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 06:32:35 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 7 2.77 11 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 12 2.77 7 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 8 2.77 6 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- 6 2.77 13 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- 2 2.77 11 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 29 2.77 25 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 38 2.77 17 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 27 2.77 18 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 31 2.77 17 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 2 2.80 8 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 26 2.77 27 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 26 2.77 31 2.77 25 2.77 33 2.77 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 48 2.77 17 2.77 31 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 37 2.77 29 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 23 2.77 30 2.77 29 2.77 47 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 2.77 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 2.77 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 33 2.77 40 2.77 21 2.77 42 2.77 48 2.77 38 2.77 31 2.77 39 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 39 2.77 37 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 2.77 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 47 2.76 27 2.76 41 2.77 33 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 0.829 0.157- 26 2.76 46 2.76 19 2.76 23 2.76 39 2.77 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.80 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 23 2.78 47 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 46 2.77 42 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 2.78 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 2.78 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 40 2.77 58 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 50 2.78 58 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 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.80 62 0.412 0.662 0.236- 66 2.32 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 45 2.79 53 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 60 2.77 56 2.77 38 2.80 41 2.80 36 2.81 65 0.583 0.355 0.331- 71 1.00 66 2.02 73 2.09 66 0.468 0.551 0.306- 69 1.02 65 2.02 62 2.32 60 2.78 67 0.244 0.509 0.331- 70 0.99 68 1.54 68 0.102 0.646 0.330- 70 0.98 67 1.54 69 0.404 0.565 0.334- 66 1.02 70 0.151 0.553 0.316- 68 0.98 67 0.99 71 0.595 0.343 0.365- 65 1.00 72 0.347 0.459 0.395- 73 0.461 0.485 0.384- 65 2.09 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) 0.660821390 0.662980430 0.000677700 0.411040870 0.913049510 0.000587180 0.410970040 0.663081480 0.000651860 0.160803580 0.913076490 0.000924210 0.910809620 0.412894020 0.000715800 0.911121430 0.162726220 0.001060380 0.661029510 0.412890030 0.000757000 0.160950750 0.163027600 0.000656580 0.910894000 0.913013570 0.001120260 0.910621810 0.663155940 0.000583620 0.660780810 0.912996570 0.000832460 0.160872430 0.663035850 0.000560680 0.660999220 0.162771330 0.000916950 0.411111490 0.412843350 0.000707900 0.411061690 0.162792330 0.000842040 0.160952840 0.412871470 0.000514400 0.744418310 0.745769640 0.079745170 0.744669110 0.495446180 0.079749730 0.494359180 0.746137150 0.079648780 0.994494500 0.495734710 0.079413550 0.494537590 0.995739910 0.079968720 0.244626290 0.245824980 0.079687440 0.244547040 0.996184940 0.079661370 0.995012690 0.245474080 0.079905420 0.494481050 0.495821370 0.079620850 0.244344790 0.745809050 0.079706610 0.244482050 0.495685440 0.079413930 0.994659410 0.745556380 0.079787500 0.744955960 0.245309120 0.079911220 0.744472550 0.995676260 0.080082760 0.494558270 0.245637440 0.079863590 0.994991910 0.994988690 0.080396600 0.328377880 0.328235670 0.157263500 0.077905550 0.578277880 0.156802620 0.077781430 0.328239600 0.157327820 0.827891970 0.578027210 0.157188290 0.578126520 0.078737850 0.157815640 0.578009060 0.828590830 0.157614320 0.327850520 0.078814530 0.157641770 0.827734050 0.829076640 0.157543660 0.578322090 0.578337300 0.157278240 0.579026310 0.328210280 0.157359600 0.328085340 0.578526200 0.157057030 0.828355440 0.327855350 0.157671090 0.327652580 0.829411890 0.157238380 0.077944840 0.078401440 0.157805130 0.078574130 0.827543620 0.158200530 0.828367740 0.078246870 0.157985960 0.413004760 0.409774940 0.235680860 0.411758990 0.160844030 0.236854170 0.160830560 0.409501640 0.235239130 0.661696870 0.161176650 0.237094180 0.161640980 0.660270510 0.236233010 0.910906180 0.911600240 0.237186560 0.909302590 0.662048240 0.235449770 0.660975430 0.911799590 0.236941770 0.161282500 0.160661900 0.236859100 0.910647650 0.411169910 0.236616460 0.911195960 0.161290830 0.237118940 0.661637380 0.411245920 0.237072200 0.411356680 0.911523800 0.236703670 0.412236460 0.662091060 0.235625990 0.161792550 0.911508820 0.236894560 0.661253720 0.661535430 0.236635340 0.583139250 0.354764160 0.330874710 0.468165780 0.551112030 0.306478170 0.243637090 0.509297600 0.331251310 0.101763310 0.645529080 0.330443660 0.404312710 0.565400300 0.333544250 0.151108130 0.553138100 0.316473740 0.595316660 0.343228350 0.364977750 0.347287360 0.458695530 0.394579840 0.461456920 0.484576060 0.384486410 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) 0.66082139 0.66298043 0.00067770 0.41104087 0.91304951 0.00058718 0.41097004 0.66308148 0.00065186 0.16080358 0.91307649 0.00092421 0.91080962 0.41289402 0.00071580 0.91112143 0.16272622 0.00106038 0.66102951 0.41289003 0.00075700 0.16095075 0.16302760 0.00065658 0.91089400 0.91301357 0.00112026 0.91062181 0.66315594 0.00058362 0.66078081 0.91299657 0.00083246 0.16087243 0.66303585 0.00056068 0.66099922 0.16277133 0.00091695 0.41111149 0.41284335 0.00070790 0.41106169 0.16279233 0.00084204 0.16095284 0.41287147 0.00051440 0.74441831 0.74576964 0.07974517 0.74466911 0.49544618 0.07974973 0.49435918 0.74613715 0.07964878 0.99449450 0.49573471 0.07941355 0.49453759 0.99573991 0.07996872 0.24462629 0.24582498 0.07968744 0.24454704 0.99618494 0.07966137 0.99501269 0.24547408 0.07990542 0.49448105 0.49582137 0.07962085 0.24434479 0.74580905 0.07970661 0.24448205 0.49568544 0.07941393 0.99465941 0.74555638 0.07978750 0.74495596 0.24530912 0.07991122 0.74447255 0.99567626 0.08008276 0.49455827 0.24563744 0.07986359 0.99499191 0.99498869 0.08039660 0.32837788 0.32823567 0.15726350 0.07790555 0.57827788 0.15680262 0.07778143 0.32823960 0.15732782 0.82789197 0.57802721 0.15718829 0.57812652 0.07873785 0.15781564 0.57800906 0.82859083 0.15761432 0.32785052 0.07881453 0.15764177 0.82773405 0.82907664 0.15754366 0.57832209 0.57833730 0.15727824 0.57902631 0.32821028 0.15735960 0.32808534 0.57852620 0.15705703 0.82835544 0.32785535 0.15767109 0.32765258 0.82941189 0.15723838 0.07794484 0.07840144 0.15780513 0.07857413 0.82754362 0.15820053 0.82836774 0.07824687 0.15798596 0.41300476 0.40977494 0.23568086 0.41175899 0.16084403 0.23685417 0.16083056 0.40950164 0.23523913 0.66169687 0.16117665 0.23709418 0.16164098 0.66027051 0.23623301 0.91090618 0.91160024 0.23718656 0.90930259 0.66204824 0.23544977 0.66097543 0.91179959 0.23694177 0.16128250 0.16066190 0.23685910 0.91064765 0.41116991 0.23661646 0.91119596 0.16129083 0.23711894 0.66163738 0.41124592 0.23707220 0.41135668 0.91152380 0.23670367 0.41223646 0.66209106 0.23562599 0.16179255 0.91150882 0.23689456 0.66125372 0.66153543 0.23663534 0.58313925 0.35476416 0.33087471 0.46816578 0.55111203 0.30647817 0.24363709 0.50929760 0.33125131 0.10176331 0.64552908 0.33044366 0.40431271 0.56540030 0.33354425 0.15110813 0.55313810 0.31647374 0.59531666 0.34322835 0.36497775 0.34728736 0.45869553 0.39457984 0.46145692 0.48457606 0.38448641 position of ions in cartesian coordinates (Angst): 11.00165810 6.36563063 0.01968882 9.61861194 8.76667797 0.01705900 8.23214163 6.36660087 0.01893811 6.84440599 8.76693702 0.02685053 12.38691105 3.96441690 0.02079572 11.00357561 1.56242170 0.03080660 9.61760212 3.96437859 0.02199268 2.68817987 1.56531541 0.01907523 15.16023378 8.76633289 0.03254626 13.77214301 6.36731580 0.01695557 12.38715991 8.76616966 0.02418497 5.45908178 6.36616275 0.01628911 8.23074604 1.56285483 0.02663961 6.84652755 3.96393039 0.02056620 5.45983035 1.56305646 0.02446329 4.07319979 3.96420039 0.01494456 12.38742646 7.16053423 2.31678956 11.00255171 4.75704446 2.31692204 9.61708345 7.16406289 2.31398920 13.77393999 4.75981479 2.30715520 11.00272164 9.56063284 2.32328423 4.07486517 2.36029746 2.31511237 8.23356871 9.56490581 2.31435497 12.39237806 2.35692828 2.32144521 8.23082185 4.76064686 2.31317777 6.84338040 7.16091263 2.31566930 5.45835471 4.75934172 2.30716624 15.16064202 7.15848661 2.31801935 9.61910995 2.35534441 2.32161372 13.77337241 9.56002170 2.32659737 6.84479612 2.35849678 2.32022995 16.54704370 9.55341998 2.33571518 5.46025003 3.15156668 4.56888405 4.06938489 5.55235603 4.55549438 2.68193433 3.15160442 4.57075270 12.38301887 5.54994921 4.56669902 6.84610949 0.75600432 4.58492505 11.00157898 7.95574489 4.57907622 4.07174987 0.75674057 4.57987371 13.77294774 7.96040941 4.57702338 9.61778183 5.55292655 4.56931228 8.23902306 3.15132290 4.57167599 6.84447946 5.55474028 4.56288560 11.00134237 3.14791503 4.58072552 8.23045352 7.96362833 4.56815425 1.29878094 0.75277427 4.58461971 5.45858929 7.94569007 4.59610703 9.61778685 0.75129016 4.58987326 6.85050847 3.93446894 6.84709753 5.45676094 1.54434978 6.88118502 4.05316361 3.93184484 6.83426421 8.22964079 1.54754345 6.88815789 5.45227310 6.33961124 6.86313882 15.15253410 8.75276275 6.89084175 13.75137647 6.35668018 6.84038381 12.38268225 8.75467682 6.88373001 2.67874381 1.54260106 6.88132824 12.37555779 3.94786280 6.87427897 10.99644491 1.54863975 6.88887722 9.61522748 3.94859261 6.88751931 9.61365560 8.75202881 6.87681263 8.24069195 6.35709131 6.84550342 6.84668030 8.75188498 6.88235844 10.99844101 6.35175641 6.87482748 8.43182289 3.40628094 9.61270851 8.24556807 5.29152213 8.90393017 5.52444504 4.89003937 9.62364965 4.70669706 6.19807086 9.60018547 7.61684184 5.42871148 9.69026509 4.74161340 5.31097552 9.19432560 8.50288443 3.29551944 10.60348410 6.39309510 4.40418176 11.46349622 7.80234886 4.65267461 11.17025773 -------------------------------------------------------------------------------------------------------- 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 4614 (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) : 0.4225920E+04 (-0.2538930E+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] -14345.849392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849942 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404381.02334135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90352983 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00018141 eigenvalues EBANDS = 2472.92434251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.91976738 eV energy without entropy = 4225.91958596 energy(sigma->0) = 4225.91970691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330658E+04 (-0.3928448E+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] -14345.849392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849942 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404381.02334135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90352983 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00024051 eigenvalues EBANDS = -1857.73358921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73858626 eV energy without entropy = -104.73834575 energy(sigma->0) = -104.73850609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3217935E+03 (-0.3014899E+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] -14345.849392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849942 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404381.02334135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90352983 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00653356 eigenvalues EBANDS = -2179.53390719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.53213017 eV energy without entropy = -426.53866373 energy(sigma->0) = -426.53430802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8495678E+01 (-0.8393801E+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] -14345.849392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849942 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404381.02334135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90352983 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965706 eigenvalues EBANDS = -2188.03270841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02780789 eV energy without entropy = -435.03746495 energy(sigma->0) = -435.03102691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2935833E+00 (-0.2926313E+00) number of electron 674.0000009 magnetization 69.7812205 augmentation part 188.7092157 magnetization 54.6761387 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.849392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99216E+01 rms(broyden)= 0.99212E+01 rms(prec ) = 0.99897E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849942 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404381.02334135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90352983 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00970592 eigenvalues EBANDS = -2188.32634056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32139119 eV energy without entropy = -435.33109710 energy(sigma->0) = -435.32462649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) : 0.5740064E+02 (-0.1147824E+02) number of electron 674.0000010 magnetization 66.5450905 augmentation part 198.5349437 magnetization 47.9381128 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.148239 electrons x Angstroem Tr[quadrupol] -14336.392363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 1.268990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67994E+01 rms(broyden)= 0.67992E+01 rms(prec ) = 0.70131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.0518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92067408 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403647.64731974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.44728419 PAW double counting = 52049.11712320 -50340.24948635 entropy T*S EENTRO = 0.00162607 eigenvalues EBANDS = -2784.11528008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.92074677 eV energy without entropy = -377.92237284 energy(sigma->0) = -377.92128879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10069 total energy-change (2. order) :-0.1455395E+03 (-0.1814413E+02) number of electron 674.0000010 magnetization 63.7031943 augmentation part 193.7199261 magnetization 52.3169859 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.190896 electrons x Angstroem Tr[quadrupol] -14356.797387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.140427 eV added-field ion interaction -44.902326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94586E+01 rms(broyden)= 0.94584E+01 rms(prec ) = 0.10941E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 1.3700 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.60957408 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404426.21093766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43852269 PAW double counting = 57064.09767182 -55400.27942433 entropy T*S EENTRO = -0.01213388 eigenvalues EBANDS = -2045.70817409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.46026952 eV energy without entropy = -523.44813564 energy(sigma->0) = -523.45622490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) : 0.7677342E+02 (-0.8072534E+01) number of electron 674.0000010 magnetization 62.2937699 augmentation part 199.5880643 magnetization 48.6878334 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.134722 electrons x Angstroem Tr[quadrupol] -14351.284212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133319 eV added-field ion interaction 69.227996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65710E+01 rms(broyden)= 0.65705E+01 rms(prec ) = 0.82710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7961 1.6469 0.4919 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.74700404 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403924.34090840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44018098 PAW double counting = 60071.39861678 -58440.94334742 entropy T*S EENTRO = -0.00518450 eigenvalues EBANDS = -2555.58784095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.68684762 eV energy without entropy = -446.68166312 energy(sigma->0) = -446.68511945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.4858611E+01 (-0.4376327E+01) number of electron 674.0000009 magnetization 60.1899487 augmentation part 199.9442893 magnetization 47.5172795 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.205616 electrons x Angstroem Tr[quadrupol] -14339.486762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.142321 eV added-field ion interaction -58.365531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69422E+01 rms(broyden)= 0.69418E+01 rms(prec ) = 0.97072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8004 2.0617 0.7089 0.3039 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.14447548 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403725.99072398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90209581 PAW double counting = 60952.80822137 -59331.21454643 entropy T*S EENTRO = 0.00916050 eigenvalues EBANDS = -2622.80877341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.54545882 eV energy without entropy = -451.55461932 energy(sigma->0) = -451.54851232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) : 0.5285786E+02 (-0.4504252E+01) number of electron 674.0000010 magnetization 58.0864860 augmentation part 201.2376234 magnetization 40.0527279 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.110236 electrons x Angstroem Tr[quadrupol] -14351.798883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036061 eV added-field ion interaction 26.066780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44864E+01 rms(broyden)= 0.44860E+01 rms(prec ) = 0.53246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 2.2670 0.7599 0.3468 0.2669 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.68304575 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403939.07151136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44922860 PAW double counting = 61892.79937892 -60279.39996538 entropy T*S EENTRO = 0.00130210 eigenvalues EBANDS = -2433.75371301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.68760252 eV energy without entropy = -398.68890462 energy(sigma->0) = -398.68803655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) : 0.2075288E+02 (-0.8067145E+00) number of electron 674.0000010 magnetization 57.1069241 augmentation part 201.0695648 magnetization 41.5889699 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.181802 electrons x Angstroem Tr[quadrupol] -14351.733517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000967 eV added-field ion interaction 3.726030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26598E+01 rms(broyden)= 0.26597E+01 rms(prec ) = 0.29824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.9876 0.7961 0.7961 0.2883 0.2883 0.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37739014 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403994.16523887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91000335 PAW double counting = 62507.70109126 -60898.24405163 entropy T*S EENTRO = 0.00916925 eigenvalues EBANDS = -2332.12771606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.93472071 eV energy without entropy = -377.94388996 energy(sigma->0) = -377.93777713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.1824732E+01 (-0.5530699E+00) number of electron 674.0000010 magnetization 56.1283801 augmentation part 201.1142560 magnetization 40.8109140 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.165282 electrons x Angstroem Tr[quadrupol] -14349.664230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 3.880596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21982E+01 rms(broyden)= 0.21981E+01 rms(prec ) = 0.25883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.9196 0.8514 0.8514 0.4099 0.2679 0.2679 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.53212415 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403951.23036820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.22195244 PAW double counting = 61863.82809684 -60245.54099199 entropy T*S EENTRO = -0.00549412 eigenvalues EBANDS = -2383.51993969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.10998871 eV energy without entropy = -376.10449460 energy(sigma->0) = -376.10815734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.3839538E+00 (-0.2281010E+00) number of electron 674.0000010 magnetization 54.7827808 augmentation part 200.8997759 magnetization 38.6250516 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.019580 electrons x Angstroem Tr[quadrupol] -14348.890775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.342866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13538E+01 rms(broyden)= 0.13537E+01 rms(prec ) = 0.14506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 1.9811 0.8965 0.8965 0.6597 0.2803 0.2803 0.1081 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99518204 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403948.91925450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26214007 PAW double counting = 61804.38657226 -60184.48828282 entropy T*S EENTRO = -0.00178380 eigenvalues EBANDS = -2381.56524004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.72603493 eV energy without entropy = -375.72425113 energy(sigma->0) = -375.72544033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.2472979E+01 (-0.1064814E+00) number of electron 674.0000010 magnetization 53.1842393 augmentation part 200.8368758 magnetization 36.8187246 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.184986 electrons x Angstroem Tr[quadrupol] -14348.847150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001001 eV added-field ion interaction -3.239355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11326E+01 rms(broyden)= 0.11325E+01 rms(prec ) = 0.12284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.0022 0.9731 0.9731 0.6389 0.1082 0.3036 0.3036 0.2380 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41197066 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403963.23117836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92172017 PAW double counting = 61943.42292888 -60324.33383248 entropy T*S EENTRO = -0.01168665 eigenvalues EBANDS = -2362.98356775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.19901369 eV energy without entropy = -378.18732703 energy(sigma->0) = -378.19511814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.4639266E+01 (-0.1043789E+00) number of electron 674.0000010 magnetization 50.7670351 augmentation part 200.7492918 magnetization 34.2654070 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.231085 electrons x Angstroem Tr[quadrupol] -14349.080148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001562 eV added-field ion interaction -3.357131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11440E+01 rms(broyden)= 0.11440E+01 rms(prec ) = 0.13367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 1.9987 1.0955 1.0955 0.5385 0.5385 0.5434 0.2770 0.2770 0.1082 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29363359 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403980.67171801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31227103 PAW double counting = 61963.41240055 -60343.67088030 entropy T*S EENTRO = 0.00184567 eigenvalues EBANDS = -2348.12046456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83828018 eV energy without entropy = -382.84012585 energy(sigma->0) = -382.83889540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.5520469E+01 (-0.2311005E+00) number of electron 674.0000010 magnetization 47.5013654 augmentation part 200.4139612 magnetization 32.0001527 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.079364 electrons x Angstroem Tr[quadrupol] -14349.687183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -1.152974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96451E+00 rms(broyden)= 0.96449E+00 rms(prec ) = 0.10237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.0099 1.4105 1.4105 0.9777 0.5738 0.5738 0.2808 0.2808 0.1082 0.2331 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49916908 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404010.09922518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.15631409 PAW double counting = 61878.11268176 -60256.21911102 entropy T*S EENTRO = 0.00502368 eigenvalues EBANDS = -2325.41823363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.35874937 eV energy without entropy = -388.36377305 energy(sigma->0) = -388.36042393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.5684053E+01 (-0.1660706E+00) number of electron 674.0000010 magnetization 46.1295590 augmentation part 200.1811875 magnetization 31.3878172 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.088650 electrons x Angstroem Tr[quadrupol] -14350.318012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 1.287876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85216E+00 rms(broyden)= 0.85213E+00 rms(prec ) = 0.91463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.0422 1.4474 1.4474 1.0051 0.5124 0.5124 0.4534 0.1082 0.2797 0.2797 0.2003 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93997334 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404037.77971249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.52783357 PAW double counting = 61814.39208397 -60190.89665993 entropy T*S EENTRO = -0.00266036 eigenvalues EBANDS = -2303.82829189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.04280194 eV energy without entropy = -394.04014158 energy(sigma->0) = -394.04191515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.9301412E+00 (-0.2862579E-01) number of electron 674.0000010 magnetization 43.1141510 augmentation part 200.1424130 magnetization 28.6012050 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.075202 electrons x Angstroem Tr[quadrupol] -14350.303210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 0.868138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72324E+00 rms(broyden)= 0.72323E+00 rms(prec ) = 0.75880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 1.9873 1.9873 1.0097 1.0097 0.7541 0.7541 0.6427 0.1082 0.2796 0.2796 0.2889 0.2276 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52029936 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404040.77213649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.04892357 PAW double counting = 61802.24007711 -60178.53139254 entropy T*S EENTRO = -0.00437957 eigenvalues EBANDS = -2301.07896647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.97294318 eV energy without entropy = -394.96856361 energy(sigma->0) = -394.97148332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.2960098E+01 (-0.7781221E-01) number of electron 674.0000010 magnetization 40.6180776 augmentation part 200.1589846 magnetization 27.0771118 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.028582 electrons x Angstroem Tr[quadrupol] -14350.162102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.329952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67272E+00 rms(broyden)= 0.67271E+00 rms(prec ) = 0.70387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 2.2777 2.2777 0.9141 0.9141 0.8748 0.8748 0.6035 0.1082 0.3820 0.2808 0.2808 0.2575 0.2007 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98225498 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404036.92144277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.23410704 PAW double counting = 61736.66536426 -60112.25801640 entropy T*S EENTRO = -0.00669866 eigenvalues EBANDS = -2306.23324112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.93304082 eV energy without entropy = -397.92634215 energy(sigma->0) = -397.93080793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.2288045E+01 (-0.5868777E-01) number of electron 674.0000010 magnetization 39.9090332 augmentation part 200.1552668 magnetization 27.3113193 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.004919 electrons x Angstroem Tr[quadrupol] -14350.143788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.174214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61571E+00 rms(broyden)= 0.61570E+00 rms(prec ) = 0.65400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 2.2837 2.2837 0.9304 0.9304 0.8942 0.8942 0.5541 0.3840 0.1082 0.2816 0.2816 0.2606 0.2120 0.2120 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47811284 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404034.12057447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74200802 PAW double counting = 61677.70480335 -60052.65229742 entropy T*S EENTRO = -0.01760138 eigenvalues EBANDS = -2309.96016877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.22108599 eV energy without entropy = -400.20348461 energy(sigma->0) = -400.21521886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) :-0.5713557E+00 (-0.7038290E-02) number of electron 674.0000010 magnetization 37.9335045 augmentation part 200.1511691 magnetization 25.6548089 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.011846 electrons x Angstroem Tr[quadrupol] -14350.205629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.560868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58790E+00 rms(broyden)= 0.58790E+00 rms(prec ) = 0.61895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 2.3118 2.3118 1.0383 1.0383 0.9515 0.9515 0.5379 0.5379 0.5778 0.1082 0.2800 0.2800 0.3103 0.2452 0.2001 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09145460 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404033.68371203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.28079422 PAW double counting = 61672.42234349 -60047.34737320 entropy T*S EENTRO = -0.02099186 eigenvalues EBANDS = -2310.13958875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.79244169 eV energy without entropy = -400.77144982 energy(sigma->0) = -400.78544440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.1663140E+01 (-0.2966826E-01) number of electron 674.0000010 magnetization 32.6460906 augmentation part 200.1315811 magnetization 21.2481628 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.004371 electrons x Angstroem Tr[quadrupol] -14350.451620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.233033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55718E+00 rms(broyden)= 0.55718E+00 rms(prec ) = 0.57575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 3.4362 1.9459 1.4423 1.4423 0.9929 0.9929 0.6593 0.6039 0.6039 0.1082 0.3471 0.2805 0.2805 0.2621 0.2310 0.1993 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41929385 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404035.04334244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.89870126 PAW double counting = 61681.04430332 -60056.23786246 entropy T*S EENTRO = -0.02117568 eigenvalues EBANDS = -2309.12013175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.45558205 eV energy without entropy = -402.43440638 energy(sigma->0) = -402.44852349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14145 total energy-change (2. order) :-0.3853996E+01 (-0.1547872E+00) number of electron 674.0000010 magnetization 27.8331319 augmentation part 200.0709351 magnetization 18.4520616 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.025058 electrons x Angstroem Tr[quadrupol] -14350.899979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.261183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49916E+00 rms(broyden)= 0.49914E+00 rms(prec ) = 0.51373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 4.9178 2.0365 1.5166 1.5166 0.9397 0.9397 0.7392 0.6322 0.6322 0.4606 0.1082 0.2799 0.2799 0.3162 0.2548 0.2270 0.2011 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91349186 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404033.46174487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69868439 PAW double counting = 61683.02544716 -60058.87896358 entropy T*S EENTRO = -0.01269650 eigenvalues EBANDS = -2312.19842796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.30957764 eV energy without entropy = -406.29688114 energy(sigma->0) = -406.30534548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14099 total energy-change (2. order) :-0.3508418E+01 (-0.1136354E+00) number of electron 674.0000010 magnetization 23.8856093 augmentation part 200.0136835 magnetization 16.5415575 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.022329 electrons x Angstroem Tr[quadrupol] -14350.839845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.923985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58769E+00 rms(broyden)= 0.58768E+00 rms(prec ) = 0.62033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 6.2615 2.0763 1.5671 1.5671 0.9530 0.9530 0.7471 0.6586 0.6586 0.4609 0.1082 0.3568 0.2802 0.2802 0.2678 0.2528 0.2165 0.2002 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57629730 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404018.78423697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72936106 PAW double counting = 61619.61684225 -59995.58862602 entropy T*S EENTRO = -0.02483136 eigenvalues EBANDS = -2326.94743377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81799568 eV energy without entropy = -409.79316432 energy(sigma->0) = -409.80971856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13208 total energy-change (2. order) :-0.2055030E+01 (-0.6370677E-01) number of electron 674.0000010 magnetization 21.4968366 augmentation part 200.0162749 magnetization 15.8969344 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.001563 electrons x Angstroem Tr[quadrupol] -14350.551565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.059997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59612E+00 rms(broyden)= 0.59611E+00 rms(prec ) = 0.63859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 6.7765 2.0740 1.6061 1.6061 0.9795 0.9795 0.6839 0.6839 0.6851 0.3912 0.3912 0.1082 0.2818 0.2818 0.3072 0.2660 0.2248 0.1988 0.2052 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59232998 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403999.85362990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90059064 PAW double counting = 61556.40452036 -59932.50232097 entropy T*S EENTRO = -0.02963135 eigenvalues EBANDS = -2344.98951593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87302532 eV energy without entropy = -411.84339397 energy(sigma->0) = -411.86314820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.8466606E+00 (-0.1666781E-01) number of electron 674.0000010 magnetization 21.2040245 augmentation part 200.0163938 magnetization 16.8310498 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.007058 electrons x Angstroem Tr[quadrupol] -14350.413235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.249936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60497E+00 rms(broyden)= 0.60496E+00 rms(prec ) = 0.64275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 6.6644 2.0840 1.5756 1.5756 0.9586 0.9586 0.7072 0.6671 0.6671 0.3303 0.4620 0.4620 0.1082 0.2806 0.2806 0.3124 0.2610 0.2303 0.1998 0.2079 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40239011 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403988.24826915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04556948 PAW double counting = 61532.70132062 -59909.02172720 entropy T*S EENTRO = -0.02221976 eigenvalues EBANDS = -2356.18138183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71968589 eV energy without entropy = -412.69746612 energy(sigma->0) = -412.71227930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.1271365E+00 (-0.1048473E-02) number of electron 674.0000010 magnetization 22.1662827 augmentation part 200.0202745 magnetization 17.9514456 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.007080 electrons x Angstroem Tr[quadrupol] -14350.384467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.250722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60764E+00 rms(broyden)= 0.60763E+00 rms(prec ) = 0.64524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 6.5691 2.0537 1.5546 1.5546 1.0131 0.9466 0.9466 0.6826 0.6826 0.6586 0.5021 0.5021 0.1082 0.2804 0.2804 0.3207 0.2765 0.2356 0.2356 0.2008 0.2060 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40160317 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403986.78096207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90984183 PAW double counting = 61530.71845726 -59907.07933900 entropy T*S EENTRO = -0.02036905 eigenvalues EBANDS = -2357.60068643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84682243 eV energy without entropy = -412.82645339 energy(sigma->0) = -412.84003275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) : 0.2025777E+00 (-0.1167076E-02) number of electron 674.0000010 magnetization 23.9130104 augmentation part 200.0283571 magnetization 19.1201245 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.008123 electrons x Angstroem Tr[quadrupol] -14350.471708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.263414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58605E+00 rms(broyden)= 0.58605E+00 rms(prec ) = 0.62296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 6.4606 1.9683 2.0164 1.5492 1.5492 0.9562 0.9562 0.7012 0.7012 0.6407 0.5389 0.5389 0.1082 0.3666 0.2797 0.2797 0.3095 0.2554 0.2554 0.2271 0.2000 0.2061 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38891074 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403991.27126701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12703084 PAW double counting = 61548.13181558 -59924.50496496 entropy T*S EENTRO = -0.02610977 eigenvalues EBANDS = -2353.09429198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64424470 eV energy without entropy = -412.61813494 energy(sigma->0) = -412.63554145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) : 0.1890852E+00 (-0.3304420E-02) number of electron 674.0000010 magnetization 29.4263840 augmentation part 200.0444526 magnetization 23.5513967 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.015318 electrons x Angstroem Tr[quadrupol] -14350.593564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.496764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53909E+00 rms(broyden)= 0.53909E+00 rms(prec ) = 0.57298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 6.4104 4.5073 1.9634 1.5518 1.5518 1.0253 1.0253 0.7061 0.7061 0.7073 0.6478 0.6478 0.4677 0.1082 0.3457 0.2802 0.2802 0.2955 0.2579 0.2327 0.2001 0.2080 0.1832 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15555582 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403997.00900299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35914567 PAW double counting = 61584.84557234 -59961.38553383 entropy T*S EENTRO = -0.03138378 eigenvalues EBANDS = -2346.99414456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45515948 eV energy without entropy = -412.42377570 energy(sigma->0) = -412.44469822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14896 total energy-change (2. order) : 0.4178860E+00 (-0.1864967E-01) number of electron 674.0000010 magnetization 33.8288918 augmentation part 200.1074256 magnetization 24.9458645 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.028491 electrons x Angstroem Tr[quadrupol] -14350.785966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.838945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46816E+00 rms(broyden)= 0.46814E+00 rms(prec ) = 0.48363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 6.9690 6.4697 1.9852 1.5864 1.5864 1.0850 1.0850 0.7261 0.7261 0.7146 0.6364 0.6364 0.4673 0.4673 0.1082 0.2802 0.2802 0.3411 0.2974 0.2550 0.2323 0.2002 0.2074 0.1795 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81335868 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404003.69743119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11288905 PAW double counting = 61664.98318046 -60042.12115739 entropy T*S EENTRO = -0.00976188 eigenvalues EBANDS = -2339.72298303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03727344 eV energy without entropy = -412.02751156 energy(sigma->0) = -412.03401948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14627 total energy-change (2. order) : 0.9437958E-01 (-0.1428764E-01) number of electron 674.0000010 magnetization 32.6648659 augmentation part 200.1377247 magnetization 22.6102956 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.048558 electrons x Angstroem Tr[quadrupol] -14350.740567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -1.574709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62881E+00 rms(broyden)= 0.62880E+00 rms(prec ) = 0.64065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 6.5462 6.4707 1.9901 1.5816 1.5816 1.0814 1.0814 0.7236 0.7236 0.7235 0.6366 0.6366 0.4656 0.4656 0.1082 0.3411 0.2802 0.2802 0.2974 0.2551 0.2323 0.2002 0.2074 0.1795 0.1691 0.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07754902 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -404001.44330100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60909419 PAW double counting = 61704.62525229 -60082.24318950 entropy T*S EENTRO = -0.00508250 eigenvalues EBANDS = -2341.16784822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94289386 eV energy without entropy = -411.93781136 energy(sigma->0) = -411.94119969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.4314346E+00 (-0.6657394E-03) number of electron 674.0000010 magnetization 19.6262369 augmentation part 200.1318017 magnetization 9.7999335 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.043783 electrons x Angstroem Tr[quadrupol] -14350.698445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.419875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58074E+00 rms(broyden)= 0.58074E+00 rms(prec ) = 0.59254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 9.6629 2.1625 2.1625 2.1037 1.6682 1.6682 1.1232 1.1232 0.6963 0.6963 0.6264 0.6264 0.6656 0.6656 0.5873 0.1082 0.3613 0.2802 0.2802 0.3060 0.2702 0.2570 0.2322 0.2001 0.2075 0.1798 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23239598 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403999.24418801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09953310 PAW double counting = 61689.63494183 -60067.14132625 entropy T*S EENTRO = -0.00814224 eigenvalues EBANDS = -2343.55217474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37432847 eV energy without entropy = -412.36618624 energy(sigma->0) = -412.37161439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17066 total energy-change (2. order) :-0.5978302E+00 (-0.7119083E-01) number of electron 674.0000010 magnetization 14.2370799 augmentation part 200.1533872 magnetization 9.3899482 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.018186 electrons x Angstroem Tr[quadrupol] -14349.590220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.481230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53170E+00 rms(broyden)= 0.53166E+00 rms(prec ) = 0.54183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 12.4316 2.4447 2.4447 2.0726 1.6985 1.6985 1.1840 1.1840 0.7052 0.7052 0.7182 0.7182 0.6060 0.6060 0.5259 0.1082 0.3836 0.3448 0.2802 0.2802 0.2972 0.2619 0.2491 0.2322 0.2001 0.2074 0.1797 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13354728 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403946.08808975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85040166 PAW double counting = 61508.54452807 -59885.61101082 entropy T*S EENTRO = -0.03008919 eigenvalues EBANDS = -2398.37607772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97215862 eV energy without entropy = -412.94206944 energy(sigma->0) = -412.96212890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15582 total energy-change (2. order) :-0.2402871E+00 (-0.1559808E-01) number of electron 674.0000010 magnetization 8.5905658 augmentation part 200.1423853 magnetization 6.1145848 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.055249 electrons x Angstroem Tr[quadrupol] -14349.058680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 0.967476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54727E+00 rms(broyden)= 0.54725E+00 rms(prec ) = 0.55714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 15.1879 2.4705 2.4705 2.0361 1.7295 1.7295 1.2186 1.2186 0.7102 0.7102 0.7275 0.7275 0.5870 0.5870 0.4936 0.4936 0.1082 0.3623 0.2802 0.2802 0.3022 0.2695 0.2514 0.2324 0.2074 0.2002 0.1694 0.1802 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61971385 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403920.92197046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37744552 PAW double counting = 61476.17140175 -59853.59145972 entropy T*S EENTRO = -0.00776511 eigenvalues EBANDS = -2423.46444341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21244573 eV energy without entropy = -413.20468062 energy(sigma->0) = -413.20985736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14914 total energy-change (2. order) :-0.8491476E+00 (-0.1157477E-01) number of electron 674.0000010 magnetization 4.8420832 augmentation part 200.1501626 magnetization 3.6078143 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077249 electrons x Angstroem Tr[quadrupol] -14348.511039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 1.583218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35363E+00 rms(broyden)= 0.35362E+00 rms(prec ) = 0.35820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 16.1494 2.4603 2.4603 2.0348 1.7311 1.7311 1.2241 1.2241 0.7112 0.7112 0.7144 0.7144 0.5852 0.5852 0.5019 0.5019 0.3637 0.1082 0.2802 0.2802 0.3011 0.2686 0.2447 0.2328 0.2073 0.2002 0.1786 0.1703 0.1792 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23537073 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403897.90991101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35474630 PAW double counting = 61451.15365345 -59828.86597729 entropy T*S EENTRO = 0.01774108 eigenvalues EBANDS = -2446.65184848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06159337 eV energy without entropy = -414.07933445 energy(sigma->0) = -414.06750707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13001 total energy-change (2. order) :-0.5538845E+00 (-0.4465057E-02) number of electron 674.0000010 magnetization 4.7376642 augmentation part 200.1667395 magnetization 3.9529352 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.092725 electrons x Angstroem Tr[quadrupol] -14348.153643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 2.177057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23289E+00 rms(broyden)= 0.23288E+00 rms(prec ) = 0.23792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 16.1766 2.4811 2.4811 2.0338 1.7242 1.7242 1.2246 1.2246 0.7093 0.7093 0.7101 0.7101 0.5870 0.5870 0.4933 0.4933 0.3600 0.1082 0.2802 0.2802 0.2553 0.2553 0.3013 0.2681 0.2509 0.2323 0.2002 0.2074 0.1795 0.1709 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82913298 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403882.83157197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70733336 PAW double counting = 61437.01979319 -59814.85120339 entropy T*S EENTRO = 0.00757653 eigenvalues EBANDS = -2462.10117040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61547785 eV energy without entropy = -414.62305438 energy(sigma->0) = -414.61800336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.9324450E-01 (-0.2943360E-03) number of electron 674.0000010 magnetization 5.0178322 augmentation part 200.1672416 magnetization 4.2796762 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.094497 electrons x Angstroem Tr[quadrupol] -14348.104785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 2.218651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21724E+00 rms(broyden)= 0.21724E+00 rms(prec ) = 0.22160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 17.2384 2.6636 2.6636 1.8109 1.8109 1.7861 1.2239 1.2239 0.9787 0.9787 0.7235 0.7235 0.6615 0.6615 0.5898 0.5898 0.5266 0.5266 0.1082 0.3614 0.2802 0.2802 0.3070 0.2853 0.2560 0.2560 0.2322 0.2001 0.2074 0.1797 0.1696 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87071696 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403880.90760815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60476465 PAW double counting = 61444.57832675 -59822.44732305 entropy T*S EENTRO = 0.00684907 eigenvalues EBANDS = -2464.01908043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70872235 eV energy without entropy = -414.71557142 energy(sigma->0) = -414.71100537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13646 total energy-change (2. order) :-0.6734419E+00 (-0.2488038E-02) number of electron 674.0000010 magnetization 2.8255593 augmentation part 200.1774226 magnetization 2.1270967 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.105651 electrons x Angstroem Tr[quadrupol] -14347.667139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction 0.904415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16804E+00 rms(broyden)= 0.16804E+00 rms(prec ) = 0.17296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 19.8171 2.3983 2.3983 2.1573 2.1573 1.4170 1.4170 1.4395 1.0474 1.0474 0.6872 0.6872 0.6782 0.6782 0.5705 0.5705 0.5688 0.5688 0.4371 0.1082 0.3576 0.2802 0.2802 0.3031 0.2829 0.2563 0.2499 0.2322 0.2001 0.2074 0.1797 0.1696 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55641561 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403866.70108470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80671759 PAW double counting = 61508.65634196 -59887.10124723 entropy T*S EENTRO = 0.00658911 eigenvalues EBANDS = -2476.21052844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38216424 eV energy without entropy = -415.38875335 energy(sigma->0) = -415.38436061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) :-0.4891495E+00 (-0.3384557E-02) number of electron 674.0000010 magnetization 1.3628062 augmentation part 200.2096567 magnetization 1.0967164 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.125418 electrons x Angstroem Tr[quadrupol] -14346.981851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 0.699429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10122E+00 rms(broyden)= 0.10122E+00 rms(prec ) = 0.10641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 21.1591 2.3382 2.3382 2.2095 2.2095 1.4707 1.4707 1.4634 1.1270 1.1270 0.7656 0.7656 0.6664 0.6664 0.6498 0.5747 0.5747 0.5060 0.5060 0.1082 0.2802 0.2802 0.3601 0.3418 0.3032 0.2737 0.2520 0.2520 0.2321 0.2001 0.2074 0.1797 0.1696 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35129547 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403842.53407073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12864086 PAW double counting = 61526.59013554 -59905.50754186 entropy T*S EENTRO = -0.00053412 eigenvalues EBANDS = -2499.50387079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87131378 eV energy without entropy = -415.87077966 energy(sigma->0) = -415.87113574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12764 total energy-change (2. order) :-0.3092006E+00 (-0.1579490E-02) number of electron 674.0000010 magnetization 1.0901326 augmentation part 200.2268400 magnetization 1.1033779 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.157674 electrons x Angstroem Tr[quadrupol] -14346.872731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction 6.524625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93856E-01 rms(broyden)= 0.93854E-01 rms(prec ) = 0.10227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 21.4460 2.2884 2.2884 2.2205 2.2205 1.5509 1.5509 1.4884 1.1591 1.1591 0.7975 0.7975 0.6636 0.6636 0.6696 0.5683 0.5683 0.5081 0.5081 0.4158 0.1082 0.3698 0.2802 0.2802 0.3041 0.2837 0.2561 0.2561 0.2452 0.2322 0.2001 0.2074 0.1797 0.1696 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17622518 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403828.38003549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74714930 PAW double counting = 61509.55464779 -59888.40626618 entropy T*S EENTRO = -0.00081213 eigenvalues EBANDS = -2519.47605470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18051437 eV energy without entropy = -416.17970224 energy(sigma->0) = -416.18024366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.2096728E+00 (-0.8176217E-03) number of electron 674.0000010 magnetization 0.9252480 augmentation part 200.2237486 magnetization 0.9936723 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.173586 electrons x Angstroem Tr[quadrupol] -14346.800487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000882 eV added-field ion interaction 10.290587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86024E-01 rms(broyden)= 0.86023E-01 rms(prec ) = 0.97611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 21.7835 2.1810 2.1810 2.3545 2.3545 1.5731 1.5731 1.5048 1.1507 1.1507 0.8486 0.8486 0.7457 0.6597 0.6597 0.5894 0.5894 0.5460 0.5460 0.5238 0.1082 0.3743 0.2802 0.2802 0.3301 0.3030 0.2743 0.2546 0.2507 0.2322 0.2074 0.2001 0.1797 0.1696 0.1664 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94203283 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403820.99446044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52935756 PAW double counting = 61507.63934932 -59886.37801719 entropy T*S EENTRO = -0.00098818 eigenvalues EBANDS = -2530.73209294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39018718 eV energy without entropy = -416.38919900 energy(sigma->0) = -416.38985779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.1536972E+00 (-0.1557124E-02) number of electron 674.0000010 magnetization 0.6728158 augmentation part 200.2102087 magnetization 0.7665696 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.173741 electrons x Angstroem Tr[quadrupol] -14346.393201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000883 eV added-field ion interaction 11.336534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73104E-01 rms(broyden)= 0.73102E-01 rms(prec ) = 0.77558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 22.4327 2.5609 2.5609 2.1583 2.1583 1.7039 1.4458 1.4458 1.4097 0.9881 0.9881 0.7559 0.7559 0.6788 0.6788 0.5961 0.5961 0.6309 0.6309 0.4834 0.4834 0.1082 0.3557 0.2802 0.2802 0.3061 0.2902 0.2688 0.2526 0.2526 0.2321 0.2001 0.2074 0.1797 0.1663 0.1696 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.98797839 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403809.30040870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37641842 PAW double counting = 61511.09243325 -59889.64123354 entropy T*S EENTRO = -0.00145594 eigenvalues EBANDS = -2543.66224813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54388440 eV energy without entropy = -416.54242847 energy(sigma->0) = -416.54339909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12417 total energy-change (2. order) : 0.2272622E-02 (-0.1594067E-02) number of electron 674.0000010 magnetization 0.6228955 augmentation part 200.1985270 magnetization 0.7387055 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.167025 electrons x Angstroem Tr[quadrupol] -14345.845946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction 10.399963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62548E-01 rms(broyden)= 0.62547E-01 rms(prec ) = 0.66833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 22.9000 2.4422 2.4422 2.1656 2.1656 2.2905 1.4064 1.4064 1.4068 1.0385 1.0385 0.8538 0.7481 0.7481 0.6417 0.6417 0.6587 0.5922 0.5922 0.5108 0.5108 0.1082 0.3530 0.3530 0.2802 0.2802 0.3028 0.2866 0.2590 0.2516 0.2516 0.2321 0.2001 0.2074 0.1797 0.1696 0.1667 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.05147415 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403795.40133657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37778279 PAW double counting = 61512.52902407 -59890.87268889 entropy T*S EENTRO = -0.00145177 eigenvalues EBANDS = -2556.82904741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54161178 eV energy without entropy = -416.54016001 energy(sigma->0) = -416.54112786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.8785375E-01 (-0.4859239E-03) number of electron 674.0000010 magnetization 0.6332570 augmentation part 200.2009761 magnetization 0.7249920 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.167187 electrons x Angstroem Tr[quadrupol] -14345.607348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000818 eV added-field ion interaction 9.911214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52744E-01 rms(broyden)= 0.52743E-01 rms(prec ) = 0.54773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 23.1085 2.9246 2.1785 2.1785 2.2851 2.2851 1.6243 1.4290 1.4290 1.0722 1.0722 0.7934 0.7934 0.8407 0.6434 0.6434 0.6592 0.5798 0.5798 0.5582 0.5582 0.4552 0.1082 0.3641 0.2802 0.2802 0.3251 0.3031 0.2770 0.2321 0.2540 0.2540 0.2478 0.2001 0.2074 0.1797 0.1696 0.1665 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56272344 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403788.29238512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27899366 PAW double counting = 61508.72002495 -59886.97607456 entropy T*S EENTRO = -0.00109913 eigenvalues EBANDS = -2563.52628062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62946553 eV energy without entropy = -416.62836640 energy(sigma->0) = -416.62909915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.5242850E-01 (-0.4754879E-03) number of electron 674.0000010 magnetization 0.5247508 augmentation part 200.2064785 magnetization 0.5825299 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.166492 electrons x Angstroem Tr[quadrupol] -14345.341249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction 9.870002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51687E-01 rms(broyden)= 0.51686E-01 rms(prec ) = 0.56190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 23.2004 3.7390 2.1873 2.1873 2.1597 2.1597 1.8666 1.4857 1.4857 1.1305 1.1305 0.8210 0.8210 0.7535 0.7535 0.6582 0.6582 0.6819 0.5847 0.5847 0.5144 0.5144 0.1082 0.3702 0.3702 0.2802 0.2802 0.3068 0.3009 0.2749 0.2001 0.2074 0.2321 0.2549 0.2505 0.2455 0.1797 0.1696 0.1666 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52151830 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403779.70333868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20749191 PAW double counting = 61508.37528601 -59886.59828235 entropy T*S EENTRO = -0.00097529 eigenvalues EBANDS = -2572.08822578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68189403 eV energy without entropy = -416.68091874 energy(sigma->0) = -416.68156893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12419 total energy-change (2. order) :-0.2454635E-01 (-0.1011542E-02) number of electron 674.0000010 magnetization -0.0028884 augmentation part 200.2106098 magnetization 0.0263578 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.150779 electrons x Angstroem Tr[quadrupol] -14344.807585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction 8.038793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37208E-01 rms(broyden)= 0.37207E-01 rms(prec ) = 0.40946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 23.5168 4.6623 2.1920 2.1920 2.1873 2.1873 1.9096 1.4723 1.4723 1.1689 1.1689 1.0026 1.0026 0.8022 0.8022 0.7442 0.6696 0.6696 0.5807 0.5807 0.5590 0.4993 0.4993 0.1082 0.3637 0.3493 0.2802 0.2802 0.3034 0.2987 0.2001 0.2074 0.2724 0.2321 0.2531 0.2531 0.2435 0.1797 0.1696 0.1666 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.69045474 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403765.57008192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15511257 PAW double counting = 61512.35078445 -59890.53832603 entropy T*S EENTRO = -0.00085352 eigenvalues EBANDS = -2584.39816251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70644038 eV energy without entropy = -416.70558686 energy(sigma->0) = -416.70615587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.1948622E+00 (-0.8012166E-03) number of electron 674.0000010 magnetization -0.3375297 augmentation part 200.2149104 magnetization -0.2629618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.133842 electrons x Angstroem Tr[quadrupol] -14344.420443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction 6.736449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32399E-01 rms(broyden)= 0.32399E-01 rms(prec ) = 0.39299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 23.7735 6.0351 2.1911 2.1911 2.2404 2.2404 2.0431 1.5627 1.4553 1.4553 1.0235 1.0235 0.9868 0.7962 0.7962 0.7917 0.6644 0.6644 0.5815 0.5815 0.5863 0.4827 0.4827 0.4832 0.1082 0.3583 0.3583 0.2802 0.2802 0.3009 0.2979 0.2001 0.2074 0.2712 0.2321 0.2534 0.2534 0.2431 0.1797 0.1696 0.1666 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38825238 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403754.60082680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94000490 PAW double counting = 61507.73707188 -59885.86539539 entropy T*S EENTRO = -0.00044821 eigenvalues EBANDS = -2594.10459316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90130254 eV energy without entropy = -416.90085433 energy(sigma->0) = -416.90115314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.9100428E-01 (-0.3251884E-03) number of electron 674.0000010 magnetization -0.3531802 augmentation part 200.2162667 magnetization -0.2437260 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.123544 electrons x Angstroem Tr[quadrupol] -14344.244527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 5.849522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35978E-01 rms(broyden)= 0.35978E-01 rms(prec ) = 0.38747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 23.8855 7.9826 2.1898 2.1898 2.2457 2.2457 2.2298 1.4713 1.4713 1.3640 1.3640 1.0237 1.0237 0.8122 0.8122 0.6623 0.6623 0.6906 0.6906 0.5844 0.5844 0.6326 0.5029 0.5029 0.1082 0.3687 0.3687 0.2802 0.2802 0.3232 0.2985 0.2985 0.2001 0.2074 0.2713 0.2321 0.2533 0.2533 0.2431 0.1797 0.1696 0.1666 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50140303 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403749.93007616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83936955 PAW double counting = 61506.49186701 -59884.61273034 entropy T*S EENTRO = -0.00014074 eigenvalues EBANDS = -2597.88663102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99230682 eV energy without entropy = -416.99216608 energy(sigma->0) = -416.99225991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10947 total energy-change (2. order) :-0.9563330E-01 (-0.1512665E-03) number of electron 674.0000010 magnetization -0.3723056 augmentation part 200.2146733 magnetization -0.2645781 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.114988 electrons x Angstroem Tr[quadrupol] -14344.155084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 5.101343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25285E-01 rms(broyden)= 0.25285E-01 rms(prec ) = 0.27341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 23.9949 9.1519 2.1843 2.1843 2.3951 2.3951 2.1888 1.4761 1.4761 1.4583 1.4583 1.0421 1.0421 0.8227 0.8227 0.7478 0.7478 0.6676 0.6676 0.5829 0.5829 0.6305 0.5176 0.5176 0.4660 0.1082 0.3745 0.3573 0.2802 0.2802 0.3159 0.3019 0.2930 0.2001 0.2074 0.2704 0.2321 0.2534 0.2534 0.2430 0.1797 0.1696 0.1666 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75328323 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403748.28482156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73918358 PAW double counting = 61513.16560725 -59891.34341504 entropy T*S EENTRO = -0.00037875 eigenvalues EBANDS = -2598.72203068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08794012 eV energy without entropy = -417.08756137 energy(sigma->0) = -417.08781387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.4587188E-01 (-0.4967249E-04) number of electron 674.0000010 magnetization -0.3239327 augmentation part 200.2153737 magnetization -0.2151386 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.108368 electrons x Angstroem Tr[quadrupol] -14344.131480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction 4.484323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20535E-01 rms(broyden)= 0.20535E-01 rms(prec ) = 0.22120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 23.8793 9.5340 2.6494 2.0206 2.0206 1.8772 1.8772 1.6567 1.6567 0.7919 0.7919 0.8939 0.8939 0.6928 0.6928 0.5861 0.5861 0.5733 0.5733 0.5588 0.4104 0.4104 0.1389 0.3526 0.3526 0.1802 0.1696 0.1670 0.1659 0.1996 0.2073 0.3036 0.3036 0.2993 0.2993 0.2320 0.2430 0.2542 0.2523 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13630673 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403748.28226071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69145460 PAW double counting = 61514.90393334 -59893.12912828 entropy T*S EENTRO = -0.00058745 eigenvalues EBANDS = -2598.05816208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13381200 eV energy without entropy = -417.13322455 energy(sigma->0) = -417.13361618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.1587981E-01 (-0.2686955E-04) number of electron 674.0000010 magnetization -0.2442466 augmentation part 200.2156591 magnetization -0.1533424 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.101347 electrons x Angstroem Tr[quadrupol] -14344.148886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 3.891390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15586E-01 rms(broyden)= 0.15586E-01 rms(prec ) = 0.15930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 23.6770 10.4281 2.6909 1.9895 1.9895 1.9871 1.9871 1.6985 1.6985 0.9718 0.9718 0.7916 0.7916 0.7982 0.7982 0.6053 0.6053 0.6131 0.6131 0.5361 0.4609 0.4609 0.3721 0.3721 0.1499 0.1810 0.1673 0.1659 0.1696 0.1987 0.2072 0.3117 0.3117 0.3134 0.3019 0.2319 0.2430 0.2521 0.2544 0.2722 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54341707 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403749.42295237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67809452 PAW double counting = 61514.27981849 -59892.52930554 entropy T*S EENTRO = -0.00071654 eigenvalues EBANDS = -2596.30267929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14969181 eV energy without entropy = -417.14897527 energy(sigma->0) = -417.14945296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.7504661E-02 (-0.1642469E-04) number of electron 674.0000010 magnetization -0.1283836 augmentation part 200.2145810 magnetization -0.0590942 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.095044 electrons x Angstroem Tr[quadrupol] -14344.156721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction 3.365789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11882E-01 rms(broyden)= 0.11882E-01 rms(prec ) = 0.12368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 23.3913 11.2775 2.7451 2.0150 2.0150 2.0994 2.0994 1.7271 1.7271 1.1827 1.0034 1.0034 0.7950 0.7950 0.6002 0.6002 0.6689 0.6689 0.6327 0.5321 0.5321 0.4068 0.3872 0.3872 0.3551 0.1493 0.3117 0.3117 0.3114 0.3013 0.1813 0.1696 0.1671 0.1659 0.1986 0.2072 0.2322 0.2714 0.2429 0.2521 0.2541 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01785232 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403750.46487095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67710169 PAW double counting = 61513.50120954 -59891.75612087 entropy T*S EENTRO = -0.00086224 eigenvalues EBANDS = -2594.73613782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15719647 eV energy without entropy = -417.15633423 energy(sigma->0) = -417.15690906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.3384209E-02 (-0.1516623E-04) number of electron 674.0000010 magnetization -0.0883310 augmentation part 200.2134333 magnetization -0.0488181 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089355 electrons x Angstroem Tr[quadrupol] -14344.179484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 3.164339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68404E-02 rms(broyden)= 0.68402E-02 rms(prec ) = 0.76544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 23.2091 11.8243 2.0328 2.0328 2.7314 2.2798 2.2798 1.7437 1.7437 1.5014 1.0054 1.0054 0.7947 0.7947 0.5938 0.5938 0.6774 0.6774 0.5981 0.5806 0.5806 0.4378 0.4378 0.3814 0.3615 0.1496 0.1813 0.1696 0.1659 0.1671 0.3304 0.3114 0.3114 0.3026 0.2951 0.1994 0.2072 0.2712 0.2320 0.2545 0.2522 0.2430 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81643281 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403751.63620475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68087423 PAW double counting = 61512.44907093 -59890.70519037 entropy T*S EENTRO = -0.00096919 eigenvalues EBANDS = -2593.36922619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16058068 eV energy without entropy = -417.15961149 energy(sigma->0) = -417.16025762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.1617141E-02 (-0.5061458E-05) number of electron 674.0000010 magnetization -0.0701392 augmentation part 200.2134155 magnetization -0.0426255 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.085684 electrons x Angstroem Tr[quadrupol] -14344.181590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 2.778704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52378E-02 rms(broyden)= 0.52376E-02 rms(prec ) = 0.62252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 23.1511 12.0489 2.0314 2.0314 2.6535 2.3369 2.3369 1.7698 1.7698 1.6038 1.0478 1.0478 0.7943 0.7943 0.7233 0.7233 0.5927 0.5927 0.6061 0.5879 0.5879 0.4555 0.4555 0.4173 0.1493 0.3709 0.3709 0.1813 0.1696 0.1671 0.1659 0.1993 0.2072 0.3148 0.3148 0.3130 0.3016 0.2871 0.2716 0.2320 0.2539 0.2527 0.2431 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43081666 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403752.25811090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68216068 PAW double counting = 61511.63708912 -59889.89866579 entropy T*S EENTRO = -0.00099974 eigenvalues EBANDS = -2592.35911970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16219782 eV energy without entropy = -417.16119808 energy(sigma->0) = -417.16186457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7656 total energy-change (2. order) :-0.1352634E-02 (-0.2968767E-05) number of electron 674.0000010 magnetization -0.0090373 augmentation part 200.2137770 magnetization 0.0117195 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.082825 electrons x Angstroem Tr[quadrupol] -14344.182613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 2.438850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40868E-02 rms(broyden)= 0.40866E-02 rms(prec ) = 0.46677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 18.8528 12.2231 2.6227 2.2656 2.2656 1.5451 1.5451 1.7811 1.0972 1.0972 0.8342 0.8342 0.8312 0.6417 0.6417 0.6781 0.6781 0.6265 0.5180 0.4322 0.4322 0.1268 0.3943 0.3720 0.3617 0.1790 0.1695 0.1660 0.1665 0.3270 0.2086 0.3073 0.2302 0.2915 0.2756 0.2810 0.2612 0.2528 0.2454 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09097690 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403752.78137232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68257814 PAW double counting = 61511.04954428 -59889.31896674 entropy T*S EENTRO = -0.00100803 eigenvalues EBANDS = -2591.48993453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16355045 eV energy without entropy = -417.16254243 energy(sigma->0) = -417.16321444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7434 total energy-change (2. order) : 0.7803897E-04 (-0.2993607E-05) number of electron 674.0000010 magnetization -0.0280752 augmentation part 200.2135848 magnetization -0.0208754 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.080605 electrons x Angstroem Tr[quadrupol] -14344.185864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.132995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21632E-02 rms(broyden)= 0.21628E-02 rms(prec ) = 0.25953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 18.7614 12.2937 2.5980 2.3792 2.3792 1.6341 1.6341 1.7738 1.2850 1.0677 0.8247 0.8247 0.8432 0.6421 0.6421 0.6832 0.6832 0.6337 0.5068 0.4502 0.4292 0.4292 0.1266 0.3767 0.3767 0.1695 0.1660 0.1660 0.1789 0.3492 0.3271 0.2084 0.2295 0.3016 0.2430 0.2453 0.2530 0.2617 0.2894 0.2756 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78513166 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403753.44646666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68618233 PAW double counting = 61511.17522937 -59889.44550801 entropy T*S EENTRO = -0.00100942 eigenvalues EBANDS = -2590.52166354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16347241 eV energy without entropy = -417.16246299 energy(sigma->0) = -417.16313594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6729 total energy-change (2. order) :-0.7228209E-03 (-0.1085160E-05) number of electron 674.0000010 magnetization -0.0030813 augmentation part 200.2135089 magnetization 0.0071824 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.079250 electrons x Angstroem Tr[quadrupol] -14344.181208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 1.860688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18074E-02 rms(broyden)= 0.18070E-02 rms(prec ) = 0.20655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 19.0288 12.4121 2.9647 2.6265 2.1647 1.7865 1.4579 1.4579 1.3033 1.3033 1.1702 0.7727 0.7727 0.8141 0.8141 0.6356 0.6356 0.6021 0.5579 0.5579 0.4289 0.4289 0.1266 0.3903 0.3712 0.3712 0.1694 0.1661 0.1661 0.1785 0.2059 0.3274 0.3159 0.2214 0.2969 0.2430 0.2452 0.2530 0.2590 0.2851 0.2758 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51283185 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403753.79291952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68670088 PAW double counting = 61510.81748109 -59889.08867171 entropy T*S EENTRO = -0.00100701 eigenvalues EBANDS = -2589.90324266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16419524 eV energy without entropy = -417.16318823 energy(sigma->0) = -417.16385957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6782 total energy-change (2. order) :-0.3228251E-03 (-0.1001017E-05) number of electron 674.0000010 magnetization 0.0005553 augmentation part 200.2132173 magnetization 0.0040527 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.077636 electrons x Angstroem Tr[quadrupol] -14344.171195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 1.359514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97899E-03 rms(broyden)= 0.97833E-03 rms(prec ) = 0.10465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 19.1955 12.4186 3.2028 2.6385 2.1706 1.8126 1.4128 1.4128 1.4905 1.4905 1.1282 0.8618 0.8618 0.7769 0.7769 0.6364 0.6364 0.5916 0.5916 0.5472 0.5011 0.4187 0.4187 0.1268 0.3764 0.3764 0.3584 0.1696 0.1660 0.1660 0.1781 0.3271 0.2040 0.2203 0.3090 0.2958 0.2839 0.2758 0.2430 0.2453 0.2619 0.2538 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01166461 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403754.42834687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68908581 PAW double counting = 61510.71339006 -59888.98566990 entropy T*S EENTRO = -0.00101825 eigenvalues EBANDS = -2588.76825538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16451806 eV energy without entropy = -417.16349981 energy(sigma->0) = -417.16417864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6034 total energy-change (2. order) :-0.2141111E-03 (-0.3677101E-06) number of electron 674.0000010 magnetization -0.0107150 augmentation part 200.2130980 magnetization -0.0087273 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.077086 electrons x Angstroem Tr[quadrupol] -14344.141646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 0.659887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67148E-03 rms(broyden)= 0.67059E-03 rms(prec ) = 0.72517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 18.7628 12.3968 3.4554 2.7129 2.2793 1.8462 1.6498 1.6498 1.4105 1.4105 1.0558 1.0558 0.8781 0.7823 0.7823 0.6427 0.6427 0.6337 0.6337 0.5777 0.5324 0.4183 0.4183 0.1266 0.3887 0.3701 0.3701 0.1660 0.1660 0.1695 0.1781 0.3280 0.3280 0.2040 0.2205 0.2999 0.2921 0.2765 0.2787 0.2620 0.2430 0.2452 0.2548 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31203987 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403754.72019573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69006094 PAW double counting = 61510.65427093 -59888.92683135 entropy T*S EENTRO = -0.00101680 eigenvalues EBANDS = -2587.77769188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16473217 eV energy without entropy = -417.16371537 energy(sigma->0) = -417.16439324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6258 total energy-change (2. order) :-0.3378620E-03 (-0.3440728E-06) number of electron 674.0000010 magnetization -0.0124116 augmentation part 200.2131638 magnetization -0.0084144 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.074963 electrons x Angstroem Tr[quadrupol] -14344.289726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.549332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18386E-02 rms(broyden)= 0.18383E-02 rms(prec ) = 0.25636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 11.3581 11.3581 3.4626 2.3998 2.3998 1.5217 1.5217 1.9010 1.6884 1.0327 1.0327 0.8662 0.6992 0.6992 0.6230 0.6230 0.6548 0.6548 0.0542 0.5121 0.5121 0.4530 0.3888 0.3888 0.1773 0.1695 0.1659 0.1659 0.2119 0.3414 0.3414 0.3341 0.3122 0.2941 0.2797 0.2679 0.2532 0.2495 0.2402 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20149485 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403754.88397961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69024924 PAW double counting = 61510.55606298 -59888.82880693 entropy T*S EENTRO = -0.00101847 eigenvalues EBANDS = -2590.50370394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16507003 eV energy without entropy = -417.16405156 energy(sigma->0) = -417.16473054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.1935623E-03 (-0.1343011E-06) number of electron 674.0000010 magnetization -0.0123033 augmentation part 200.2131841 magnetization -0.0082760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.073568 electrons x Angstroem Tr[quadrupol] -14344.357675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 4.800263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19396E-02 rms(broyden)= 0.19393E-02 rms(prec ) = 0.27621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 11.2673 11.2673 3.6924 2.4295 2.4295 2.0431 1.5409 1.5409 1.7538 1.0133 1.0133 0.7716 0.7716 0.8689 0.5940 0.5940 0.6483 0.6483 0.6412 0.0491 0.5058 0.4541 0.3748 0.3748 0.3644 0.3644 0.1772 0.1694 0.1659 0.1659 0.2097 0.3294 0.3153 0.2990 0.2840 0.2779 0.2674 0.2531 0.2492 0.2402 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.45243168 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403754.99076325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69044056 PAW double counting = 61510.52594556 -59888.79910445 entropy T*S EENTRO = -0.00101893 eigenvalues EBANDS = -2591.64782661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16526360 eV energy without entropy = -417.16424466 energy(sigma->0) = -417.16492395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3152 total energy-change (2. order) :-0.1024150E-03 (-0.4592172E-07) number of electron 674.0000010 magnetization -0.0032149 augmentation part 200.2131598 magnetization 0.0006206 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.073230 electrons x Angstroem Tr[quadrupol] -14344.381593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 5.215194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14681E-02 rms(broyden)= 0.14677E-02 rms(prec ) = 0.20342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 11.7238 11.7238 4.0870 2.5848 2.5848 2.1591 1.7743 1.3166 1.3166 1.2714 0.9975 0.9975 0.8709 0.7272 0.7272 0.6131 0.6131 0.6614 0.6614 0.0556 0.4988 0.4988 0.4550 0.3669 0.3669 0.3673 0.3673 0.1770 0.1693 0.1659 0.1659 0.2100 0.3294 0.3149 0.2985 0.2400 0.2429 0.2483 0.2527 0.2807 0.2674 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.86736440 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.05910531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69058634 PAW double counting = 61510.50164407 -59888.77490108 entropy T*S EENTRO = -0.00102058 eigenvalues EBANDS = -2591.99456569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16536601 eV energy without entropy = -417.16434543 energy(sigma->0) = -417.16502582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5924 total energy-change (2. order) :-0.2518378E-03 (-0.2994718E-06) number of electron 674.0000010 magnetization -0.0014479 augmentation part 200.2131618 magnetization 0.0002336 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.073692 electrons x Angstroem Tr[quadrupol] -14344.384967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 5.248083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10883E-02 rms(broyden)= 0.10876E-02 rms(prec ) = 0.15093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 11.8312 11.8312 4.1969 2.6229 2.6229 2.1648 1.3984 1.3984 1.7345 1.5294 0.9766 0.9766 0.8684 0.7031 0.7031 0.6157 0.6157 0.7218 0.6168 0.6168 0.0207 0.5371 0.4598 0.3755 0.3755 0.3715 0.3653 0.1772 0.1692 0.1659 0.1659 0.2061 0.3292 0.3182 0.3009 0.2408 0.2447 0.2460 0.2531 0.2723 0.2723 0.2805 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90025080 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.20493304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69096558 PAW double counting = 61510.57932990 -59888.85291517 entropy T*S EENTRO = -0.00101380 eigenvalues EBANDS = -2591.88193398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16561785 eV energy without entropy = -417.16460405 energy(sigma->0) = -417.16527992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4327 total energy-change (2. order) :-0.1548043E-03 (-0.1160049E-06) number of electron 674.0000010 magnetization -0.0027913 augmentation part 200.2132153 magnetization -0.0016656 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.074016 electrons x Angstroem Tr[quadrupol] -14344.373128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 5.050359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15971E-02 rms(broyden)= 0.15968E-02 rms(prec ) = 0.23208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 11.9861 11.9861 4.2218 2.6516 2.6516 2.1383 1.4065 1.4065 1.6947 1.6947 0.9771 0.9771 0.7384 0.7384 0.8864 0.8142 0.6043 0.6043 0.6446 0.6446 0.0229 0.5722 0.4627 0.4627 0.3919 0.1774 0.1693 0.1659 0.1659 0.3720 0.2060 0.3426 0.3426 0.3291 0.3188 0.2903 0.2831 0.2751 0.2667 0.2667 0.2390 0.2524 0.2467 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70252551 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24794848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69099861 PAW double counting = 61510.57503433 -59888.84851877 entropy T*S EENTRO = -0.00100943 eigenvalues EBANDS = -2591.64148628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16577265 eV energy without entropy = -417.16476323 energy(sigma->0) = -417.16543618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9003327E-04 (-0.2468196E-07) number of electron 674.0000010 magnetization -0.0030824 augmentation part 200.2132435 magnetization -0.0017404 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.074057 electrons x Angstroem Tr[quadrupol] -14344.359685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 4.832211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11108E-02 rms(broyden)= 0.11103E-02 rms(prec ) = 0.16027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 12.1151 5.1807 5.1807 2.6832 2.2451 2.0016 1.7048 1.7048 0.7914 0.7914 0.9116 0.9116 0.9002 0.7005 0.7005 0.8263 0.6820 0.6820 0.0149 0.6072 0.4716 0.4716 0.4720 0.3736 0.3736 0.1702 0.1660 0.1658 0.3371 0.2152 0.3228 0.3001 0.2974 0.2821 0.2695 0.2549 0.2540 0.2498 0.2453 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48437773 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24554482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69086269 PAW double counting = 61510.55009902 -59888.82348917 entropy T*S EENTRO = -0.00100949 eigenvalues EBANDS = -2591.42579049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16586269 eV energy without entropy = -417.16485320 energy(sigma->0) = -417.16552619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3092 total energy-change (2. order) :-0.1005517E-03 (-0.3925332E-07) number of electron 674.0000010 magnetization -0.0051738 augmentation part 200.2131886 magnetization -0.0038582 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.074086 electrons x Angstroem Tr[quadrupol] -14344.345877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 4.613014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46469E-03 rms(broyden)= 0.46340E-03 rms(prec ) = 0.61622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 12.1078 5.5973 5.5973 2.9574 2.2460 2.0636 1.6978 1.6978 0.7980 0.7980 0.9071 0.9071 0.8783 0.8783 0.6952 0.6952 0.7226 0.7226 0.5990 0.5990 0.0146 0.4677 0.4677 0.4067 0.3745 0.1703 0.1658 0.1658 0.2019 0.3487 0.3317 0.3228 0.2993 0.2993 0.2815 0.2676 0.2544 0.2525 0.2498 0.2452 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26518063 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24998333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69085143 PAW double counting = 61510.53945337 -59888.81268614 entropy T*S EENTRO = -0.00101318 eigenvalues EBANDS = -2591.20239787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16596324 eV energy without entropy = -417.16495006 energy(sigma->0) = -417.16562551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.1244606E-03 (-0.5309243E-07) number of electron 674.0000010 magnetization -0.0032461 augmentation part 200.2131943 magnetization -0.0015428 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.074396 electrons x Angstroem Tr[quadrupol] -14344.321078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 4.188409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59992E-03 rms(broyden)= 0.59895E-03 rms(prec ) = 0.81122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 12.1148 5.8682 5.8682 3.1839 2.2267 2.0756 1.7914 1.7914 1.1550 0.8025 0.8025 0.8831 0.8831 0.6841 0.6841 0.8715 0.7867 0.7867 0.6315 0.6315 0.0160 0.4660 0.4660 0.4460 0.1704 0.1658 0.1658 0.3779 0.1975 0.3623 0.3337 0.3245 0.3028 0.3028 0.2939 0.2362 0.2545 0.2430 0.2459 0.2492 0.2702 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.84057440 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.26117689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69078627 PAW double counting = 61510.53669463 -59888.80988940 entropy T*S EENTRO = -0.00101098 eigenvalues EBANDS = -2590.76669758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16608770 eV energy without entropy = -417.16507672 energy(sigma->0) = -417.16575071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.6981474E-04 (-0.4868286E-07) number of electron 674.0000010 magnetization -0.0043564 augmentation part 200.2131494 magnetization -0.0032099 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.074530 electrons x Angstroem Tr[quadrupol] -14344.307473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 3.973572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30161E-03 rms(broyden)= 0.29969E-03 rms(prec ) = 0.38170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 12.2782 6.4676 6.4676 3.1648 2.3694 2.1109 1.7564 1.7564 1.3405 0.7689 0.7689 0.8922 0.8922 0.7342 0.7342 0.8659 0.8659 0.6979 0.6979 0.6179 0.0159 0.5129 0.4604 0.4604 0.4037 0.3698 0.1704 0.1659 0.1659 0.1900 0.1978 0.3503 0.3309 0.3238 0.3057 0.2916 0.2824 0.2708 0.2708 0.2547 0.2485 0.2443 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62573622 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.26675503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69079613 PAW double counting = 61510.55804108 -59888.83116317 entropy T*S EENTRO = -0.00101186 eigenvalues EBANDS = -2590.54643273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16615751 eV energy without entropy = -417.16514565 energy(sigma->0) = -417.16582023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2825 total energy-change (2. order) :-0.5134966E-04 (-0.2242829E-07) number of electron 674.0000010 magnetization -0.0039014 augmentation part 200.2131384 magnetization -0.0026550 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.074647 electrons x Angstroem Tr[quadrupol] -14344.294574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 3.757074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22502E-03 rms(broyden)= 0.22244E-03 rms(prec ) = 0.22884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 12.3392 6.6683 6.6683 3.2093 2.3903 2.1187 1.7464 1.7464 1.3546 0.8483 0.8483 0.9520 0.8950 0.8950 0.8648 0.7554 0.7554 0.6291 0.6291 0.6721 0.5978 0.0161 0.4669 0.4669 0.4635 0.3901 0.1707 0.1659 0.1659 0.1902 0.1973 0.3565 0.3565 0.3343 0.3203 0.3056 0.2916 0.2783 0.2696 0.2612 0.2548 0.2468 0.2439 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40923831 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.26341805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69073848 PAW double counting = 61510.51798799 -59888.79112179 entropy T*S EENTRO = -0.00101366 eigenvalues EBANDS = -2590.33325199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16620886 eV energy without entropy = -417.16519520 energy(sigma->0) = -417.16587098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2530 total energy-change (2. order) :-0.2668997E-04 (-0.1242134E-07) number of electron 674.0000010 magnetization -0.0027014 augmentation part 200.2131417 magnetization -0.0016105 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.074820 electrons x Angstroem Tr[quadrupol] -14344.282292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.542561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25249E-03 rms(broyden)= 0.25020E-03 rms(prec ) = 0.30732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 11.6188 7.2115 5.1273 2.9704 2.3614 1.8713 1.5851 1.4828 1.4828 1.1241 0.9184 0.7986 0.7986 0.8480 0.0159 0.5069 0.5069 0.7093 0.6888 0.6272 0.5671 0.3970 0.3450 0.3450 0.1663 0.1658 0.1809 0.3626 0.3412 0.3412 0.2130 0.3089 0.3089 0.2920 0.2805 0.2676 0.2648 0.2427 0.2526 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19472412 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.25804213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69069838 PAW double counting = 61510.51260891 -59888.78574669 entropy T*S EENTRO = -0.00101303 eigenvalues EBANDS = -2590.12409697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16623555 eV energy without entropy = -417.16522252 energy(sigma->0) = -417.16589788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2723 total energy-change (2. order) :-0.1885368E-04 (-0.1746876E-07) number of electron 674.0000010 magnetization -0.0008847 augmentation part 200.2131398 magnetization -0.0001802 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074966 electrons x Angstroem Tr[quadrupol] -14344.269642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.325812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17869E-03 rms(broyden)= 0.17544E-03 rms(prec ) = 0.23045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 11.6245 6.9274 5.7116 3.0133 2.3065 2.0245 1.6227 1.6227 1.4381 1.1829 0.9169 0.8195 0.8195 0.8194 0.8194 0.0161 0.6677 0.6677 0.5087 0.5087 0.5613 0.4205 0.3639 0.3639 0.1663 0.1657 0.1821 0.3637 0.2067 0.3421 0.3353 0.3081 0.3081 0.2927 0.2361 0.2798 0.2705 0.2625 0.2625 0.2481 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97797508 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24502170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69063482 PAW double counting = 61510.52678810 -59888.80002707 entropy T*S EENTRO = -0.00101402 eigenvalues EBANDS = -2589.92022146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16625441 eV energy without entropy = -417.16524038 energy(sigma->0) = -417.16591640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.1249087E-04 (-0.2103109E-07) number of electron 674.0000010 magnetization -0.0005952 augmentation part 200.2131256 magnetization -0.0003461 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.075018 electrons x Angstroem Tr[quadrupol] -14344.246026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 2.880443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66081E-04 rms(broyden)= 0.56686E-04 rms(prec ) = 0.61881E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 11.6451 7.0136 6.1209 2.9197 2.3836 2.1638 1.6879 1.5746 1.5746 1.3612 0.8143 0.8143 0.9142 0.8314 0.8314 0.0155 0.5007 0.5007 0.6737 0.6737 0.6034 0.5305 0.4168 0.3543 0.3543 0.1661 0.1658 0.1790 0.1891 0.3516 0.3516 0.3357 0.2125 0.3067 0.3067 0.2916 0.2806 0.2646 0.2646 0.2434 0.2531 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53260540 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24919511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69065468 PAW double counting = 61510.53112320 -59888.80435070 entropy T*S EENTRO = -0.00101438 eigenvalues EBANDS = -2589.47072184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16626690 eV energy without entropy = -417.16525252 energy(sigma->0) = -417.16592877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2603 total energy-change (2. order) :-0.1148661E-04 (-0.1597481E-07) number of electron 674.0000010 magnetization -0.0011294 augmentation part 200.2131243 magnetization -0.0009955 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.075148 electrons x Angstroem Tr[quadrupol] -14344.154487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.091729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11712E-03 rms(broyden)= 0.11209E-03 rms(prec ) = 0.15826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 11.6743 7.7224 6.0147 2.7948 2.7948 2.0288 2.0288 1.6087 1.6087 1.3161 0.8338 0.8338 0.9178 0.8401 0.8401 0.7501 0.5165 0.5165 0.6696 0.6002 0.6002 0.0148 0.4089 0.3570 0.3570 0.3676 0.3676 0.1795 0.1795 0.1661 0.1658 0.3407 0.3407 0.2127 0.3119 0.3036 0.2844 0.2844 0.2646 0.2646 0.2437 0.2530 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74389103 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24961403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69064027 PAW double counting = 61510.52716309 -59888.80042846 entropy T*S EENTRO = -0.00101449 eigenvalues EBANDS = -2587.68154764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16627838 eV energy without entropy = -417.16526389 energy(sigma->0) = -417.16594022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.8696035E-05 (-0.1453290E-07) number of electron 674.0000010 magnetization -0.0011294 augmentation part 200.2131243 magnetization -0.0009955 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.075092 electrons x Angstroem Tr[quadrupol] -14344.131228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 0.642818 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29498004 Ewald energy TEWEN = 353892.65399854 -Hartree energ DENC = -403755.24036881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69058749 PAW double counting = 61510.52119779 -59888.79448676 entropy T*S EENTRO = -0.00101488 eigenvalues EBANDS = -2587.24181379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16628708 eV energy without entropy = -417.16527220 energy(sigma->0) = -417.16594879 -------------------------------------------------------------------------------------------------------- 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 -73.9450 2 -73.9367 3 -73.9383 4 -73.9485 5 -73.9440 6 -73.9477 7 -73.9423 8 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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) -37.72111 E6 (eV) : -19.9456 E8 (eV) : -17.7755 % 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 389345.27717388836.50702************ -333.91438 -210.90561 -39.36880 Hartree399580.51158399187.04674************ -233.95596 -177.94965 16.17381 E(xc) -2990.99602 -2991.32412 -3009.33072 -0.40019 -0.14565 -0.29302 Local ************************807149.69541 546.42203 388.59077 12.81496 n-local 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-.166E+02 -.251E-04 -.485E-04 0.827E-03 ----------------------------------------------------------------------------------------------- -.722E+02 -.284E+02 0.192E+02 0.171E-12 0.284E-13 -.164E-10 0.722E+02 0.284E+02 -.190E+02 0.121E-03 -.219E-03 -.198E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00166 6.36563 0.01969 0.000556 -0.001937 -0.005372 9.61861 8.76668 0.01706 -0.001679 0.001202 -0.002913 8.23214 6.36660 0.01894 0.001362 -0.001134 -0.005162 6.84441 8.76694 0.02685 0.003855 -0.000858 -0.002096 12.38691 3.96442 0.02080 0.000895 -0.000714 -0.003519 11.00358 1.56242 0.03081 0.000914 0.001011 -0.003261 9.61760 3.96438 0.02199 0.001093 -0.000112 -0.004640 2.68818 1.56532 0.01908 0.001880 -0.004691 -0.009548 15.16023 8.76633 0.03255 0.003459 0.000431 0.000196 13.77214 6.36732 0.01696 0.002888 -0.001126 -0.001282 12.38716 8.76617 0.02418 0.002365 0.000172 0.000274 5.45908 6.36616 0.01629 0.003819 0.000938 -0.002392 8.23075 1.56285 0.02664 0.002612 0.001081 -0.002683 6.84653 3.96393 0.02057 0.003344 0.000032 -0.005543 5.45983 1.56306 0.02446 0.000052 -0.002093 -0.011261 4.07320 3.96420 0.01494 0.000912 0.000390 -0.008373 12.38743 7.16053 2.31679 -0.000336 -0.001092 -0.005383 11.00255 4.75704 2.31692 -0.007352 0.002926 0.007641 9.61708 7.16406 2.31399 -0.000641 -0.002090 -0.003566 13.77394 4.75981 2.30716 0.002933 -0.000309 -0.003898 11.00272 9.56063 2.32328 -0.002035 0.000912 -0.006511 4.07487 2.36030 2.31511 -0.003468 -0.001756 -0.008547 8.23357 9.56491 2.31435 -0.001876 -0.014479 0.013159 12.39238 2.35693 2.32145 -0.003514 -0.002480 -0.008291 8.23082 4.76065 2.31318 -0.002620 0.004128 0.004589 6.84338 7.16091 2.31567 0.001836 -0.004566 0.007623 5.45835 4.75934 2.30717 0.002957 0.002928 -0.001535 15.16064 7.15849 2.31802 0.004534 -0.000419 0.002546 9.61911 2.35534 2.32161 0.000147 0.004538 0.004530 13.77337 9.56002 2.32660 0.001748 0.000188 -0.000145 6.84480 2.35850 2.32023 -0.000634 0.000074 -0.011451 16.54704 9.55342 2.33572 0.002994 -0.002832 -0.002666 5.46025 3.15157 4.56888 0.000315 -0.002121 -0.021723 4.06938 5.55236 4.55549 -0.001922 -0.003139 -0.003340 2.68193 3.15160 4.57075 -0.011321 -0.002913 -0.017973 12.38302 5.54995 4.56670 -0.005358 0.001363 -0.010487 6.84611 0.75600 4.58493 0.002177 0.000481 -0.012662 11.00158 7.95574 4.57908 0.002996 -0.003621 -0.010900 4.07175 0.75674 4.57987 -0.004424 -0.006074 -0.010452 13.77295 7.96041 4.57702 -0.000626 0.001218 -0.006339 9.61778 5.55293 4.56931 -0.001817 -0.011711 0.002591 8.23902 3.15132 4.57168 0.001960 0.001387 0.000783 6.84448 5.55474 4.56289 -0.013802 -0.008084 -0.001714 11.00134 3.14792 4.58073 -0.013248 0.008788 0.002216 8.23045 7.96363 4.56815 -0.000657 -0.006627 -0.005411 1.29878 0.75277 4.58462 -0.004257 -0.006521 -0.008577 5.45859 7.94569 4.59611 -0.001950 -0.004663 0.003673 9.61779 0.75129 4.58987 0.001519 -0.000022 -0.010392 6.85051 3.93447 6.84710 -0.006804 -0.020728 -0.003076 5.45676 1.54435 6.88119 -0.004783 -0.014781 -0.016021 4.05316 3.93184 6.83426 -0.004007 -0.012556 -0.017807 8.22964 1.54754 6.88816 0.002214 -0.002668 0.006634 5.45227 6.33961 6.86314 -0.007241 -0.014168 0.028647 15.15253 8.75276 6.89084 -0.003263 -0.000048 -0.010054 13.75138 6.35668 6.84038 -0.009549 -0.007203 -0.010501 12.38268 8.75468 6.88373 -0.005174 -0.000137 -0.013478 2.67874 1.54260 6.88133 -0.003444 -0.007593 -0.019576 12.37556 3.94786 6.87428 -0.006580 -0.001875 -0.011851 10.99644 1.54864 6.88888 -0.000417 0.000736 -0.016936 9.61523 3.94859 6.88752 -0.018012 0.001903 0.081670 9.61366 8.75203 6.87681 0.004818 -0.000092 -0.003756 8.24069 6.35709 6.84550 0.008030 0.016876 -0.039259 6.84668 8.75188 6.88236 -0.009534 -0.004673 -0.001581 10.99844 6.35176 6.87483 -0.006410 -0.006956 0.001307 8.43182 3.40628 9.61271 0.136015 -0.794007 0.278642 8.24557 5.29152 8.90393 0.031547 0.055539 0.534476 5.52445 4.89004 9.62365 -0.079069 0.058477 0.045116 4.70670 6.19807 9.60019 -0.138043 0.005331 0.075997 7.61684 5.42871 9.69027 0.136377 0.165839 0.047921 4.74161 5.31098 9.19433 0.117292 0.176730 0.114574 8.50288 3.29552 10.60348 0.071549 0.137048 -0.789423 6.39310 4.40418 11.46350 0.245902 -0.106704 0.148193 7.80235 4.65267 11.17026 -0.423998 0.439706 -0.219671 ----------------------------------------------------------------------------------- total drift: -0.000257 -0.000029 -0.008162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8873983717 eV energy without entropy= -454.8863834874 energy(sigma->0) = -454.88706008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 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 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 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 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.273 7.200 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 7.806 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 7.794 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 7.203 7.791 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 7.802 61 0.376 0.215 7.202 7.793 62 0.379 0.222 7.213 7.814 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.202 7.793 65 1.134 0.619 0.343 2.097 66 1.114 0.635 0.318 2.067 67 1.148 0.641 0.346 2.135 68 1.175 0.625 0.352 2.152 69 0.151 0.632 0.000 0.783 70 0.148 0.639 0.000 0.786 71 0.151 0.632 0.000 0.783 72 0.154 0.626 0.000 0.780 73 0.522 0.671 0.098 1.291 -------------------------------------------------- tot 29.38 21.32 462.29 513.00 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): 6450.062 User time (sec): 5044.060 System time (sec): 1406.002 Elapsed time (sec): 6453.085 Maximum memory used (kb): 211848. Average memory used (kb): N/A Minor page faults: 296944 Major page faults: 9 Voluntary context switches: 3463