.05889196 energy(sigma->0) = -378.06651911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.4861506E+01 (-0.1118143E+00) number of electron 674.0000010 magnetization 50.7684745 augmentation part 200.7545719 magnetization 34.2562663 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.231270 electrons x Angstroem Tr[quadrupol] -14346.002496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -3.357892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.13680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 2.0107 1.0890 1.0890 0.5768 0.5405 0.5405 0.2762 0.2762 0.1092 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29287082 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403983.52247814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30668411 PAW double counting = 61979.80493498 -60360.11790840 entropy T*S EENTRO = 0.00174640 eigenvalues EBANDS = -2351.08309862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93183882 eV energy without entropy = -382.93358522 energy(sigma->0) = -382.93242095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.5499789E+01 (-0.2401932E+00) number of electron 674.0000010 magnetization 47.5344060 augmentation part 200.4129744 magnetization 32.0618569 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.078390 electrons x Angstroem Tr[quadrupol] -14346.655215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -1.138179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98018E+00 rms(broyden)= 0.98015E+00 rms(prec ) = 0.10425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7351 2.0390 1.4062 1.4062 0.9891 0.5712 0.5712 0.2792 0.2792 0.1092 0.2343 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51396843 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404013.55445752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.13421754 PAW double counting = 61901.68080262 -60279.96537451 entropy T*S EENTRO = 0.00540927 eigenvalues EBANDS = -2327.63160361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43162775 eV energy without entropy = -388.43703702 energy(sigma->0) = -388.43343084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.5632710E+01 (-0.1648038E+00) number of electron 674.0000010 magnetization 46.1583617 augmentation part 200.1823593 magnetization 31.4190699 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.081082 electrons x Angstroem Tr[quadrupol] -14347.288150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction 1.177257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84399E+00 rms(broyden)= 0.84395E+00 rms(prec ) = 0.89845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 2.0737 1.4452 1.4452 1.0124 0.5091 0.5091 0.4832 0.1092 0.2777 0.2777 0.2011 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82939213 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404041.07731831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50194008 PAW double counting = 61840.13495006 -60216.86523200 entropy T*S EENTRO = -0.00218149 eigenvalues EBANDS = -2305.97129856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.06433806 eV energy without entropy = -394.06215657 energy(sigma->0) = -394.06361089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.9772622E+00 (-0.2844951E-01) number of electron 674.0000010 magnetization 43.1662266 augmentation part 200.1474140 magnetization 28.6668239 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.066237 electrons x Angstroem Tr[quadrupol] -14347.244707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 0.764091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73065E+00 rms(broyden)= 0.73064E+00 rms(prec ) = 0.76204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 1.9763 1.9763 1.0407 1.0407 0.7380 0.7380 0.6309 0.1092 0.2780 0.2780 0.2926 0.2279 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41628929 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404043.17442355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00300988 PAW double counting = 61822.41510830 -60198.86513663 entropy T*S EENTRO = -0.00331470 eigenvalues EBANDS = -2304.21854288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.04160027 eV energy without entropy = -395.03828557 energy(sigma->0) = -395.04049537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.2917548E+01 (-0.7522439E-01) number of electron 674.0000010 magnetization 40.7356097 augmentation part 200.1644899 magnetization 27.1809728 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.029817 electrons x Angstroem Tr[quadrupol] -14347.075692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.166036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67241E+00 rms(broyden)= 0.67240E+00 rms(prec ) = 0.70375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 2.2571 2.2571 0.8945 0.8945 0.9021 0.9021 0.5905 0.3922 0.1092 0.2791 0.2791 0.2573 0.2016 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81833698 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404038.93563972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.23338647 PAW double counting = 61750.57398189 -60126.20049693 entropy T*S EENTRO = -0.00622416 eigenvalues EBANDS = -2309.82790247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.95914790 eV energy without entropy = -397.95292374 energy(sigma->0) = -397.95707318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.2197636E+01 (-0.5419759E-01) number of electron 674.0000010 magnetization 40.1032226 augmentation part 200.1632103 magnetization 27.4698712 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.000816 electrons x Angstroem Tr[quadrupol] -14347.069511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.026458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61611E+00 rms(broyden)= 0.61611E+00 rms(prec ) = 0.65255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 2.2625 2.2625 0.9134 0.9134 0.9156 0.9156 0.5463 0.3968 0.1092 0.2800 0.2800 0.2595 0.2188 0.2080 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62586876 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404036.12970119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78869360 PAW double counting = 61692.22297141 -60067.17573064 entropy T*S EENTRO = -0.01723865 eigenvalues EBANDS = -2313.85705709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.15678376 eV energy without entropy = -400.13954510 energy(sigma->0) = -400.15103754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.4820253E+00 (-0.6165666E-02) number of electron 674.0000010 magnetization 38.1274792 augmentation part 200.1590378 magnetization 25.7800294 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.010048 electrons x Angstroem Tr[quadrupol] -14347.138131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.475681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59209E+00 rms(broyden)= 0.59209E+00 rms(prec ) = 0.62311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.2985 2.2985 1.0495 1.0495 0.9631 0.9631 0.5466 0.5466 0.5812 0.1092 0.2784 0.2784 0.3147 0.2451 0.2009 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17664347 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404035.82455147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40310771 PAW double counting = 61687.74728220 -60062.67510051 entropy T*S EENTRO = -0.02052042 eigenvalues EBANDS = -2313.83108012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63880909 eV energy without entropy = -400.61828867 energy(sigma->0) = -400.63196895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11779 total energy-change (2. order) :-0.1612361E+01 (-0.2909512E-01) number of electron 674.0000010 magnetization 32.8858080 augmentation part 200.1386299 magnetization 21.4229962 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.001046 electrons x Angstroem Tr[quadrupol] -14347.405346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.055744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55992E+00 rms(broyden)= 0.55992E+00 rms(prec ) = 0.57702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 3.3875 1.9788 1.4529 1.4529 0.9823 0.9823 0.6622 0.6062 0.6062 0.1092 0.3562 0.2787 0.2787 0.2640 0.2344 0.2002 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70807085 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404037.62796835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.06654856 PAW double counting = 61696.10212856 -60071.28242736 entropy T*S EENTRO = -0.02159890 eigenvalues EBANDS = -2312.58133319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.25116980 eV energy without entropy = -402.22957090 energy(sigma->0) = -402.24397017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14199 total energy-change (2. order) :-0.3739256E+01 (-0.1499968E+00) number of electron 674.0000010 magnetization 27.9159682 augmentation part 200.0808555 magnetization 18.4400354 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.031766 electrons x Angstroem Tr[quadrupol] -14347.858288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.598581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49491E+00 rms(broyden)= 0.49489E+00 rms(prec ) = 0.50797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 4.9058 2.0558 1.5191 1.5191 0.9293 0.9293 0.7455 0.6430 0.6430 0.4727 0.1092 0.2783 0.2783 0.3213 0.2576 0.2308 0.2012 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25087824 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404036.52941126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97164304 PAW double counting = 61693.14895002 -60068.89594226 entropy T*S EENTRO = -0.01212583 eigenvalues EBANDS = -2315.30982804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.99042606 eV energy without entropy = -405.97830023 energy(sigma->0) = -405.98638411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14225 total energy-change (2. order) :-0.3614334E+01 (-0.1209007E+00) number of electron 674.0000010 magnetization 24.0029322 augmentation part 200.0195116 magnetization 16.5829637 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.021605 electrons x Angstroem Tr[quadrupol] -14347.776428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.893864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59783E+00 rms(broyden)= 0.59782E+00 rms(prec ) = 0.63515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 6.3351 2.0849 1.5742 1.5742 0.9457 0.9457 0.7452 0.6672 0.6672 0.4564 0.1092 0.3774 0.2787 0.2787 0.2810 0.2499 0.2178 0.2011 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54617782 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404021.68618858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95097561 PAW double counting = 61625.87382865 -60001.69242664 entropy T*S EENTRO = -0.02464434 eigenvalues EBANDS = -2329.95789290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60476035 eV energy without entropy = -409.58011601 energy(sigma->0) = -409.59654557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13317 total energy-change (2. order) :-0.2026736E+01 (-0.6266109E-01) number of electron 674.0000010 magnetization 21.4904666 augmentation part 200.0187310 magnetization 15.7918420 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.003926 electrons x Angstroem Tr[quadrupol] -14347.525894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.150722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60570E+00 rms(broyden)= 0.60569E+00 rms(prec ) = 0.65449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 6.9402 2.0840 1.6128 1.6128 0.9744 0.9744 0.6919 0.6919 0.6795 0.4102 0.4102 0.1092 0.2795 0.2795 0.3132 0.2613 0.2261 0.1998 0.2053 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50160502 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404003.94408829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14513196 PAW double counting = 61567.13742686 -59943.09856979 entropy T*S EENTRO = -0.02952243 eigenvalues EBANDS = -2346.72888962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63149625 eV energy without entropy = -411.60197383 energy(sigma->0) = -411.62165545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.8396600E+00 (-0.1847051E-01) number of electron 674.0000010 magnetization 21.2334790 augmentation part 200.0191039 magnetization 16.8093574 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.009952 electrons x Angstroem Tr[quadrupol] -14347.409879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.352350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60404E+00 rms(broyden)= 0.60403E+00 rms(prec ) = 0.64501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 6.8266 2.0952 1.5832 1.5832 0.9526 0.9526 0.6738 0.6738 0.7028 0.3112 0.4762 0.4762 0.1092 0.2788 0.2788 0.3149 0.2601 0.2312 0.2006 0.2080 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29997442 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403992.26000514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29026017 PAW double counting = 61543.05110535 -59919.25434142 entropy T*S EENTRO = -0.02274323 eigenvalues EBANDS = -2357.96081647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47115629 eV energy without entropy = -412.44841306 energy(sigma->0) = -412.46357522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.1730633E+00 (-0.1015914E-02) number of electron 674.0000010 magnetization 22.4228141 augmentation part 200.0225068 magnetization 18.1400739 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010202 electrons x Angstroem Tr[quadrupol] -14347.385053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.361184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60646E+00 rms(broyden)= 0.60646E+00 rms(prec ) = 0.64733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 6.7237 2.0627 1.5624 1.5624 0.9762 0.9401 0.9401 0.6912 0.6912 0.6473 0.5128 0.5128 0.1092 0.2786 0.2786 0.3250 0.2764 0.2387 0.2387 0.2013 0.2077 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29113982 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403990.99768242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10897943 PAW double counting = 61541.56164229 -59917.80649923 entropy T*S EENTRO = -0.02121048 eigenvalues EBANDS = -2359.16599903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64421959 eV energy without entropy = -412.62300911 energy(sigma->0) = -412.63714943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) : 0.2342462E+00 (-0.1734776E-02) number of electron 674.0000010 magnetization 24.2574244 augmentation part 200.0331752 magnetization 19.2378623 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.011684 electrons x Angstroem Tr[quadrupol] -14347.492093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.378810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57407E+00 rms(broyden)= 0.57407E+00 rms(prec ) = 0.61364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 6.5987 2.1259 2.0188 1.5525 1.5525 0.9547 0.9547 0.6962 0.6962 0.6487 0.5622 0.5622 0.3907 0.1092 0.2784 0.2784 0.3199 0.2904 0.2597 0.2314 0.2009 0.2074 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27351340 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403996.50661842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36157479 PAW double counting = 61565.56538830 -59941.83086544 entropy T*S EENTRO = -0.02759842 eigenvalues EBANDS = -2353.63077767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40997344 eV energy without entropy = -412.38237501 energy(sigma->0) = -412.40077396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) : 0.1634615E+00 (-0.3797765E-02) number of electron 674.0000010 magnetization 29.3155985 augmentation part 200.0496632 magnetization 23.1541186 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.017847 electrons x Angstroem Tr[quadrupol] -14347.609952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.578627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53003E+00 rms(broyden)= 0.53003E+00 rms(prec ) = 0.56642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 6.5431 4.2686 1.9685 1.5440 1.5440 1.0128 1.0128 0.6973 0.6973 0.7194 0.6491 0.6491 0.4649 0.1092 0.3467 0.2785 0.2785 0.2969 0.2579 0.2335 0.2085 0.2008 0.1898 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07369072 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404002.10761538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58363613 PAW double counting = 61605.44611539 -59981.89448065 entropy T*S EENTRO = -0.03089527 eigenvalues EBANDS = -2347.70237292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24651195 eV energy without entropy = -412.21561667 energy(sigma->0) = -412.23621352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14480 total energy-change (2. order) : 0.3402163E+00 (-0.1593072E-01) number of electron 674.0000010 magnetization 33.4519749 augmentation part 200.1025900 magnetization 24.6067850 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.027898 electrons x Angstroem Tr[quadrupol] -14347.775763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.904481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46108E+00 rms(broyden)= 0.46106E+00 rms(prec ) = 0.47645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 6.5434 6.6414 1.9874 1.5712 1.5712 1.0755 1.0755 0.7238 0.7238 0.7203 0.6374 0.6374 0.4745 0.4745 0.1092 0.3489 0.2785 0.2785 0.2990 0.2552 0.2332 0.2010 0.2078 0.1771 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74782353 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404008.73909035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22622054 PAW double counting = 61686.13767760 -60063.16053764 entropy T*S EENTRO = -0.00938062 eigenvalues EBANDS = -2340.49441876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90629568 eV energy without entropy = -411.89691506 energy(sigma->0) = -411.90316881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14228 total energy-change (2. order) : 0.4451515E-01 (-0.1204643E-01) number of electron 674.0000010 magnetization 32.6072117 augmentation part 200.1313886 magnetization 22.6166464 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.041908 electrons x Angstroem Tr[quadrupol] -14347.755008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.358705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60607E+00 rms(broyden)= 0.60606E+00 rms(prec ) = 0.61805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 6.6101 6.2057 1.9900 1.5678 1.5678 1.0722 1.0722 0.7212 0.7212 0.7282 0.6379 0.6379 0.4733 0.4733 0.1092 0.3489 0.2785 0.2785 0.2991 0.2553 0.2332 0.2010 0.2078 0.1772 0.1704 0.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29357042 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404007.01048347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62999410 PAW double counting = 61727.27841804 -60104.79021852 entropy T*S EENTRO = -0.00682570 eigenvalues EBANDS = -2341.64164544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86178053 eV energy without entropy = -411.85495483 energy(sigma->0) = -411.85950530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2884530E+00 (-0.4352848E-03) number of electron 674.0000010 magnetization 19.0489784 augmentation part 200.1268631 magnetization 9.2368847 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.038511 electrons x Angstroem Tr[quadrupol] -14347.725993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.248563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57258E+00 rms(broyden)= 0.57258E+00 rms(prec ) = 0.58452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 9.7820 2.1440 2.1440 2.0866 1.6687 1.6687 1.1276 1.1276 0.6990 0.6990 0.6408 0.6408 0.6621 0.6621 0.5816 0.1092 0.3672 0.2785 0.2785 0.3086 0.2772 0.2564 0.2330 0.2010 0.2078 0.1775 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40372039 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -404005.45625926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28586165 PAW double counting = 61716.05219807 -60093.48085028 entropy T*S EENTRO = -0.00857213 eigenvalues EBANDS = -2343.33174199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15023352 eV energy without entropy = -412.14166140 energy(sigma->0) = -412.14737615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17334 total energy-change (2. order) :-0.6034665E+00 (-0.8257709E-01) number of electron 674.0000010 magnetization 13.2665561 augmentation part 200.1538814 magnetization 8.7139090 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.022746 electrons x Angstroem Tr[quadrupol] -14346.584229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.601711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53388E+00 rms(broyden)= 0.53383E+00 rms(prec ) = 0.54333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 12.8980 2.4104 2.4104 2.0505 1.7058 1.7058 1.1960 1.1960 0.7058 0.7058 0.7239 0.7239 0.6105 0.6105 0.5204 0.1092 0.3981 0.3612 0.2785 0.2785 0.3026 0.2652 0.2516 0.2331 0.2010 0.2078 0.1773 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25402255 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403948.66763615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02643589 PAW double counting = 61523.93627730 -59901.04122889 entropy T*S EENTRO = -0.02905745 eigenvalues EBANDS = -2401.61792330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75370001 eV energy without entropy = -412.72464257 energy(sigma->0) = -412.74401420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15815 total energy-change (2. order) :-0.3561854E+00 (-0.1701332E-01) number of electron 674.0000010 magnetization 7.9444127 augmentation part 200.1463593 magnetization 5.7828557 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.057972 electrons x Angstroem Tr[quadrupol] -14346.010179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 1.014691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52537E+00 rms(broyden)= 0.52536E+00 rms(prec ) = 0.53331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 15.5107 2.4128 2.4128 2.0243 1.7384 1.7384 1.2213 1.2213 0.7107 0.7107 0.7254 0.7254 0.5946 0.5946 0.4884 0.4884 0.3743 0.1092 0.2785 0.2785 0.3054 0.2708 0.2490 0.2337 0.2009 0.2079 0.2098 0.1775 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66691980 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403921.81436889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43746780 PAW double counting = 61487.34055052 -59864.81373873 entropy T*S EENTRO = -0.00136209 eigenvalues EBANDS = -2428.31076386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10988541 eV energy without entropy = -413.10852332 energy(sigma->0) = -413.10943138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14919 total energy-change (2. order) :-0.8928937E+00 (-0.9815109E-02) number of electron 674.0000010 magnetization 5.2925234 augmentation part 200.1549972 magnetization 4.1233841 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077062 electrons x Angstroem Tr[quadrupol] -14345.503346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 1.578737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33856E+00 rms(broyden)= 0.33855E+00 rms(prec ) = 0.34478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 16.1139 2.4007 2.4007 2.0288 1.7455 1.7455 1.2210 1.2210 0.7118 0.7118 0.7148 0.7148 0.5939 0.5939 0.4849 0.4849 0.3786 0.1092 0.2785 0.2785 0.3047 0.2689 0.2391 0.2363 0.2081 0.2008 0.2032 0.1784 0.1703 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23089087 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403900.69829859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40113835 PAW double counting = 61461.34042858 -59839.04139855 entropy T*S EENTRO = 0.01774890 eigenvalues EBANDS = -2449.63869871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00277913 eV energy without entropy = -414.02052802 energy(sigma->0) = -414.00869542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12365 total energy-change (2. order) :-0.4655809E+00 (-0.2545025E-02) number of electron 674.0000010 magnetization 5.2987110 augmentation part 200.1677895 magnetization 4.4415986 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.088043 electrons x Angstroem Tr[quadrupol] -14345.245213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 2.066404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24576E+00 rms(broyden)= 0.24576E+00 rms(prec ) = 0.25068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 16.1042 2.4224 2.4224 2.0301 1.7389 1.7389 1.2212 1.2212 0.7105 0.7105 0.7112 0.7112 0.5963 0.5963 0.4794 0.4794 0.2673 0.2673 0.3709 0.1092 0.2785 0.2785 0.3044 0.2695 0.2508 0.2333 0.2078 0.2010 0.1707 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71850477 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403889.73265156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86909496 PAW double counting = 61449.73128894 -59827.49118525 entropy T*S EENTRO = 0.00899253 eigenvalues EBANDS = -2460.95781446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46836004 eV energy without entropy = -414.47735256 energy(sigma->0) = -414.47135754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.8170232E-01 (-0.2804305E-03) number of electron 674.0000010 magnetization 5.6970956 augmentation part 200.1680320 magnetization 4.8657095 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.090153 electrons x Angstroem Tr[quadrupol] -14345.200880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 2.115907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23197E+00 rms(broyden)= 0.23197E+00 rms(prec ) = 0.23638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 17.0377 2.6121 2.6121 1.8069 1.8069 1.8197 1.2314 1.2314 0.9504 0.9504 0.6670 0.6670 0.7287 0.7287 0.5950 0.5950 0.5191 0.5191 0.1092 0.3681 0.2785 0.2785 0.3097 0.2886 0.2566 0.2566 0.2330 0.2010 0.2078 0.1774 0.1708 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76799659 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403887.99983833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77818944 PAW double counting = 61457.01944017 -59834.81149750 entropy T*S EENTRO = 0.00876838 eigenvalues EBANDS = -2462.69853114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55006236 eV energy without entropy = -414.55883073 energy(sigma->0) = -414.55298515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13947 total energy-change (2. order) :-0.6714608E+00 (-0.2552273E-02) number of electron 674.0000010 magnetization 3.8209900 augmentation part 200.1790476 magnetization 3.0084959 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.101947 electrons x Angstroem Tr[quadrupol] -14344.767329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 0.871862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19646E+00 rms(broyden)= 0.19646E+00 rms(prec ) = 0.20227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 19.2177 2.4258 2.4258 2.0562 2.0562 1.5268 1.3629 1.3629 1.0404 1.0404 0.6884 0.6884 0.6813 0.6813 0.5712 0.5712 0.5625 0.5625 0.4257 0.1092 0.3550 0.2785 0.2785 0.3037 0.2860 0.2565 0.2457 0.2330 0.2010 0.2078 0.1774 0.1709 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52388505 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403873.69164188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97221440 PAW double counting = 61519.44339029 -59897.82298659 entropy T*S EENTRO = 0.00935130 eigenvalues EBANDS = -2475.04114573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22152315 eV energy without entropy = -415.23087445 energy(sigma->0) = -415.22464025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14026 total energy-change (2. order) :-0.4374650E+00 (-0.2745119E-02) number of electron 674.0000010 magnetization 2.1187965 augmentation part 200.2053787 magnetization 1.6451404 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.120379 electrons x Angstroem Tr[quadrupol] -14344.249325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 1.388655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14022E+00 rms(broyden)= 0.14022E+00 rms(prec ) = 0.14933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 20.8112 2.2474 2.2474 2.2351 2.2351 1.4834 1.4834 1.4420 1.0792 1.0792 0.7400 0.7400 0.6701 0.6701 0.6371 0.5777 0.5777 0.5034 0.5034 0.1092 0.3637 0.2785 0.2785 0.3055 0.2967 0.2617 0.2521 0.2331 0.2010 0.2078 0.2152 0.1774 0.1709 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04055824 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403853.73220404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37120037 PAW double counting = 61536.62381036 -59915.42810485 entropy T*S EENTRO = 0.00228584 eigenvalues EBANDS = -2494.92194410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65898815 eV energy without entropy = -415.66127399 energy(sigma->0) = -415.65975010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13266 total energy-change (2. order) :-0.3294149E+00 (-0.1873910E-02) number of electron 674.0000010 magnetization 1.1873047 augmentation part 200.2246448 magnetization 1.0441435 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.131994 electrons x Angstroem Tr[quadrupol] -14343.776790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction 0.735006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.10364E+00 rms(prec ) = 0.11068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 21.4622 2.1795 2.1795 2.2309 2.2309 1.5835 1.5835 1.4879 1.1327 1.1327 0.7899 0.7899 0.6615 0.6615 0.6724 0.5743 0.5743 0.5060 0.5060 0.1092 0.3748 0.3748 0.2785 0.2785 0.3065 0.2818 0.2522 0.2522 0.2330 0.2010 0.2078 0.1774 0.1710 0.1739 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38682346 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403838.19553460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94439649 PAW double counting = 61529.85633819 -59908.76237089 entropy T*S EENTRO = -0.00126932 eigenvalues EBANDS = -2509.60219640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98840304 eV energy without entropy = -415.98713372 energy(sigma->0) = -415.98797993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.2485258E+00 (-0.1177470E-02) number of electron 674.0000010 magnetization 1.0458935 augmentation part 200.2289329 magnetization 1.0811172 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.162115 electrons x Angstroem Tr[quadrupol] -14343.743397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 6.707040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79889E-01 rms(broyden)= 0.79887E-01 rms(prec ) = 0.89872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 21.6487 2.3621 2.3621 2.0816 2.0816 1.6527 1.6527 1.4667 1.1544 1.1544 0.8299 0.8299 0.7195 0.6519 0.6519 0.5967 0.5967 0.5354 0.5354 0.5047 0.1092 0.3799 0.2785 0.2785 0.3290 0.3036 0.2761 0.2552 0.2496 0.2330 0.2010 0.2078 0.1774 0.1709 0.1686 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35859827 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403827.66262535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66503634 PAW double counting = 61518.23344978 -59897.00027310 entropy T*S EENTRO = -0.00112583 eigenvalues EBANDS = -2526.21539895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23692881 eV energy without entropy = -416.23580298 energy(sigma->0) = -416.23655353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12590 total energy-change (2. order) :-0.2384847E+00 (-0.1827014E-02) number of electron 674.0000010 magnetization 0.8421214 augmentation part 200.2151979 magnetization 0.9069076 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.173372 electrons x Angstroem Tr[quadrupol] -14343.421938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction 9.759140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71135E-01 rms(broyden)= 0.71134E-01 rms(prec ) = 0.78735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 22.2346 2.6463 2.6463 2.0679 2.0679 1.4845 1.4845 1.5335 1.5335 0.9401 0.9401 0.7357 0.7357 0.6853 0.6853 0.6136 0.6136 0.6404 0.6404 0.4959 0.4959 0.1092 0.3599 0.2785 0.2785 0.3076 0.2934 0.2684 0.2527 0.2510 0.2330 0.2010 0.2078 0.1774 0.1708 0.1681 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41058763 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403815.38331866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42940042 PAW double counting = 61523.96100946 -59902.54926278 entropy T*S EENTRO = -0.00156953 eigenvalues EBANDS = -2541.72767009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47541351 eV energy without entropy = -416.47384398 energy(sigma->0) = -416.47489033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12941 total energy-change (2. order) : 0.5017816E-01 (-0.2234058E-02) number of electron 674.0000010 magnetization 0.6684188 augmentation part 200.2019245 magnetization 0.7502566 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.169604 electrons x Angstroem Tr[quadrupol] -14342.808215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 9.547039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66329E-01 rms(broyden)= 0.66327E-01 rms(prec ) = 0.68607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 22.8451 2.4984 2.4984 2.0803 2.0803 2.2323 1.5264 1.4319 1.4319 1.0107 1.0107 0.8639 0.7577 0.7577 0.6360 0.6360 0.6439 0.5954 0.5954 0.5137 0.5137 0.1092 0.3554 0.3554 0.2785 0.2785 0.3057 0.2876 0.2330 0.2580 0.2519 0.2487 0.2010 0.2078 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.19852488 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403799.04351391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47768006 PAW double counting = 61528.70084774 -59907.08026328 entropy T*S EENTRO = -0.00159913 eigenvalues EBANDS = -2558.06232173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42523534 eV energy without entropy = -416.42363621 energy(sigma->0) = -416.42470230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.8126285E-01 (-0.6543027E-03) number of electron 674.0000010 magnetization 0.5881580 augmentation part 200.2050133 magnetization 0.6710926 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.170309 electrons x Angstroem Tr[quadrupol] -14342.528743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction 9.586761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57856E-01 rms(broyden)= 0.57856E-01 rms(prec ) = 0.60159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 23.0930 2.8627 2.3672 2.3672 2.0915 2.0915 1.5865 1.4547 1.4547 1.0551 1.0551 0.7916 0.7916 0.8711 0.6383 0.6383 0.6517 0.5856 0.5856 0.5474 0.5474 0.4603 0.1092 0.3711 0.2785 0.2785 0.3308 0.3047 0.2811 0.2010 0.2078 0.2330 0.2540 0.2540 0.2458 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23823939 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403790.03721577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38268161 PAW double counting = 61523.63329051 -59901.90976041 entropy T*S EENTRO = -0.00110168 eigenvalues EBANDS = -2567.19804186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50649819 eV energy without entropy = -416.50539651 energy(sigma->0) = -416.50613096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.8561757E-01 (-0.3591248E-03) number of electron 674.0000010 magnetization 0.4664487 augmentation part 200.2094274 magnetization 0.5362050 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.167581 electrons x Angstroem Tr[quadrupol] -14342.304063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000822 eV added-field ion interaction 9.433205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52752E-01 rms(broyden)= 0.52752E-01 rms(prec ) = 0.56341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 23.2059 3.7108 2.0972 2.0972 2.2921 2.2921 1.7488 1.5286 1.5286 1.1182 1.1182 0.8222 0.8222 0.7545 0.7545 0.6572 0.6572 0.6885 0.5923 0.5923 0.5175 0.5175 0.1092 0.3755 0.3755 0.2785 0.2785 0.3094 0.3002 0.2773 0.2010 0.2078 0.2330 0.2548 0.2518 0.2432 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.08471033 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403782.93662596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28325174 PAW double counting = 61520.57726544 -59898.80513565 entropy T*S EENTRO = -0.00092627 eigenvalues EBANDS = -2574.18006543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59211576 eV energy without entropy = -416.59118949 energy(sigma->0) = -416.59180701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12527 total energy-change (2. order) :-0.7075975E-01 (-0.1113314E-02) number of electron 674.0000010 magnetization 0.0936619 augmentation part 200.2131629 magnetization 0.1247322 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.148478 electrons x Angstroem Tr[quadrupol] -14341.757968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 7.471857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36711E-01 rms(broyden)= 0.36710E-01 rms(prec ) = 0.41456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 23.4593 4.9373 2.0994 2.0994 2.2094 2.2094 1.9447 1.5038 1.5038 1.2293 1.2293 0.9577 0.9577 0.8042 0.8042 0.7250 0.6631 0.6631 0.5883 0.5883 0.5508 0.5071 0.5071 0.1092 0.3708 0.3507 0.2785 0.2785 0.3064 0.2971 0.2748 0.2010 0.2078 0.2330 0.2532 0.2532 0.2425 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12353943 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403768.36722391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19126423 PAW double counting = 61521.31406537 -59899.46336803 entropy T*S EENTRO = -0.00066876 eigenvalues EBANDS = -2586.84589387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66287552 eV energy without entropy = -416.66220676 energy(sigma->0) = -416.66265260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12076 total energy-change (2. order) :-0.1660290E+00 (-0.6509052E-03) number of electron 674.0000010 magnetization -0.2721887 augmentation part 200.2154244 magnetization -0.2179634 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.134157 electrons x Angstroem Tr[quadrupol] -14341.402787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction 6.350908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31729E-01 rms(broyden)= 0.31729E-01 rms(prec ) = 0.37682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 23.7394 6.3852 2.3387 2.3387 2.0965 2.0965 2.1070 1.4814 1.4814 1.2631 1.2631 1.0058 1.0058 0.8019 0.8019 0.7479 0.6585 0.6585 0.5899 0.5899 0.5845 0.5016 0.5016 0.1092 0.4079 0.3628 0.3533 0.2785 0.2785 0.3054 0.2944 0.2010 0.2078 0.2729 0.2330 0.2536 0.2536 0.2420 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.00270895 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403758.55102388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00668681 PAW double counting = 61520.52347525 -59898.63663071 entropy T*S EENTRO = -0.00043940 eigenvalues EBANDS = -2595.55909157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82890454 eV energy without entropy = -416.82846514 energy(sigma->0) = -416.82875807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.1121711E+00 (-0.3102024E-03) number of electron 674.0000010 magnetization -0.3313430 augmentation part 200.2178353 magnetization -0.2343375 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.124701 electrons x Angstroem Tr[quadrupol] -14341.218456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction 5.531204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30570E-01 rms(broyden)= 0.30569E-01 rms(prec ) = 0.32705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 23.8664 7.8355 2.4182 2.4182 2.0925 2.0925 2.1318 1.4900 1.4900 1.3599 1.3599 1.0053 1.0053 0.8113 0.8113 0.6579 0.6579 0.5933 0.5933 0.6659 0.6659 0.6543 0.5094 0.5094 0.1092 0.3674 0.3674 0.2785 0.2785 0.3137 0.2988 0.2960 0.2010 0.2078 0.2728 0.2330 0.2534 0.2534 0.2420 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18307615 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403753.52621668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87794129 PAW double counting = 61520.54556853 -59898.67791639 entropy T*S EENTRO = -0.00031747 eigenvalues EBANDS = -2599.72862113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94107567 eV energy without entropy = -416.94075821 energy(sigma->0) = -416.94096985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.6875069E-01 (-0.9938085E-04) number of electron 674.0000010 magnetization -0.3331577 augmentation part 200.2181247 magnetization -0.2271974 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.117103 electrons x Angstroem Tr[quadrupol] -14341.158353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction 4.844800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24977E-01 rms(broyden)= 0.24976E-01 rms(prec ) = 0.27216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 23.9246 8.8807 2.5214 2.5214 2.0900 2.0900 2.0795 1.4974 1.4974 1.4931 1.4931 1.0221 1.0221 0.8129 0.8129 0.7549 0.7549 0.6600 0.6600 0.5928 0.5928 0.6235 0.5135 0.5135 0.1092 0.3843 0.3843 0.2785 0.2785 0.3448 0.3038 0.3038 0.2800 0.2010 0.2078 0.2330 0.2650 0.2542 0.2532 0.2421 0.1774 0.1709 0.1678 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49672639 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403752.47155134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80172509 PAW double counting = 61524.35307047 -59902.53765647 entropy T*S EENTRO = -0.00044406 eigenvalues EBANDS = -2600.03710647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00982636 eV energy without entropy = -417.00938230 energy(sigma->0) = -417.00967834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.5458972E-01 (-0.6939848E-04) number of electron 674.0000010 magnetization -0.2693242 augmentation part 200.2179630 magnetization -0.1651596 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.108458 electrons x Angstroem Tr[quadrupol] -14341.131292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction 4.163528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19553E-01 rms(broyden)= 0.19552E-01 rms(prec ) = 0.22437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.7338 9.9520 2.7463 1.9334 1.9334 1.9303 1.9303 1.7502 1.7502 1.1114 0.7753 0.7753 0.8126 0.8126 0.6094 0.6094 0.5873 0.5873 0.5367 0.5367 0.4524 0.3880 0.3672 0.3302 0.1494 0.3068 0.3068 0.3040 0.1793 0.1668 0.1700 0.1713 0.1992 0.2080 0.2735 0.2327 0.2417 0.2536 0.2527 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81551142 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403752.55234929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74543926 PAW double counting = 61526.95234063 -59905.18570618 entropy T*S EENTRO = -0.00073335 eigenvalues EBANDS = -2599.22432859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06441608 eV energy without entropy = -417.06368273 energy(sigma->0) = -417.06417163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.2510247E-01 (-0.4275761E-04) number of electron 674.0000010 magnetization -0.1878279 augmentation part 200.2170108 magnetization -0.1118734 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.100176 electrons x Angstroem Tr[quadrupol] -14341.161653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 3.845614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13192E-01 rms(broyden)= 0.13191E-01 rms(prec ) = 0.13542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 23.5237 10.8509 2.7824 1.9380 1.9380 2.0789 2.0789 1.7623 1.7623 1.0229 1.0229 0.7789 0.7789 0.8697 0.6104 0.6104 0.5814 0.5814 0.6037 0.5691 0.4543 0.4543 0.3806 0.3740 0.1494 0.1668 0.1700 0.1713 0.1792 0.3193 0.3082 0.3082 0.3035 0.1994 0.2080 0.2738 0.2329 0.2532 0.2532 0.2468 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.49764768 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403753.96529530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73040235 PAW double counting = 61525.04269891 -59903.28222880 entropy T*S EENTRO = -0.00083259 eigenvalues EBANDS = -2597.49732083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08951855 eV energy without entropy = -417.08868595 energy(sigma->0) = -417.08924102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.5787337E-02 (-0.1664675E-04) number of electron 674.0000010 magnetization -0.0983363 augmentation part 200.2168844 magnetization -0.0452826 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.094388 electrons x Angstroem Tr[quadrupol] -14341.166294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 3.341797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90220E-02 rms(broyden)= 0.90218E-02 rms(prec ) = 0.92233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 23.3093 11.4887 2.7719 1.9580 1.9580 2.2303 2.2303 1.7923 1.7923 1.1569 1.1569 0.7810 0.7810 0.8737 0.6095 0.6095 0.6250 0.6250 0.5793 0.5793 0.4763 0.4763 0.3862 0.3862 0.1506 0.3585 0.1666 0.1699 0.1715 0.1797 0.3187 0.3082 0.3082 0.3037 0.1989 0.2079 0.2736 0.2328 0.2534 0.2534 0.2459 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99386363 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403754.80714647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72957796 PAW double counting = 61524.22177925 -59902.47112037 entropy T*S EENTRO = -0.00092671 eigenvalues EBANDS = -2596.14674320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09530588 eV energy without entropy = -417.09437917 energy(sigma->0) = -417.09499698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.1541434E-02 (-0.1019480E-04) number of electron 674.0000010 magnetization -0.0571296 augmentation part 200.2167856 magnetization -0.0259885 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089924 electrons x Angstroem Tr[quadrupol] -14341.186251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 3.183731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52185E-02 rms(broyden)= 0.52183E-02 rms(prec ) = 0.56688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 23.1310 11.9081 1.9636 1.9636 2.6648 2.3804 2.3804 1.8371 1.8371 1.2654 1.2654 0.7785 0.7785 0.8687 0.6126 0.6126 0.6965 0.6965 0.5810 0.5810 0.5099 0.4802 0.4802 0.3804 0.3686 0.1510 0.1664 0.1699 0.1718 0.1799 0.3292 0.3069 0.3069 0.3106 0.3017 0.1976 0.2079 0.2733 0.2329 0.2531 0.2531 0.2417 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83582126 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403755.72381514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73235680 PAW double counting = 61523.46505183 -59901.72248651 entropy T*S EENTRO = -0.00098901 eigenvalues EBANDS = -2595.06819656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09684732 eV energy without entropy = -417.09585831 energy(sigma->0) = -417.09651765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8173 total energy-change (2. order) :-0.1058751E-02 (-0.4432934E-05) number of electron 674.0000010 magnetization -0.0365393 augmentation part 200.2166669 magnetization -0.0162313 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.086363 electrons x Angstroem Tr[quadrupol] -14341.189221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 2.799988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41960E-02 rms(broyden)= 0.41958E-02 rms(prec ) = 0.51287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 23.0334 12.1107 2.6861 2.6861 1.9667 1.9667 2.1916 1.8610 1.8610 1.3300 1.3300 0.7745 0.7745 0.9248 0.7526 0.7526 0.6150 0.6150 0.5823 0.5823 0.5394 0.4815 0.4815 0.3960 0.3718 0.3718 0.1483 0.1663 0.1698 0.1717 0.1798 0.3233 0.3059 0.3059 0.3047 0.1976 0.2079 0.2809 0.2744 0.2328 0.2532 0.2532 0.2451 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45209665 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403756.38865238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73413789 PAW double counting = 61522.96536883 -59901.22905031 entropy T*S EENTRO = -0.00101937 eigenvalues EBANDS = -2594.01619740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09790607 eV energy without entropy = -417.09688669 energy(sigma->0) = -417.09756628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7500 total energy-change (2. order) :-0.1066595E-02 (-0.2607968E-05) number of electron 674.0000010 magnetization 0.0000325 augmentation part 200.2164712 magnetization 0.0133734 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.083483 electrons x Angstroem Tr[quadrupol] -14341.191831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 2.457530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32628E-02 rms(broyden)= 0.32625E-02 rms(prec ) = 0.41374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 16.4569 12.2785 2.7744 2.3208 2.3208 1.4565 1.4565 1.6553 1.3644 1.1539 0.8585 0.8585 0.6308 0.6308 0.7099 0.6563 0.6563 0.5774 0.5401 0.4918 0.4918 0.1267 0.3991 0.3771 0.3506 0.1661 0.1688 0.1704 0.1775 0.3235 0.2102 0.3077 0.2920 0.2306 0.2762 0.2682 0.2601 0.2541 0.2416 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10965356 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403757.01288462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73573890 PAW double counting = 61522.49025884 -59900.75809522 entropy T*S EENTRO = -0.00103153 eigenvalues EBANDS = -2593.04802262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09897266 eV energy without entropy = -417.09794113 energy(sigma->0) = -417.09862882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7074 total energy-change (2. order) :-0.7578778E-04 (-0.2061342E-05) number of electron 674.0000010 magnetization -0.0248663 augmentation part 200.2161676 magnetization -0.0202509 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.081761 electrons x Angstroem Tr[quadrupol] -14341.192652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 2.162903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21782E-02 rms(broyden)= 0.21778E-02 rms(prec ) = 0.26711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 16.3267 12.3113 2.9221 2.3504 2.3504 1.5213 1.5213 1.5755 1.5755 1.0493 0.9554 0.6400 0.6400 0.7557 0.7557 0.6738 0.6738 0.6619 0.5344 0.4788 0.4788 0.1259 0.4081 0.3776 0.3776 0.1662 0.1703 0.1683 0.1770 0.3331 0.3202 0.2101 0.3020 0.2895 0.2762 0.2314 0.2602 0.2580 0.2524 0.2419 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81503424 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403757.57953289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73909680 PAW double counting = 61522.51440058 -59900.78137584 entropy T*S EENTRO = -0.00102109 eigenvalues EBANDS = -2592.19106028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09904845 eV energy without entropy = -417.09802736 energy(sigma->0) = -417.09870809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) :-0.8197240E-03 (-0.1127910E-05) number of electron 674.0000010 magnetization -0.0050603 augmentation part 200.2161178 magnetization 0.0035974 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.080405 electrons x Angstroem Tr[quadrupol] -14341.188801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 1.887132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16283E-02 rms(broyden)= 0.16279E-02 rms(prec ) = 0.18044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 16.5925 12.3772 3.2326 2.3245 2.3245 1.4099 1.4099 1.5751 1.5751 1.5409 1.2058 0.9681 0.6359 0.6359 0.6665 0.6665 0.7270 0.6406 0.5389 0.4877 0.4877 0.4879 0.1261 0.4050 0.3707 0.3615 0.1661 0.1766 0.1703 0.1684 0.3249 0.3108 0.2092 0.2209 0.2949 0.2842 0.2761 0.2611 0.2543 0.2431 0.2441 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53926954 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403757.96952823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73975559 PAW double counting = 61521.99530364 -59900.26246262 entropy T*S EENTRO = -0.00101754 eigenvalues EBANDS = -2591.52659857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09986817 eV energy without entropy = -417.09885063 energy(sigma->0) = -417.09952899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6700 total energy-change (2. order) :-0.3081004E-03 (-0.8150089E-06) number of electron 674.0000010 magnetization -0.0012925 augmentation part 200.2159917 magnetization 0.0022731 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.078978 electrons x Angstroem Tr[quadrupol] -14341.175722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 1.382356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95759E-03 rms(broyden)= 0.95693E-03 rms(prec ) = 0.10196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 16.8702 12.3745 3.3956 2.5059 2.2215 1.7837 1.7837 1.3694 1.3694 1.5440 1.1701 0.9700 0.6418 0.6418 0.6868 0.6868 0.7427 0.7198 0.5492 0.5492 0.4924 0.4924 0.1228 0.3962 0.3962 0.3514 0.3514 0.1661 0.1681 0.1703 0.1763 0.3155 0.3110 0.2076 0.2177 0.2955 0.2786 0.2732 0.2614 0.2544 0.2430 0.2446 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03450078 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403758.49549053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74166000 PAW double counting = 61521.94525247 -59900.21358800 entropy T*S EENTRO = -0.00102106 eigenvalues EBANDS = -2590.49689996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10017627 eV energy without entropy = -417.09915521 energy(sigma->0) = -417.09983592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5445 total energy-change (2. order) :-0.2132814E-03 (-0.3550826E-06) number of electron 674.0000010 magnetization -0.0113439 augmentation part 200.2159312 magnetization -0.0090394 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.078385 electrons x Angstroem Tr[quadrupol] -14341.145759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 0.670355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67793E-03 rms(broyden)= 0.67704E-03 rms(prec ) = 0.74928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 16.5132 12.3723 3.5470 2.7800 2.2260 1.9105 1.9105 1.3602 1.3602 1.5513 1.1503 0.9610 0.9394 0.6467 0.6467 0.7120 0.7120 0.7226 0.5600 0.5600 0.4932 0.4932 0.4730 0.1225 0.4131 0.3703 0.3703 0.1661 0.1680 0.1703 0.1763 0.3302 0.2077 0.2176 0.3152 0.3070 0.2935 0.2766 0.2725 0.2614 0.2541 0.2429 0.2445 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32250228 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403758.80640973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74260100 PAW double counting = 61521.91009908 -59900.17927485 entropy T*S EENTRO = -0.00101978 eigenvalues EBANDS = -2589.47429758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10038956 eV energy without entropy = -417.09936977 energy(sigma->0) = -417.10004963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6323 total energy-change (2. order) :-0.3287746E-03 (-0.3533922E-06) number of electron 674.0000010 magnetization -0.0157962 augmentation part 200.2160039 magnetization -0.0116181 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.076057 electrons x Angstroem Tr[quadrupol] -14341.296789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.600481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18968E-02 rms(broyden)= 0.18964E-02 rms(prec ) = 0.26700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 11.1614 10.0352 3.5275 2.4669 2.4669 1.5332 1.5332 1.7917 1.6492 1.0689 1.0689 0.6194 0.6194 0.8192 0.6864 0.6864 0.7572 0.0404 0.5177 0.5177 0.5351 0.5395 0.4330 0.3942 0.3733 0.1755 0.1703 0.1659 0.1676 0.3374 0.2149 0.3195 0.3133 0.2956 0.2724 0.2703 0.2526 0.2402 0.2471 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.25263906 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403758.98681419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74275500 PAW double counting = 61521.82176132 -59900.09155057 entropy T*S EENTRO = -0.00102468 eigenvalues EBANDS = -2592.22389430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10071833 eV energy without entropy = -417.09969365 energy(sigma->0) = -417.10037677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4052 total energy-change (2. order) :-0.2326177E-03 (-0.1401399E-06) number of electron 674.0000010 magnetization -0.0133669 augmentation part 200.2160323 magnetization -0.0085019 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.074767 electrons x Angstroem Tr[quadrupol] -14341.364839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 4.877879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20959E-02 rms(broyden)= 0.20956E-02 rms(prec ) = 0.29816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 11.1916 9.9158 3.6313 2.5820 2.5820 1.4599 1.4599 1.8419 1.7402 1.2228 1.0013 0.7332 0.7332 0.8646 0.6036 0.6036 0.7582 0.5737 0.5737 0.0480 0.5341 0.4562 0.4562 0.3925 0.3771 0.1758 0.1703 0.1659 0.1676 0.3487 0.2137 0.3263 0.3203 0.3135 0.2959 0.2719 0.2703 0.2402 0.2424 0.2465 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53004221 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.05751159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74271225 PAW double counting = 61521.79973288 -59900.06970224 entropy T*S EENTRO = -0.00102513 eigenvalues EBANDS = -2593.43060936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10095095 eV energy without entropy = -417.09992582 energy(sigma->0) = -417.10060924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3060 total energy-change (2. order) :-0.8413120E-04 (-0.4211584E-07) number of electron 674.0000010 magnetization -0.0063664 augmentation part 200.2160129 magnetization -0.0021341 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.074499 electrons x Angstroem Tr[quadrupol] -14341.388616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 5.304978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16031E-02 rms(broyden)= 0.16027E-02 rms(prec ) = 0.22666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 11.1984 10.0273 4.3014 2.6773 2.6773 1.9954 1.4023 1.4023 1.7713 1.4027 0.9934 0.8714 0.7252 0.7252 0.6093 0.6093 0.7423 0.7423 0.5499 0.5499 0.0536 0.5000 0.4581 0.4581 0.3926 0.3728 0.1757 0.1658 0.1698 0.1676 0.2121 0.3386 0.3193 0.3138 0.2392 0.2423 0.2466 0.2518 0.2964 0.2867 0.2702 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.95714269 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.10959500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74285909 PAW double counting = 61521.83175449 -59900.10178566 entropy T*S EENTRO = -0.00102393 eigenvalues EBANDS = -2593.80579680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10103508 eV energy without entropy = -417.10001115 energy(sigma->0) = -417.10069377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5469 total energy-change (2. order) :-0.2071076E-03 (-0.2505130E-06) number of electron 674.0000010 magnetization -0.0008185 augmentation part 200.2159562 magnetization 0.0015621 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.074699 electrons x Angstroem Tr[quadrupol] -14341.392590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 5.319215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73760E-03 rms(broyden)= 0.73663E-03 rms(prec ) = 0.89218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 11.2799 9.9830 4.4239 2.6910 2.6910 1.9946 1.4298 1.4298 1.7606 1.5672 0.9820 0.9820 0.6248 0.6248 0.6875 0.6875 0.7803 0.7803 0.0203 0.6035 0.6035 0.4997 0.4693 0.4693 0.3919 0.3721 0.1658 0.1676 0.1697 0.1739 0.3404 0.2041 0.2115 0.3196 0.3142 0.3009 0.3009 0.2720 0.2699 0.2546 0.2420 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97137919 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.28599280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74350380 PAW double counting = 61521.85499641 -59900.12544537 entropy T*S EENTRO = -0.00102097 eigenvalues EBANDS = -2593.64407248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10124219 eV energy without entropy = -417.10022122 energy(sigma->0) = -417.10090186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4762 total energy-change (2. order) :-0.1139134E-03 (-0.1376765E-06) number of electron 674.0000010 magnetization -0.0024979 augmentation part 200.2159614 magnetization -0.0015464 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.075014 electrons x Angstroem Tr[quadrupol] -14341.381478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 5.117808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12707E-02 rms(broyden)= 0.12702E-02 rms(prec ) = 0.18404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 11.3081 9.9586 4.4580 2.6846 2.6846 1.4414 1.4414 2.0093 1.7457 1.6803 1.0175 1.0175 0.7356 0.7356 0.7901 0.7901 0.6206 0.6206 0.6168 0.6168 0.0138 0.4996 0.4557 0.4557 0.3972 0.3778 0.3383 0.3383 0.1936 0.1754 0.1658 0.1675 0.1693 0.3416 0.2127 0.3195 0.3152 0.2959 0.2551 0.2445 0.2445 0.2469 0.2699 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76997030 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.34908922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74368529 PAW double counting = 61521.84379028 -59900.11424092 entropy T*S EENTRO = -0.00101650 eigenvalues EBANDS = -2593.37986535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10135610 eV energy without entropy = -417.10033960 energy(sigma->0) = -417.10101727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.8494543E-04 (-0.2704323E-07) number of electron 674.0000010 magnetization -0.0013140 augmentation part 200.2159646 magnetization -0.0001057 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.075146 electrons x Angstroem Tr[quadrupol] -14341.368549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 4.902587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10109E-02 rms(broyden)= 0.10103E-02 rms(prec ) = 0.14578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 11.8053 4.7399 4.7399 2.8649 2.0913 1.9937 1.5329 1.5329 1.1179 1.1179 0.9318 0.9318 0.8677 0.7653 0.0233 0.5274 0.5274 0.6336 0.6336 0.5235 0.5235 0.5520 0.3963 0.3873 0.3720 0.1719 0.1659 0.1671 0.1903 0.2096 0.3246 0.3181 0.3078 0.3049 0.2811 0.2688 0.2447 0.2447 0.2494 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55474912 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.35643656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74361386 PAW double counting = 61521.81201115 -59900.08225446 entropy T*S EENTRO = -0.00101887 eigenvalues EBANDS = -2593.15751533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10144105 eV energy without entropy = -417.10042218 energy(sigma->0) = -417.10110142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3316 total energy-change (2. order) :-0.1010268E-03 (-0.5322447E-07) number of electron 674.0000010 magnetization -0.0059118 augmentation part 200.2159220 magnetization -0.0050495 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.075290 electrons x Angstroem Tr[quadrupol] -14341.353844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 4.687345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40825E-03 rms(broyden)= 0.40678E-03 rms(prec ) = 0.55451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 11.8678 5.2576 5.2576 2.9827 2.3682 1.9398 1.4590 1.4590 1.2646 0.8873 0.8873 1.0447 1.0447 0.8069 0.7438 0.5295 0.5295 0.0245 0.6303 0.5215 0.5215 0.5649 0.5117 0.3881 0.1660 0.1671 0.1719 0.1852 0.3699 0.2085 0.3247 0.3183 0.3183 0.3134 0.2446 0.2446 0.2493 0.2550 0.2703 0.2823 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33950594 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.34639903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74347839 PAW double counting = 61521.84685752 -59900.11687540 entropy T*S EENTRO = -0.00102069 eigenvalues EBANDS = -2592.95249882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10154207 eV energy without entropy = -417.10052138 energy(sigma->0) = -417.10120184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.1430603E-03 (-0.5907804E-07) number of electron 674.0000010 magnetization -0.0041653 augmentation part 200.2159420 magnetization -0.0024274 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.075646 electrons x Angstroem Tr[quadrupol] -14341.328324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 4.258132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59013E-03 rms(broyden)= 0.58914E-03 rms(prec ) = 0.79631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 12.0272 5.6068 5.6068 3.1173 2.3808 1.9674 1.6551 1.6551 1.5178 0.8896 0.8896 1.0108 1.0108 0.8066 0.7556 0.5312 0.5312 0.0252 0.6410 0.6410 0.5138 0.5138 0.5372 0.4054 0.1659 0.1672 0.1718 0.1849 0.3863 0.3651 0.2100 0.3249 0.3187 0.3187 0.3142 0.2805 0.2762 0.2709 0.2439 0.2456 0.2508 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91029190 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.34916534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74331499 PAW double counting = 61521.81251272 -59900.08249608 entropy T*S EENTRO = -0.00101952 eigenvalues EBANDS = -2592.52053384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10168513 eV energy without entropy = -417.10066561 energy(sigma->0) = -417.10134529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) :-0.5449023E-04 (-0.2675617E-07) number of electron 674.0000010 magnetization -0.0051812 augmentation part 200.2159189 magnetization -0.0039578 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.075748 electrons x Angstroem Tr[quadrupol] -14341.314419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 4.037850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24199E-03 rms(broyden)= 0.23955E-03 rms(prec ) = 0.28135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 12.2565 5.9077 5.9077 3.1031 2.4166 1.9688 1.6182 1.6182 1.5444 0.8815 0.8815 1.0502 1.0502 0.8440 0.7984 0.0250 0.5452 0.5452 0.6553 0.6553 0.5315 0.5315 0.5674 0.5411 0.3882 0.1659 0.1672 0.1722 0.1845 0.3690 0.2099 0.3303 0.3216 0.3216 0.3180 0.3007 0.2826 0.2684 0.2613 0.2491 0.2491 0.2440 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69000936 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.34020550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74326293 PAW double counting = 61521.82944157 -59900.09935750 entropy T*S EENTRO = -0.00102112 eigenvalues EBANDS = -2592.30927938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10173962 eV energy without entropy = -417.10071850 energy(sigma->0) = -417.10139925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2756 total energy-change (2. order) :-0.4160126E-04 (-0.2050425E-07) number of electron 674.0000010 magnetization -0.0029502 augmentation part 200.2159208 magnetization -0.0015661 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.075878 electrons x Angstroem Tr[quadrupol] -14341.301507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 3.818411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23972E-03 rms(broyden)= 0.23726E-03 rms(prec ) = 0.24824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 12.2767 6.1949 6.1949 3.1733 2.3983 1.9677 1.5922 1.5922 1.4752 1.4752 0.8585 0.8585 1.0115 0.0232 0.8944 0.5643 0.5643 0.8422 0.7194 0.7194 0.5485 0.5485 0.6231 0.5769 0.4100 0.3880 0.3713 0.1658 0.1672 0.1721 0.1804 0.2098 0.3352 0.3181 0.3181 0.2999 0.3183 0.2790 0.2660 0.2603 0.2495 0.2495 0.2438 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.47056936 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.33034397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74318876 PAW double counting = 61521.80019259 -59900.07009700 entropy T*S EENTRO = -0.00102185 eigenvalues EBANDS = -2592.09967914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10178122 eV energy without entropy = -417.10075938 energy(sigma->0) = -417.10144061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2938 total energy-change (2. order) :-0.3565385E-04 (-0.2603436E-07) number of electron 674.0000010 magnetization -0.0005329 augmentation part 200.2159110 magnetization 0.0002700 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.076075 electrons x Angstroem Tr[quadrupol] -14341.276729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 3.374376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15135E-03 rms(broyden)= 0.14743E-03 rms(prec ) = 0.16629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 11.7933 6.9443 5.5677 2.7104 2.3894 1.9268 1.7144 1.4009 1.4009 1.4408 0.8563 0.7298 0.7298 0.7862 0.5599 0.5599 0.0200 0.6674 0.6593 0.6593 0.4051 0.4051 0.1658 0.1672 0.1821 0.3991 0.3991 0.3631 0.3420 0.3420 0.3308 0.2167 0.3075 0.2882 0.2828 0.2630 0.2545 0.2433 0.2476 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02653408 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.32428703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74316814 PAW double counting = 61521.80364019 -59900.07355648 entropy T*S EENTRO = -0.00102125 eigenvalues EBANDS = -2591.66170456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10181688 eV energy without entropy = -417.10079563 energy(sigma->0) = -417.10147646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2817 total energy-change (2. order) :-0.1593762E-04 (-0.2334259E-07) number of electron 674.0000010 magnetization 0.0005806 augmentation part 200.2158896 magnetization 0.0007548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.076150 electrons x Angstroem Tr[quadrupol] -14341.252482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 2.923278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94079E-04 rms(broyden)= 0.87633E-04 rms(prec ) = 0.11624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 11.7932 7.3394 6.3130 2.7318 2.3414 2.1204 1.8298 1.5477 1.3519 1.3519 0.9344 0.8562 0.7323 0.7323 0.5443 0.5443 0.6426 0.6535 0.6535 0.0200 0.4291 0.4291 0.4172 0.4172 0.3715 0.3641 0.3641 0.1657 0.1671 0.1821 0.1978 0.3299 0.3136 0.2291 0.3037 0.2819 0.2732 0.2629 0.2530 0.2432 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57543513 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.31892773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74317848 PAW double counting = 61521.81345821 -59900.08338692 entropy T*S EENTRO = -0.00102209 eigenvalues EBANDS = -2591.21597792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10183282 eV energy without entropy = -417.10081072 energy(sigma->0) = -417.10149212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1461737E-04 (-0.1846319E-07) number of electron 674.0000010 magnetization -0.0001489 augmentation part 200.2158829 magnetization -0.0002598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.076213 electrons x Angstroem Tr[quadrupol] -14341.228528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 2.470901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10162E-03 rms(broyden)= 0.95689E-04 rms(prec ) = 0.13062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 11.7937 7.2439 6.3649 2.6196 2.6196 2.2649 1.8925 1.4982 1.3968 1.3968 1.0601 0.8616 0.7364 0.7364 0.5397 0.5397 0.0202 0.6512 0.6512 0.6354 0.5341 0.4413 0.4413 0.4140 0.4140 0.1658 0.1669 0.1807 0.1899 0.3799 0.3607 0.2045 0.3304 0.3147 0.3147 0.2968 0.2819 0.2726 0.2589 0.2421 0.2449 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12305827 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.31467591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74316579 PAW double counting = 61521.81457052 -59900.08451325 entropy T*S EENTRO = -0.00102224 eigenvalues EBANDS = -2590.76784065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10184743 eV energy without entropy = -417.10082519 energy(sigma->0) = -417.10150669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2483 total energy-change (2. order) :-0.8966781E-05 (-0.9568829E-08) number of electron 674.0000010 magnetization -0.0001489 augmentation part 200.2158829 magnetization -0.0002598 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.076284 electrons x Angstroem Tr[quadrupol] -14341.170372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 1.335204 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98736068 Ewald energy TEWEN = 353898.43477672 -Hartree energ DENC = -403759.30431077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74310421 PAW double counting = 61521.80967267 -59900.07967449 entropy T*S EENTRO = -0.00102199 eigenvalues EBANDS = -2589.64239675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10185640 eV energy without entropy = -417.10083441 energy(sigma->0) = -417.10151574 -------------------------------------------------------------------------------------------------------- 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 -73.9485 2 -73.9397 3 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5.1788 0.00000 407 5.2023 0.00000 408 5.2426 0.00000 409 5.2694 0.00000 410 5.2975 0.00000 411 5.3246 0.00000 412 5.3338 0.00000 413 5.5996 0.00000 414 5.6281 0.00000 415 5.7212 0.00000 416 5.7321 0.00000 417 5.7854 0.00000 418 5.8336 0.00000 419 5.8550 0.00000 420 5.8648 0.00000 421 6.0821 0.00000 422 6.1366 0.00000 423 6.2383 0.00000 424 6.2951 0.00000 425 6.3143 0.00000 426 6.3641 0.00000 427 6.3859 0.00000 428 6.4228 0.00000 429 6.4550 0.00000 430 6.5334 0.00000 431 6.7550 0.00000 432 6.8143 0.00000 433 6.8438 0.00000 434 6.8705 0.00000 435 6.8988 0.00000 436 6.9812 0.00000 437 7.0426 0.00000 438 7.0701 0.00000 439 7.0969 0.00000 440 7.1076 0.00000 441 7.2526 0.00000 442 7.2693 0.00000 443 7.3609 0.00000 444 7.3769 0.00000 445 7.4183 0.00000 446 7.4296 0.00000 447 7.4971 0.00000 448 7.5387 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3509 1.00000 2 -20.9793 1.00000 3 -20.8287 1.00000 4 -20.4906 1.00000 5 -12.3394 1.00000 6 -9.7196 1.00000 7 -9.6420 1.00000 8 -8.9692 1.00000 9 -8.5936 1.00000 10 -8.3587 1.00000 11 -8.3567 1.00000 12 -8.2927 1.00000 13 -7.6570 1.00000 14 -7.4697 1.00000 15 -7.4667 1.00000 16 -7.3401 1.00000 17 -7.2258 1.00000 18 -7.1470 1.00000 19 -7.1373 1.00000 20 -7.1318 1.00000 21 -7.1236 1.00000 22 -7.0242 1.00000 23 -6.9530 1.00000 24 -6.9483 1.00000 25 -6.8970 1.00000 26 -6.8434 1.00000 27 -6.7955 1.00000 28 -6.7942 1.00000 29 -6.7583 1.00000 30 -6.7285 1.00000 31 -6.7262 1.00000 32 -6.6275 1.00000 33 -6.6219 1.00000 34 -6.5912 1.00000 35 -6.5133 1.00000 36 -6.5113 1.00000 37 -6.5031 1.00000 38 -6.4066 1.00000 39 -6.3961 1.00000 40 -6.3931 1.00000 41 -6.3702 1.00000 42 -6.3642 1.00000 43 -6.3371 1.00000 44 -6.2591 1.00000 45 -6.2530 1.00000 46 -6.2461 1.00000 47 -6.2098 1.00000 48 -6.1566 1.00000 49 -6.1478 1.00000 50 -6.0826 1.00000 51 -6.0805 1.00000 52 -6.0602 1.00000 53 -6.0529 1.00000 54 -6.0358 1.00000 55 -6.0302 1.00000 56 -6.0246 1.00000 57 -6.0075 1.00000 58 -5.9936 1.00000 59 -5.9897 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----------------------------------------------------------------------------- | | | 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) -37.72076 E6 (eV) : -19.9455 E8 (eV) : -17.7752 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389356.36664388838.19783************ -338.03702 -215.82580 -40.95477 Hartree399590.37193399194.33392************ -236.82623 -175.45169 13.86211 E(xc) -2991.06664 -2991.39167 -3009.37125 -0.41017 -0.17574 -0.28293 Local ************************807171.57978 553.36728 389.48542 17.23672 n-local 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-.172E+02 -.294E-04 -.573E-04 0.510E-03 ----------------------------------------------------------------------------------------------- -.702E+02 -.243E+02 0.203E+02 0.284E-12 -.995E-13 -.202E-10 0.702E+02 0.243E+02 -.201E+02 0.229E-03 -.168E-03 -.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00152 6.36574 0.01996 0.000440 -0.002179 -0.004749 9.61850 8.76671 0.01699 -0.001072 0.000384 -0.000031 8.23206 6.36667 0.01969 0.000916 -0.001170 -0.007120 6.84423 8.76698 0.02732 0.003241 -0.001127 -0.002706 12.38662 3.96444 0.02092 0.001814 -0.000552 -0.002194 11.00340 1.56239 0.03095 0.001101 0.000562 -0.002337 9.61752 3.96444 0.02259 0.000584 -0.000500 -0.006457 2.68802 1.56526 0.01935 0.001518 -0.003018 -0.009689 15.15999 8.76638 0.03274 0.003627 -0.000190 0.001381 13.77188 6.36743 0.01712 0.003343 -0.001540 -0.000924 12.38693 8.76618 0.02406 0.002527 0.000281 0.002232 5.45885 6.36626 0.01676 0.003907 -0.000187 -0.002843 8.23059 1.56278 0.02687 0.002218 0.001591 -0.002784 6.84644 3.96389 0.02092 0.002503 0.000544 -0.004035 5.45972 1.56312 0.02480 0.000268 -0.002154 -0.009758 4.07302 3.96415 0.01531 0.001115 0.000915 -0.007876 12.38723 7.16060 2.31716 0.000639 -0.001578 -0.006520 11.00248 4.75703 2.31740 -0.004535 0.000457 0.001269 9.61712 7.16409 2.31445 -0.001913 -0.002281 -0.005130 13.77359 4.75984 2.30719 0.002470 -0.001736 -0.004323 11.00261 9.56051 2.32355 -0.000590 0.001592 -0.006189 4.07494 2.36020 2.31569 -0.005622 -0.001178 -0.013337 8.23364 9.56504 2.31451 -0.003386 -0.010896 0.006842 12.39210 2.35662 2.32153 -0.002293 -0.000225 -0.005983 8.23092 4.76046 2.31347 -0.003872 0.003259 0.003620 6.84309 7.16092 2.31592 0.002584 -0.003929 0.006216 5.45815 4.75910 2.30757 0.002670 0.002331 -0.004991 15.16038 7.15840 2.31837 0.004146 0.000490 0.000310 9.61897 2.35503 2.32182 0.000629 0.004601 0.002253 13.77309 9.56000 2.32684 0.002601 -0.000735 -0.000938 6.84477 2.35838 2.32081 -0.000662 0.000568 -0.011555 16.54681 9.55329 2.33618 0.002541 -0.002122 -0.002955 5.46010 3.15135 4.56969 0.002019 -0.002156 -0.020082 4.06904 5.55199 4.55523 -0.000053 -0.000382 0.002836 2.68183 3.15135 4.57067 -0.012235 -0.002261 -0.013775 12.38291 5.54980 4.56717 -0.004041 0.000474 -0.009704 6.84594 0.75573 4.58537 0.002135 0.001560 -0.009625 11.00133 7.95565 4.57965 0.002702 -0.002640 -0.009631 4.07168 0.75689 4.58021 -0.003755 -0.006758 -0.007994 13.77284 7.96034 4.57727 -0.000447 0.000794 -0.003635 9.61833 5.55268 4.56886 -0.009936 -0.004947 0.012501 8.23927 3.15092 4.57179 -0.001684 0.002440 0.001626 6.84430 5.55460 4.56228 -0.007946 -0.004411 0.011639 11.00165 3.14712 4.58078 -0.012982 0.010569 0.005082 8.23021 7.96490 4.56738 0.000430 -0.021162 0.012744 1.29867 0.75264 4.58527 -0.004281 -0.004973 -0.009123 5.45848 7.94570 4.59638 -0.001254 -0.008079 0.009734 9.61774 0.75098 4.59040 0.000574 0.000324 -0.007669 6.85061 3.93467 6.84758 -0.007681 -0.021852 -0.009558 5.45619 1.54381 6.88207 0.001502 -0.006440 -0.018632 4.05213 3.93186 6.83472 0.002721 -0.017450 -0.025816 8.22955 1.54703 6.88879 0.000457 -0.001557 -0.004014 5.45208 6.33961 6.86350 -0.002472 -0.013326 0.019573 15.15233 8.75249 6.89175 -0.001984 -0.000402 -0.012586 13.75144 6.35650 6.84079 -0.008927 -0.006437 -0.012514 12.38272 8.75413 6.88459 -0.005486 0.003284 -0.015757 2.67846 1.54254 6.88220 -0.001963 -0.006938 -0.021093 12.37577 3.94765 6.87513 -0.008888 -0.001978 -0.015454 10.99654 1.54802 6.89029 -0.003527 0.004202 -0.021618 9.61612 3.94804 6.88585 -0.018163 0.006859 0.067275 9.61379 8.75253 6.87779 -0.001764 -0.010249 -0.010485 8.24056 6.35693 6.84631 0.007819 0.012423 -0.036754 6.84652 8.75259 6.88354 -0.005035 -0.015125 -0.008413 10.99895 6.35198 6.87567 -0.013703 -0.009088 -0.004599 8.42491 3.43347 9.62717 0.165872 -0.832066 -0.660092 8.22401 5.28898 8.88381 0.176703 -0.064248 0.497860 5.52464 4.88697 9.62121 -0.149661 0.076880 0.024531 4.71415 6.19769 9.59773 -0.151587 0.040581 0.085794 7.64877 5.42207 9.71006 -0.164749 0.394114 -0.035995 4.74206 5.31131 9.19100 0.202182 0.134129 0.137513 8.53501 3.27517 10.58612 -0.386650 0.492945 0.251487 6.37411 4.42668 11.45244 -0.077360 -0.386085 0.079765 7.78406 4.64067 11.17042 0.479639 0.289157 -0.114045 ----------------------------------------------------------------------------------- total drift: -0.000345 -0.000039 -0.005952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8226171356 eV energy without entropy= -454.8215951449 energy(sigma->0) = -454.82227647 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.793 53 0.361 0.216 7.203 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.814 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.202 7.793 65 1.170 0.661 0.367 2.198 66 1.109 0.640 0.318 2.068 67 1.147 0.639 0.345 2.130 68 1.176 0.627 0.352 2.155 69 0.150 0.635 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.152 0.630 0.000 0.782 72 0.154 0.627 0.000 0.781 73 0.524 0.670 0.098 1.291 -------------------------------------------------- tot 29.41 21.37 462.32 513.10 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): 6130.554 User time (sec): 4890.336 System time (sec): 1240.218 Elapsed time (sec): 6136.889 Maximum memory used (kb): 216652. Average memory used (kb): N/A Minor page faults: 201676 Major page faults: 0 Voluntary context switches: 2718