vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:48:23 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 17 2.80 21 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 29 2.77 20 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 0.995 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 38 2.77 19 2.77 23 2.77 37 2.77 31 2.77 30 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 24 2.77 27 2.77 31 2.77 21 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.77 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 14 2.79 7 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 25 2.77 27 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 25 2.77 31 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 48 2.77 21 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 47 2.77 29 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 42 2.78 51 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 2.77 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- 21 2.77 45 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.78 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 54 2.81 56 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 2.77 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 59 2.81 60 2.81 45 0.328 0.829 0.157- 26 2.76 19 2.76 46 2.77 23 2.77 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 2.77 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 2.76 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 49 2.77 61 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 2.77 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 2.77 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 2.77 59 2.77 56 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 2.77 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 2.76 59 2.77 52 2.77 64 2.77 62 2.77 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 2.33 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 45 2.79 53 2.79 43 2.79 49 2.79 63 0.162 0.911 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 0.584 0.353 0.331- 71 1.00 66 2.03 66 0.469 0.551 0.307- 69 1.02 65 2.03 62 2.33 67 0.243 0.509 0.331- 70 0.98 68 1.54 68 0.101 0.645 0.330- 70 0.98 67 1.54 69 0.403 0.565 0.333- 66 1.02 70 0.151 0.553 0.317- 68 0.98 67 0.98 71 0.594 0.344 0.365- 65 1.00 72 0.349 0.458 0.395- 73 0.461 0.486 0.384- 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) 0.660832340 0.662975090 0.000672230 0.411047060 0.913048760 0.000587150 0.410977490 0.663077730 0.000637770 0.160813730 0.913075410 0.000914350 0.910825180 0.412892610 0.000712800 0.911129490 0.162728780 0.001057120 0.661036720 0.412886920 0.000745770 0.160959130 0.163029870 0.000651970 0.910906740 0.913012120 0.001115010 0.910637600 0.663150020 0.000579970 0.660793250 0.912995950 0.000833760 0.160885740 0.663031490 0.000550900 0.661006050 0.162774810 0.000912480 0.411116320 0.412845080 0.000699940 0.411069370 0.162789270 0.000835680 0.160960670 0.412873870 0.000507780 0.744429610 0.745766990 0.079738770 0.744668960 0.495450850 0.079742740 0.494360130 0.746136660 0.079640630 0.994513730 0.495736320 0.079413990 0.494540000 0.995746160 0.079963790 0.244624540 0.245832180 0.079680500 0.244551660 0.996174750 0.079660650 0.995019800 0.245491350 0.079903480 0.494472930 0.495833410 0.079614820 0.244359560 0.745809690 0.079700960 0.244486540 0.495700950 0.079408210 0.994671020 0.745560670 0.079780780 0.744953890 0.245328030 0.079907530 0.744484730 0.995679670 0.080078370 0.494556720 0.245644750 0.079853040 0.994999970 0.994998720 0.080386970 0.328377940 0.328253910 0.157249880 0.077912690 0.578297950 0.156804910 0.077785780 0.328256520 0.157329770 0.827892880 0.578038140 0.157179200 0.578127630 0.078752910 0.157805900 0.578020170 0.828597270 0.157602840 0.327857760 0.078809110 0.157634840 0.827738070 0.829082430 0.157537310 0.578301910 0.578346130 0.157280720 0.579007060 0.328232760 0.157354750 0.328088060 0.578534370 0.157060670 0.828322990 0.327898950 0.157666800 0.327689020 0.829362750 0.157243660 0.077949910 0.078410500 0.157792820 0.078575160 0.827554400 0.158189320 0.828362280 0.078267090 0.157973940 0.413003880 0.409771760 0.235673790 0.411770100 0.160867680 0.236839750 0.160868110 0.409515510 0.235237390 0.661689390 0.161207190 0.237085270 0.161642620 0.660282600 0.236225460 0.910907030 0.911620830 0.237170010 0.909294400 0.662063110 0.235443900 0.660961270 0.911829370 0.236926850 0.161294720 0.160669170 0.236844690 0.910636260 0.411185680 0.236602490 0.911181500 0.161323540 0.237094120 0.661585480 0.411275660 0.237104160 0.411365390 0.911511390 0.236688040 0.412238950 0.662115590 0.235609240 0.161810090 0.911486450 0.236873920 0.661242290 0.661529360 0.236621530 0.584180000 0.353351770 0.330862090 0.468925280 0.551354120 0.306855090 0.243495160 0.509492040 0.331264160 0.101441440 0.645429980 0.330460280 0.402927820 0.565420650 0.333205530 0.151131310 0.553062630 0.316575540 0.593977970 0.343814240 0.364993930 0.348585110 0.457754000 0.394873620 0.461308590 0.485610970 0.384453300 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) 0.66083234 0.66297509 0.00067223 0.41104706 0.91304876 0.00058715 0.41097749 0.66307773 0.00063777 0.16081373 0.91307541 0.00091435 0.91082518 0.41289261 0.00071280 0.91112949 0.16272878 0.00105712 0.66103672 0.41288692 0.00074577 0.16095913 0.16302987 0.00065197 0.91090674 0.91301212 0.00111501 0.91063760 0.66315002 0.00057997 0.66079325 0.91299595 0.00083376 0.16088574 0.66303149 0.00055090 0.66100605 0.16277481 0.00091248 0.41111632 0.41284508 0.00069994 0.41106937 0.16278927 0.00083568 0.16096067 0.41287387 0.00050778 0.74442961 0.74576699 0.07973877 0.74466896 0.49545085 0.07974274 0.49436013 0.74613666 0.07964063 0.99451373 0.49573632 0.07941399 0.49454000 0.99574616 0.07996379 0.24462454 0.24583218 0.07968050 0.24455166 0.99617475 0.07966065 0.99501980 0.24549135 0.07990348 0.49447293 0.49583341 0.07961482 0.24435956 0.74580969 0.07970096 0.24448654 0.49570095 0.07940821 0.99467102 0.74556067 0.07978078 0.74495389 0.24532803 0.07990753 0.74448473 0.99567967 0.08007837 0.49455672 0.24564475 0.07985304 0.99499997 0.99499872 0.08038697 0.32837794 0.32825391 0.15724988 0.07791269 0.57829795 0.15680491 0.07778578 0.32825652 0.15732977 0.82789288 0.57803814 0.15717920 0.57812763 0.07875291 0.15780590 0.57802017 0.82859727 0.15760284 0.32785776 0.07880911 0.15763484 0.82773807 0.82908243 0.15753731 0.57830191 0.57834613 0.15728072 0.57900706 0.32823276 0.15735475 0.32808806 0.57853437 0.15706067 0.82832299 0.32789895 0.15766680 0.32768902 0.82936275 0.15724366 0.07794991 0.07841050 0.15779282 0.07857516 0.82755440 0.15818932 0.82836228 0.07826709 0.15797394 0.41300388 0.40977176 0.23567379 0.41177010 0.16086768 0.23683975 0.16086811 0.40951551 0.23523739 0.66168939 0.16120719 0.23708527 0.16164262 0.66028260 0.23622546 0.91090703 0.91162083 0.23717001 0.90929440 0.66206311 0.23544390 0.66096127 0.91182937 0.23692685 0.16129472 0.16066917 0.23684469 0.91063626 0.41118568 0.23660249 0.91118150 0.16132354 0.23709412 0.66158548 0.41127566 0.23710416 0.41136539 0.91151139 0.23668804 0.41223895 0.66211559 0.23560924 0.16181009 0.91148645 0.23687392 0.66124229 0.66152936 0.23662153 0.58418000 0.35335177 0.33086209 0.46892528 0.55135412 0.30685509 0.24349516 0.50949204 0.33126416 0.10144144 0.64542998 0.33046028 0.40292782 0.56542065 0.33320553 0.15113131 0.55306263 0.31657554 0.59397797 0.34381424 0.36499393 0.34858511 0.45775400 0.39487362 0.46130859 0.48561097 0.38445330 position of ions in cartesian coordinates (Angst): 11.00174990 6.36557936 0.01952990 9.61867641 8.76667077 0.01705812 8.23220343 6.36656486 0.01852876 6.84451253 8.76692665 0.02656407 12.38707574 3.96440336 0.02070856 11.00367916 1.56244628 0.03071189 9.61766482 3.96434873 0.02166642 2.68828536 1.56533721 0.01894130 15.16036699 8.76631897 0.03239373 13.77228525 6.36725896 0.01684953 12.38729440 8.76616371 0.02422274 5.45920518 6.36612089 0.01600497 8.23084106 1.56288824 0.02650975 6.84659069 3.96394700 0.02033495 5.45989853 1.56302708 0.02427852 4.07329991 3.96422343 0.01475223 12.38753705 7.16050879 2.31660363 11.00257594 4.75708930 2.31671897 9.61709127 7.16405819 2.31375242 13.77416211 4.75983025 2.30716798 11.00278301 9.56069285 2.32314100 4.07488568 2.36036659 2.31491074 8.23356344 9.56480797 2.31433405 12.39255263 2.35709410 2.32138885 8.23079857 4.76076246 2.31300258 6.84354771 7.16091877 2.31550516 5.45849047 4.75949064 2.30700006 15.16079452 7.15852780 2.31782412 9.61919183 2.35552597 2.32150651 13.77352636 9.56005444 2.32646983 6.84481946 2.35856697 2.31992345 16.54718866 9.55351628 2.33543540 5.46035181 3.15174182 4.56848836 4.06957531 5.55254873 4.55556091 2.68207635 3.15176688 4.57080935 12.38308955 5.55005416 4.56643493 6.84620528 0.75614892 4.58464208 11.00173786 7.95580672 4.57874270 4.07180010 0.75668853 4.57967237 13.77302441 7.96046501 4.57683889 9.61760705 5.55301133 4.56938433 8.23893426 3.15153874 4.57153508 6.84455491 5.55481873 4.56299135 11.00122429 3.14833365 4.58060089 8.23058512 7.96315651 4.56830765 1.29888737 0.75286126 4.58426207 5.45866047 7.94579357 4.59578136 9.61783841 0.75148430 4.58952405 6.85048109 3.93443841 6.84689213 5.45701522 1.54457686 6.88076608 4.05365681 3.93197801 6.83421366 8.22972716 1.54783668 6.88789903 5.45235830 6.33972732 6.86291947 15.15265766 8.75296045 6.89036093 13.75136810 6.35682295 6.84021327 12.38269034 8.75496275 6.88329655 2.67891959 1.54267086 6.88090960 12.37551893 3.94801421 6.87387310 10.99646592 1.54895382 6.88815614 9.61481693 3.94887816 6.88844783 9.61368337 8.75190965 6.87635854 8.24085554 6.35732684 6.84501680 6.84675075 8.75167019 6.88175880 10.99828064 6.35169813 6.87442626 8.43553207 3.39271983 9.61234187 8.25533058 5.29384657 8.91488061 5.52394935 4.89190629 9.62402298 4.70257917 6.19711935 9.60066832 7.60160051 5.42890687 9.68042446 4.74145203 5.31025089 9.19728313 8.49129036 3.30114489 10.60395416 6.40226380 4.39514162 11.47203124 7.80644131 4.66261133 11.16929580 -------------------------------------------------------------------------------------------------------- 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) : 0.4226007E+04 (-0.2538940E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14347.026642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849976 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404382.67645232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90235947 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00020916 eigenvalues EBANDS = 2472.84764431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.00716814 eV energy without entropy = 4226.00695898 energy(sigma->0) = 4226.00709842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330745E+04 (-0.3928520E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14347.026642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849976 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404382.67645232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90235947 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00005249 eigenvalues EBANDS = -1857.89746567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73820349 eV energy without entropy = -104.73815100 energy(sigma->0) = -104.73818599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3218242E+03 (-0.3015309E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14347.026642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849976 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404382.67645232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90235947 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00654514 eigenvalues EBANDS = -2179.72823559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56237578 eV energy without entropy = -426.56892092 energy(sigma->0) = -426.56455749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8497699E+01 (-0.8396891E+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 -0.000338 electrons x Angstroem Tr[quadrupol] -14347.026642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849976 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404382.67645232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90235947 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00969988 eigenvalues EBANDS = -2188.22908895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06007439 eV energy without entropy = -435.06977428 energy(sigma->0) = -435.06330769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2940960E+00 (-0.2931785E+00) number of electron 674.0000009 magnetization 69.7812914 augmentation part 188.7139804 magnetization 54.6768074 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14347.026642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99204E+01 rms(broyden)= 0.99199E+01 rms(prec ) = 0.99885E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849976 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404382.67645232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90235947 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00974904 eigenvalues EBANDS = -2188.52323411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.35417040 eV energy without entropy = -435.36391944 energy(sigma->0) = -435.35742008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.5743478E+02 (-0.1148022E+02) number of electron 674.0000009 magnetization 66.5429102 augmentation part 198.5350429 magnetization 47.9278319 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.143462 electrons x Angstroem Tr[quadrupol] -14337.590534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000602 eV added-field ion interaction 1.228998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67966E+01 rms(broyden)= 0.67964E+01 rms(prec ) = 0.70090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 1.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88072328 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403650.20164472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.45461047 PAW double counting = 52049.09822866 -50340.23241929 entropy T*S EENTRO = 0.00163691 eigenvalues EBANDS = -2783.34351290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91939353 eV energy without entropy = -377.92103044 energy(sigma->0) = -377.91993916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) :-0.1441338E+03 (-0.1802942E+02) number of electron 674.0000009 magnetization 63.6891328 augmentation part 193.7921312 magnetization 52.3398635 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.130849 electrons x Angstroem Tr[quadrupol] -14357.735012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132835 eV added-field ion interaction -50.042773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94271E+01 rms(broyden)= 0.94269E+01 rms(prec ) = 0.10884E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 1.3700 0.3329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.47671914 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404430.06304166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43396479 PAW double counting = 57068.03062939 -55404.27276881 entropy T*S EENTRO = -0.00789209 eigenvalues EBANDS = -2037.07382100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.05322619 eV energy without entropy = -522.04533410 energy(sigma->0) = -522.05059549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) : 0.7792883E+02 (-0.7973594E+01) number of electron 674.0000010 magnetization 62.2719483 augmentation part 199.6230802 magnetization 48.9114612 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.072696 electrons x Angstroem Tr[quadrupol] -14352.401390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.125684 eV added-field ion interaction 67.229564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64558E+01 rms(broyden)= 0.64553E+01 rms(prec ) = 0.81288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 1.6480 0.4962 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.75620674 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403926.22890232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43543228 PAW double counting = 60077.91035835 -58447.52476031 entropy T*S EENTRO = -0.00517504 eigenvalues EBANDS = -2550.89053756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12439379 eV energy without entropy = -444.11921875 energy(sigma->0) = -444.12266878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.9955302E+01 (-0.4391172E+01) number of electron 674.0000009 magnetization 60.1445680 augmentation part 199.8441699 magnetization 47.2660439 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.240294 electrons x Angstroem Tr[quadrupol] -14340.523814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146831 eV added-field ion interaction -59.297279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70489E+01 rms(broyden)= 0.70485E+01 rms(prec ) = 0.98538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 2.0705 0.7107 0.3042 0.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.20821643 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403726.85215984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76771523 PAW double counting = 60949.88537232 -59328.17162666 entropy T*S EENTRO = 0.01325117 eigenvalues EBANDS = -2625.35344860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.07969589 eV energy without entropy = -454.09294706 energy(sigma->0) = -454.08411295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) : 0.5574340E+02 (-0.4509814E+01) number of electron 674.0000010 magnetization 58.0716275 augmentation part 201.2895981 magnetization 39.9471915 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.117224 electrons x Angstroem Tr[quadrupol] -14352.666453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036516 eV added-field ion interaction 26.237889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44842E+01 rms(broyden)= 0.44838E+01 rms(prec ) = 0.53012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7488 2.2711 0.7547 0.3454 0.2675 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.85369947 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403933.56156410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.60522372 PAW double counting = 61909.39006294 -60296.10930402 entropy T*S EENTRO = 0.00167106 eigenvalues EBANDS = -2440.93906520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.33629207 eV energy without entropy = -398.33796313 energy(sigma->0) = -398.33684909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9618 total energy-change (2. order) : 0.2075317E+02 (-0.8118920E+00) number of electron 674.0000010 magnetization 57.1072121 augmentation part 201.1242891 magnetization 41.4905918 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.188756 electrons x Angstroem Tr[quadrupol] -14352.572241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 3.869726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26069E+01 rms(broyden)= 0.26068E+01 rms(prec ) = 0.29100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.9924 0.7919 0.7919 0.2894 0.2894 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52101090 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403987.30378094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.96228720 PAW double counting = 62521.24550679 -60911.89275078 entropy T*S EENTRO = 0.00767835 eigenvalues EBANDS = -2340.54605683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.58312125 eV energy without entropy = -377.59079960 energy(sigma->0) = -377.58568070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.1333345E+01 (-0.5664144E+00) number of electron 674.0000009 magnetization 56.1406623 augmentation part 201.1238948 magnetization 40.9478477 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.164329 electrons x Angstroem Tr[quadrupol] -14350.436427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction 4.839853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21918E+01 rms(broyden)= 0.21918E+01 rms(prec ) = 0.25652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.9228 0.8460 0.8460 0.4071 0.2683 0.2683 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49139002 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403948.05189700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05182138 PAW double counting = 61869.84498708 -60251.59183017 entropy T*S EENTRO = -0.00536746 eigenvalues EBANDS = -2389.41186397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.24977604 eV energy without entropy = -376.24440859 energy(sigma->0) = -376.24798689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10111 total energy-change (2. order) : 0.4258998E+00 (-0.2261244E+00) number of electron 674.0000009 magnetization 54.7800448 augmentation part 200.9058700 magnetization 38.6221119 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.022021 electrons x Angstroem Tr[quadrupol] -14349.941202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.451460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13338E+01 rms(broyden)= 0.13338E+01 rms(prec ) = 0.14274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6621 1.9797 0.8926 0.8926 0.6638 0.2815 0.2815 0.1077 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10377254 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403947.51108624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.15371362 PAW double counting = 61803.79850103 -60183.89408561 entropy T*S EENTRO = -0.00176935 eigenvalues EBANDS = -2384.89590627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.82387622 eV energy without entropy = -375.82210687 energy(sigma->0) = -375.82328643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.2547000E+01 (-0.1045852E+00) number of electron 674.0000009 magnetization 53.1059824 augmentation part 200.8346534 magnetization 36.7388018 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.170549 electrons x Angstroem Tr[quadrupol] -14349.949699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000851 eV added-field ion interaction -2.987612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E+01 rms(broyden)= 0.11204E+01 rms(prec ) = 0.12087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 2.0003 0.9812 0.9812 0.6433 0.1078 0.3041 0.3041 0.2393 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66386401 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403963.94393060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78984405 PAW double counting = 61937.90103053 -60318.75891745 entropy T*S EENTRO = -0.01121306 eigenvalues EBANDS = -2364.43453818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.37087664 eV energy without entropy = -378.35966359 energy(sigma->0) = -378.36713896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) :-0.4653752E+01 (-0.1048226E+00) number of electron 674.0000009 magnetization 50.6975843 augmentation part 200.7415204 magnetization 34.1664004 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.222479 electrons x Angstroem Tr[quadrupol] -14350.187723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001448 eV added-field ion interaction -4.561090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11472E+01 rms(broyden)= 0.11472E+01 rms(prec ) = 0.13425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 1.9915 1.1033 1.1033 0.5379 0.5279 0.5279 0.2774 0.2774 0.1078 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08978902 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403983.52620034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.23056801 PAW double counting = 61958.05657865 -60338.23417871 entropy T*S EENTRO = 0.00220773 eigenvalues EBANDS = -2346.06637724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02462882 eV energy without entropy = -383.02683655 energy(sigma->0) = -383.02536473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.5370633E+01 (-0.2244272E+00) number of electron 674.0000009 magnetization 47.4279047 augmentation part 200.4019637 magnetization 31.9171748 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.080093 electrons x Angstroem Tr[quadrupol] -14350.836666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -1.403036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94386E+00 rms(broyden)= 0.94384E+00 rms(prec ) = 0.10058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 1.9786 1.4113 1.4113 0.9800 0.5771 0.5771 0.2816 0.2816 0.1078 0.2330 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24910387 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404013.28544312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.19219958 PAW double counting = 61863.84599062 -60241.77446038 entropy T*S EENTRO = 0.00581645 eigenvalues EBANDS = -2324.05145290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39526181 eV energy without entropy = -388.40107827 energy(sigma->0) = -388.39720063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.5715974E+01 (-0.1662850E+00) number of electron 674.0000009 magnetization 46.0920055 augmentation part 200.1690392 magnetization 31.3574589 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.085445 electrons x Angstroem Tr[quadrupol] -14351.508599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction 1.241857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83633E+00 rms(broyden)= 0.83629E+00 rms(prec ) = 0.89506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 2.0097 1.4419 1.4419 1.0137 0.5244 0.5244 0.4182 0.1078 0.2811 0.2811 0.2001 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89397082 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404041.48214916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.52104823 PAW double counting = 61790.22267327 -60166.48012477 entropy T*S EENTRO = -0.00224195 eigenvalues EBANDS = -2302.20739601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.11123550 eV energy without entropy = -394.10899356 energy(sigma->0) = -394.11048819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.9673450E+00 (-0.2733729E-01) number of electron 674.0000009 magnetization 43.0818756 augmentation part 200.1308108 magnetization 28.5652992 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.073347 electrons x Angstroem Tr[quadrupol] -14351.542677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 0.847178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70331E+00 rms(broyden)= 0.70330E+00 rms(prec ) = 0.73746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.9878 1.9878 0.9872 0.9872 0.7665 0.7665 0.6529 0.1078 0.2805 0.2805 0.2866 0.2279 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49934777 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404045.29056352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.96744962 PAW double counting = 61783.03041193 -60159.15837673 entropy T*S EENTRO = -0.00432881 eigenvalues EBANDS = -2298.54550485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.07858052 eV energy without entropy = -395.07425171 energy(sigma->0) = -395.07713758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.2958078E+01 (-0.7721964E-01) number of electron 674.0000009 magnetization 40.2999852 augmentation part 200.1547059 magnetization 26.7717497 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.028752 electrons x Angstroem Tr[quadrupol] -14351.442648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.160524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66603E+00 rms(broyden)= 0.66602E+00 rms(prec ) = 0.69527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7516 2.2981 2.2981 0.9386 0.9386 0.8469 0.8469 0.6297 0.1078 0.3747 0.2815 0.2815 0.2587 0.2005 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81282665 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404042.36216080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.12036416 PAW double counting = 61729.03818364 -60104.68516800 entropy T*S EENTRO = -0.00748572 eigenvalues EBANDS = -2302.37620228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.03665829 eV energy without entropy = -398.02917257 energy(sigma->0) = -398.03416305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.2459590E+01 (-0.7005644E-01) number of electron 674.0000009 magnetization 39.4281630 augmentation part 200.1572835 magnetization 26.9624164 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.012976 electrons x Angstroem Tr[quadrupol] -14351.442052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.420895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61514E+00 rms(broyden)= 0.61513E+00 rms(prec ) = 0.65631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 2.3076 2.3076 0.9560 0.9560 0.8721 0.8721 0.5700 0.3778 0.2822 0.2822 0.1078 0.2638 0.2119 0.2119 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23142701 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404039.51398914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.54792470 PAW double counting = 61668.26544688 -60043.30696243 entropy T*S EENTRO = -0.01848360 eigenvalues EBANDS = -2306.12459570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.49624823 eV energy without entropy = -400.47776463 energy(sigma->0) = -400.49008703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.6949342E+00 (-0.9015835E-02) number of electron 674.0000009 magnetization 37.5152946 augmentation part 200.1526559 magnetization 25.4386892 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.023401 electrons x Angstroem Tr[quadrupol] -14351.509309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.108110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58223E+00 rms(broyden)= 0.58223E+00 rms(prec ) = 0.61530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7407 2.3300 2.3300 1.0304 1.0304 0.9303 0.9303 0.5798 0.5255 0.5255 0.1078 0.2809 0.2809 0.3085 0.2460 0.1999 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54420082 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404038.86676729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.99229204 PAW double counting = 61660.59075102 -60035.59359155 entropy T*S EENTRO = -0.02204265 eigenvalues EBANDS = -2306.25900889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19118245 eV energy without entropy = -401.16913980 energy(sigma->0) = -401.18383490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.1644390E+01 (-0.2872016E-01) number of electron 674.0000009 magnetization 32.0087256 augmentation part 200.1303619 magnetization 20.7860583 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.010246 electrons x Angstroem Tr[quadrupol] -14351.737338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.485200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54937E+00 rms(broyden)= 0.54937E+00 rms(prec ) = 0.56745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 3.5160 1.9307 1.4545 1.4545 0.9975 0.9975 0.6600 0.6040 0.6040 0.1078 0.3423 0.2813 0.2813 0.2614 0.2295 0.1991 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16712395 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404039.77332166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.62717502 PAW double counting = 61666.35250311 -60041.59048514 entropy T*S EENTRO = -0.02065253 eigenvalues EBANDS = -2306.02089907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.83557226 eV energy without entropy = -402.81491973 energy(sigma->0) = -402.82868809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14130 total energy-change (2. order) :-0.3989497E+01 (-0.1653225E+00) number of electron 674.0000009 magnetization 27.4477951 augmentation part 200.0556203 magnetization 18.3340278 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.018924 electrons x Angstroem Tr[quadrupol] -14352.194571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.896127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49465E+00 rms(broyden)= 0.49464E+00 rms(prec ) = 0.50892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 5.0399 2.0208 1.5274 1.5274 0.9489 0.9489 0.7363 0.6264 0.6264 0.4461 0.1078 0.2807 0.2807 0.3149 0.2535 0.2260 0.2012 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54844385 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404037.58867905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28840089 PAW double counting = 61668.99520459 -60044.95694113 entropy T*S EENTRO = -0.01421613 eigenvalues EBANDS = -2309.52026591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.82506883 eV energy without entropy = -406.81085270 energy(sigma->0) = -406.82033012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13867 total energy-change (2. order) :-0.3324770E+01 (-0.1013960E+00) number of electron 674.0000009 magnetization 23.9643888 augmentation part 200.0090336 magnetization 16.8471312 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.012915 electrons x Angstroem Tr[quadrupol] -14352.135937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.534491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57970E+00 rms(broyden)= 0.57968E+00 rms(prec ) = 0.60879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 6.1425 2.0665 1.5719 1.5719 0.9601 0.9601 0.7404 0.6542 0.6542 0.4415 0.1078 0.3477 0.2807 0.2807 0.2559 0.2559 0.2158 0.2001 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18681322 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404022.84474539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43198205 PAW double counting = 61609.92181018 -59986.06158844 entropy T*S EENTRO = -0.02607928 eigenvalues EBANDS = -2324.18101479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14983838 eV energy without entropy = -410.12375910 energy(sigma->0) = -410.14114528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12698 total energy-change (2. order) :-0.1872815E+01 (-0.5110390E-01) number of electron 674.0000009 magnetization 21.6897690 augmentation part 200.0131136 magnetization 16.1430409 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.011936 electrons x Angstroem Tr[quadrupol] -14351.819982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.458384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59168E+00 rms(broyden)= 0.59167E+00 rms(prec ) = 0.63245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 6.5104 2.0684 1.6075 1.6075 0.9795 0.9795 0.6740 0.6740 0.6953 0.3570 0.3570 0.1078 0.2841 0.2841 0.2860 0.2860 0.2233 0.2051 0.1979 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19393911 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404004.50917436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75719205 PAW double counting = 61550.14451999 -59926.39394169 entropy T*S EENTRO = -0.02944304 eigenvalues EBANDS = -2341.60872926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02265314 eV energy without entropy = -411.99321010 energy(sigma->0) = -412.01283880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.7941506E+00 (-0.1531052E-01) number of electron 674.0000009 magnetization 21.3192133 augmentation part 200.0162766 magnetization 16.9418429 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.016160 electrons x Angstroem Tr[quadrupol] -14351.657712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.572396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60372E+00 rms(broyden)= 0.60371E+00 rms(prec ) = 0.64105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 6.4004 2.0769 1.5743 1.5743 0.9609 0.9609 0.7150 0.6589 0.6589 0.3776 0.4412 0.4412 0.1078 0.2816 0.2816 0.3100 0.2624 0.2300 0.1995 0.2079 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07992372 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403992.67898123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96201005 PAW double counting = 61524.73325757 -59901.16393834 entropy T*S EENTRO = -0.02173875 eigenvalues EBANDS = -2353.15032083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81680375 eV energy without entropy = -412.79506500 energy(sigma->0) = -412.80955750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.9575588E-01 (-0.1145302E-02) number of electron 674.0000009 magnetization 22.1670497 augmentation part 200.0203625 magnetization 17.9862801 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.015763 electrons x Angstroem Tr[quadrupol] -14351.622141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.558328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60657E+00 rms(broyden)= 0.60657E+00 rms(prec ) = 0.64345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 6.3244 2.0519 1.5540 1.5540 1.0900 0.9518 0.9518 0.6698 0.6698 0.6760 0.4844 0.4844 0.1078 0.2812 0.2812 0.3202 0.2805 0.2351 0.2351 0.2009 0.2045 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09399145 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403990.76529168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85697567 PAW double counting = 61521.86085874 -59898.33388018 entropy T*S EENTRO = -0.01932520 eigenvalues EBANDS = -2355.02887249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91255964 eV energy without entropy = -412.89323443 energy(sigma->0) = -412.90611790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.1964484E+00 (-0.9418553E-03) number of electron 674.0000009 magnetization 23.9810454 augmentation part 200.0269915 magnetization 19.3031948 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.016481 electrons x Angstroem Tr[quadrupol] -14351.705303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.534562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59064E+00 rms(broyden)= 0.59064E+00 rms(prec ) = 0.62688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 6.2448 2.0097 2.0210 1.5521 1.5521 0.9600 0.9600 0.6932 0.6932 0.6505 0.5300 0.5300 0.1078 0.3665 0.2806 0.2806 0.3081 0.2436 0.2436 0.2180 0.1994 0.2046 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11775689 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403994.86986809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06638117 PAW double counting = 61535.17301700 -59911.64824472 entropy T*S EENTRO = -0.02475220 eigenvalues EBANDS = -2350.95338532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71611120 eV energy without entropy = -412.69135900 energy(sigma->0) = -412.70786047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11734 total energy-change (2. order) : 0.2110820E+00 (-0.3359223E-02) number of electron 674.0000009 magnetization 30.0576613 augmentation part 200.0443479 magnetization 24.2565036 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.023954 electrons x Angstroem Tr[quadrupol] -14351.848636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.776951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54093E+00 rms(broyden)= 0.54092E+00 rms(prec ) = 0.57257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 6.2854 5.0227 1.9847 1.5717 1.5717 1.0349 1.0349 0.7241 0.7241 0.7145 0.6416 0.6416 0.4842 0.1078 0.3476 0.2811 0.2811 0.2961 0.2575 0.2325 0.1999 0.2078 0.1823 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87535897 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404001.24593511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32220513 PAW double counting = 61569.33616352 -59945.96462970 entropy T*S EENTRO = -0.03151031 eigenvalues EBANDS = -2344.21966577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50502920 eV energy without entropy = -412.47351889 energy(sigma->0) = -412.49452577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15432 total energy-change (2. order) : 0.4924089E+00 (-0.2459279E-01) number of electron 674.0000009 magnetization 35.1055105 augmentation part 200.1120868 magnetization 26.0248486 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.039198 electrons x Angstroem Tr[quadrupol] -14352.097635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.154455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48927E+00 rms(broyden)= 0.48925E+00 rms(prec ) = 0.50257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 7.7277 6.3094 2.0027 1.6051 1.6051 1.0913 1.0913 0.7357 0.7357 0.7210 0.6335 0.6335 0.4458 0.4458 0.1078 0.2811 0.2811 0.3259 0.2927 0.2542 0.2319 0.2000 0.2070 0.1800 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49782680 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404009.05967637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24364499 PAW double counting = 61644.23864641 -60021.44417772 entropy T*S EENTRO = -0.00902931 eigenvalues EBANDS = -2335.90283918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01262032 eV energy without entropy = -412.00359101 energy(sigma->0) = -412.00961055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14734 total energy-change (2. order) : 0.3513560E+00 (-0.1586846E-01) number of electron 674.0000009 magnetization 29.3448990 augmentation part 200.1348581 magnetization 19.1426760 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.060302 electrons x Angstroem Tr[quadrupol] -14352.124881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -1.776022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69274E+00 rms(broyden)= 0.69273E+00 rms(prec ) = 0.70210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 6.7225 5.5681 2.0309 1.5919 1.5919 1.0747 1.0747 0.7298 0.7298 0.7559 0.6325 0.6325 0.3285 0.4484 0.4484 0.1078 0.2811 0.2811 0.3279 0.2938 0.2550 0.2320 0.1999 0.2072 0.1802 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87619840 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -404009.79558102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05141730 PAW double counting = 61688.43652490 -60066.10613572 entropy T*S EENTRO = 0.00029536 eigenvalues EBANDS = -2334.54696763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.66126434 eV energy without entropy = -411.66155970 energy(sigma->0) = -411.66136280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13921 total energy-change (2. order) :-0.1360539E+01 (-0.1192139E-01) number of electron 674.0000009 magnetization 18.5866027 augmentation part 200.1299188 magnetization 9.6270304 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.038616 electrons x Angstroem Tr[quadrupol] -14351.812820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.252526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48672E+00 rms(broyden)= 0.48671E+00 rms(prec ) = 0.49496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 9.9327 2.2428 2.2428 2.1022 1.6980 1.6980 1.1175 1.1175 0.7034 0.7034 0.6291 0.6291 0.6617 0.6617 0.5860 0.1078 0.3550 0.2810 0.2810 0.3036 0.2598 0.2598 0.2319 0.1999 0.2072 0.1804 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39975704 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403995.57769762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31608662 PAW double counting = 61615.04697144 -59992.24486619 entropy T*S EENTRO = -0.00958174 eigenvalues EBANDS = -2349.37545654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02180292 eV energy without entropy = -413.01222118 energy(sigma->0) = -413.01860901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16342 total energy-change (2. order) :-0.1870805E+00 (-0.4971319E-01) number of electron 674.0000009 magnetization 13.0903567 augmentation part 200.1356889 magnetization 8.8266400 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.024898 electrons x Angstroem Tr[quadrupol] -14350.761892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.659014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57494E+00 rms(broyden)= 0.57490E+00 rms(prec ) = 0.59039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 12.7207 2.4646 2.4646 2.0796 1.7226 1.7226 1.1691 1.1691 0.7036 0.7036 0.7054 0.7054 0.6175 0.6175 0.5339 0.1078 0.3591 0.2810 0.2810 0.3219 0.2884 0.2587 0.2317 0.2328 0.1999 0.2072 0.1803 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31132332 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403946.73894654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62923584 PAW double counting = 61482.15591201 -59859.14626869 entropy T*S EENTRO = -0.02558423 eigenvalues EBANDS = -2399.81753921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20888344 eV energy without entropy = -413.18329921 energy(sigma->0) = -413.20035536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15088 total energy-change (2. order) :-0.5080544E+00 (-0.1603968E-01) number of electron 674.0000009 magnetization 7.9094557 augmentation part 200.1309317 magnetization 5.8203936 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.062651 electrons x Angstroem Tr[quadrupol] -14350.191479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 1.097490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53528E+00 rms(broyden)= 0.53527E+00 rms(prec ) = 0.54743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 15.2450 2.4809 2.4809 2.0558 1.7421 1.7421 1.1936 1.1936 0.6975 0.6975 0.7123 0.7123 0.5926 0.5926 0.4717 0.4717 0.1078 0.3603 0.2811 0.2811 0.2998 0.2641 0.2479 0.2321 0.2071 0.2000 0.1685 0.1796 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74970207 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403919.99142419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88468599 PAW double counting = 61454.47744546 -59831.84714181 entropy T*S EENTRO = -0.00070931 eigenvalues EBANDS = -2426.41248011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71693784 eV energy without entropy = -413.71622853 energy(sigma->0) = -413.71670140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14008 total energy-change (2. order) :-0.8671734E+00 (-0.9539111E-02) number of electron 674.0000009 magnetization 5.2955486 augmentation part 200.1434796 magnetization 4.1214322 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.079711 electrons x Angstroem Tr[quadrupol] -14349.658803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 1.634175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32360E+00 rms(broyden)= 0.32360E+00 rms(prec ) = 0.32760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 15.7306 2.4837 2.4837 2.0572 1.7383 1.7383 1.1950 1.1950 0.6944 0.6944 0.7050 0.7050 0.5892 0.5892 0.4691 0.4691 0.3608 0.1078 0.2811 0.2811 0.2981 0.2633 0.2375 0.2325 0.2000 0.2070 0.1795 0.1699 0.1602 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28631643 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403897.95902435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84563762 PAW double counting = 61435.93231252 -59813.58034825 entropy T*S EENTRO = 0.01800059 eigenvalues EBANDS = -2448.54998983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58411121 eV energy without entropy = -414.60211180 energy(sigma->0) = -414.59011140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.4313029E+00 (-0.2410861E-02) number of electron 674.0000009 magnetization 5.3034034 augmentation part 200.1566336 magnetization 4.4446760 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.087476 electrons x Angstroem Tr[quadrupol] -14349.377638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction 2.054365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23528E+00 rms(broyden)= 0.23528E+00 rms(prec ) = 0.23911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 15.8058 2.5637 2.5637 2.0467 1.7191 1.7191 1.1963 1.1963 0.6850 0.6850 0.7085 0.7085 0.5958 0.5958 0.4482 0.4482 0.5108 0.4014 0.1078 0.3499 0.2810 0.2810 0.2988 0.2617 0.2503 0.2319 0.1999 0.2072 0.1803 0.1698 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70646798 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403886.45095348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34498783 PAW double counting = 61429.21180076 -59806.95780622 entropy T*S EENTRO = 0.00960314 eigenvalues EBANDS = -2460.30249822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01541415 eV energy without entropy = -415.02501729 energy(sigma->0) = -415.01861519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.7205961E-01 (-0.5768364E-03) number of electron 674.0000009 magnetization 4.4913814 augmentation part 200.1631520 magnetization 3.6694566 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.089204 electrons x Angstroem Tr[quadrupol] -14349.300647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 2.094945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21741E+00 rms(broyden)= 0.21741E+00 rms(prec ) = 0.22198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 17.8604 2.6672 2.6672 1.8475 1.8475 1.7009 1.2355 1.2355 1.0127 1.0127 0.6575 0.6575 0.7095 0.7095 0.5897 0.5897 0.5338 0.5338 0.1078 0.3571 0.2810 0.2810 0.3069 0.2817 0.2535 0.2535 0.2319 0.1999 0.2072 0.1804 0.1691 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74703926 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403883.41302599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25648311 PAW double counting = 61443.65867287 -59821.50994609 entropy T*S EENTRO = 0.00916494 eigenvalues EBANDS = -2463.25884591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08747375 eV energy without entropy = -415.09663869 energy(sigma->0) = -415.09052873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12984 total energy-change (2. order) :-0.5357606E+00 (-0.3231609E-02) number of electron 674.0000009 magnetization 2.0126771 augmentation part 200.1893105 magnetization 1.4215102 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.117545 electrons x Angstroem Tr[quadrupol] -14348.978153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction 6.618332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14981E+00 rms(broyden)= 0.14980E+00 rms(prec ) = 0.15531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 20.3616 2.3841 2.3841 2.2062 2.2062 1.4171 1.4171 1.3970 1.0565 1.0565 0.6790 0.6790 0.6933 0.6933 0.5812 0.5812 0.6238 0.5463 0.4014 0.1078 0.3532 0.2810 0.2810 0.3033 0.2806 0.2563 0.2481 0.2319 0.1999 0.2072 0.1804 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27025503 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403861.87788203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54342970 PAW double counting = 61508.68630227 -59887.28510274 entropy T*S EENTRO = 0.00486150 eigenvalues EBANDS = -2488.38808219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62323439 eV energy without entropy = -415.62809589 energy(sigma->0) = -415.62485489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12853 total energy-change (2. order) :-0.3612056E+00 (-0.3271599E-02) number of electron 674.0000009 magnetization 1.2674195 augmentation part 200.2180765 magnetization 1.1763826 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.127450 electrons x Angstroem Tr[quadrupol] -14348.156048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction 3.753676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11157E+00 rms(broyden)= 0.11157E+00 rms(prec ) = 0.11980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 21.1503 2.4147 2.4147 2.1909 2.1909 1.4283 1.4283 1.4576 1.1139 1.1139 0.7471 0.7471 0.6783 0.6783 0.6420 0.5766 0.5766 0.4873 0.4873 0.1078 0.2810 0.2810 0.3468 0.3468 0.3006 0.2691 0.2512 0.2512 0.2318 0.1999 0.2072 0.1804 0.1691 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40552806 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403838.62676975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00953832 PAW double counting = 61516.30658501 -59895.27672727 entropy T*S EENTRO = -0.00083176 eigenvalues EBANDS = -2508.22474668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98444002 eV energy without entropy = -415.98360826 energy(sigma->0) = -415.98416276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.2399120E+00 (-0.8865653E-03) number of electron 674.0000009 magnetization 1.0938450 augmentation part 200.2257259 magnetization 1.1425624 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.153716 electrons x Angstroem Tr[quadrupol] -14348.133244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000691 eV added-field ion interaction 8.196328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95682E-01 rms(broyden)= 0.95680E-01 rms(prec ) = 0.10134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 21.4226 2.3915 2.3915 2.1625 2.1625 1.4975 1.4975 1.5089 1.1337 1.1337 0.7808 0.7808 0.6749 0.6749 0.6531 0.5707 0.5707 0.5051 0.5051 0.4085 0.1078 0.3606 0.2810 0.2810 0.3029 0.2774 0.2527 0.2527 0.2318 0.1999 0.2072 0.2167 0.1804 0.1691 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.84796407 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403830.42121517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73206474 PAW double counting = 61504.63893699 -59883.50225097 entropy T*S EENTRO = -0.00054877 eigenvalues EBANDS = -2520.94228696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22435200 eV energy without entropy = -416.22380323 energy(sigma->0) = -416.22416908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.1702476E+00 (-0.6143878E-03) number of electron 674.0000009 magnetization 0.7407861 augmentation part 200.2229864 magnetization 0.8166188 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.166364 electrons x Angstroem Tr[quadrupol] -14348.048617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000810 eV added-field ion interaction 10.856227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78355E-01 rms(broyden)= 0.78353E-01 rms(prec ) = 0.85422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 22.0978 2.4274 2.4274 2.1728 2.1728 1.5189 1.5189 1.5517 1.0002 1.0002 0.9544 0.8823 0.8823 0.6511 0.6511 0.5963 0.5963 0.5688 0.5688 0.5180 0.1078 0.3661 0.2810 0.2810 0.3308 0.3022 0.2729 0.2551 0.2480 0.2319 0.1999 0.2072 0.1804 0.1670 0.1691 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50774421 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403825.18639454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56128351 PAW double counting = 61500.47227323 -59879.20620342 entropy T*S EENTRO = -0.00070012 eigenvalues EBANDS = -2528.96558655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39459962 eV energy without entropy = -416.39389950 energy(sigma->0) = -416.39436625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12575 total energy-change (2. order) :-0.1865379E+00 (-0.2175776E-02) number of electron 674.0000009 magnetization 0.3680585 augmentation part 200.2070179 magnetization 0.5054705 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.163993 electrons x Angstroem Tr[quadrupol] -14347.453806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction 10.701487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69435E-01 rms(broyden)= 0.69433E-01 rms(prec ) = 0.73340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 22.7595 2.5300 2.5300 2.1752 2.1752 1.8012 1.4005 1.4005 1.3476 1.0123 1.0123 0.7671 0.7671 0.6520 0.6520 0.6716 0.6716 0.5992 0.5992 0.4645 0.4645 0.1078 0.3542 0.2810 0.2810 0.3106 0.2929 0.2731 0.2542 0.2489 0.2319 0.1999 0.2072 0.1804 0.1691 0.1672 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35302742 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403809.59755269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37381120 PAW double counting = 61504.24227120 -59882.74394492 entropy T*S EENTRO = -0.00143736 eigenvalues EBANDS = -2544.63029639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58113747 eV energy without entropy = -416.57970011 energy(sigma->0) = -416.58065835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) :-0.4099660E-01 (-0.9449229E-03) number of electron 674.0000009 magnetization 0.4623163 augmentation part 200.2013306 magnetization 0.6412616 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.165263 electrons x Angstroem Tr[quadrupol] -14347.029157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 10.291286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60378E-01 rms(broyden)= 0.60377E-01 rms(prec ) = 0.63271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 23.1043 2.4505 2.3204 2.3204 2.1908 2.1908 1.3978 1.3978 1.4104 1.0262 1.0262 0.9832 0.7595 0.7595 0.6449 0.6449 0.6496 0.5900 0.5900 0.5171 0.5171 0.1078 0.3563 0.3563 0.2810 0.2810 0.3028 0.2881 0.2646 0.2534 0.2496 0.2319 0.1999 0.2072 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94281418 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403797.82346860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32086099 PAW double counting = 61502.21891239 -59880.57822530 entropy T*S EENTRO = -0.00099344 eigenvalues EBANDS = -2556.12501836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62213407 eV energy without entropy = -416.62114063 energy(sigma->0) = -416.62180292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.6650861E-01 (-0.4944361E-03) number of electron 674.0000009 magnetization 0.6289565 augmentation part 200.2053760 magnetization 0.7512720 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.165926 electrons x Angstroem Tr[quadrupol] -14346.801108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction 9.837516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54286E-01 rms(broyden)= 0.54285E-01 rms(prec ) = 0.57909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 23.2179 3.1133 2.2026 2.2026 2.1832 2.1832 1.6632 1.4363 1.4363 1.0611 1.0611 0.7979 0.7979 0.8700 0.6422 0.6422 0.5838 0.5838 0.6247 0.6247 0.5721 0.4258 0.1078 0.3589 0.2810 0.2810 0.3243 0.3012 0.2763 0.2555 0.2555 0.2481 0.2319 0.1999 0.2072 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48903719 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403790.75944509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24021298 PAW double counting = 61498.83903991 -59877.12416378 entropy T*S EENTRO = -0.00100495 eigenvalues EBANDS = -2562.79530301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68864268 eV energy without entropy = -416.68763774 energy(sigma->0) = -416.68830770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11688 total energy-change (2. order) :-0.2627126E-01 (-0.6750113E-03) number of electron 674.0000009 magnetization 0.4514526 augmentation part 200.2103531 magnetization 0.5032993 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.161859 electrons x Angstroem Tr[quadrupol] -14346.496312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction 9.596382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50152E-01 rms(broyden)= 0.50152E-01 rms(prec ) = 0.55667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 23.2799 3.7816 2.2143 2.2143 2.0937 2.0937 1.9177 1.4929 1.4929 1.1117 1.1117 0.8242 0.8242 0.8285 0.8285 0.6536 0.6536 0.6569 0.5874 0.5874 0.5123 0.5123 0.1078 0.3668 0.3668 0.2810 0.2810 0.3093 0.2985 0.2747 0.1999 0.2072 0.2319 0.2553 0.2479 0.2479 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24794231 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403781.44101094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19642652 PAW double counting = 61499.19301031 -59877.42879552 entropy T*S EENTRO = -0.00106646 eigenvalues EBANDS = -2571.90440424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71491394 eV energy without entropy = -416.71384748 energy(sigma->0) = -416.71455846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.4859503E-01 (-0.1002150E-02) number of electron 674.0000009 magnetization -0.1129072 augmentation part 200.2133601 magnetization -0.0756599 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.144180 electrons x Angstroem Tr[quadrupol] -14345.989117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction 7.687844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34739E-01 rms(broyden)= 0.34738E-01 rms(prec ) = 0.38753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 23.5629 5.0328 2.2183 2.2183 2.1499 2.1499 2.0134 1.4851 1.4851 1.2440 1.2440 1.0002 1.0002 0.8053 0.8053 0.6579 0.6579 0.7026 0.5841 0.5841 0.5811 0.5081 0.4601 0.1078 0.3533 0.3533 0.2810 0.2810 0.3056 0.2968 0.2715 0.1999 0.2072 0.2319 0.2549 0.2485 0.2452 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33956255 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403768.25454994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12316544 PAW double counting = 61501.94628362 -59880.14618041 entropy T*S EENTRO = -0.00098519 eigenvalues EBANDS = -2583.19378912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76350897 eV energy without entropy = -416.76252378 energy(sigma->0) = -416.76318057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12401 total energy-change (2. order) :-0.1830509E+00 (-0.9819493E-03) number of electron 674.0000009 magnetization -0.3286595 augmentation part 200.2157793 magnetization -0.2449850 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.124736 electrons x Angstroem Tr[quadrupol] -14345.576016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction 5.906742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35226E-01 rms(broyden)= 0.35225E-01 rms(prec ) = 0.42448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 23.7534 6.5589 2.2170 2.2170 2.1220 2.1220 2.1039 1.6435 1.4683 1.4683 1.0899 1.0071 1.0071 0.7991 0.7991 0.7535 0.6545 0.6545 0.5852 0.5852 0.6014 0.5318 0.4514 0.4514 0.1078 0.3545 0.3545 0.2810 0.2810 0.3019 0.2958 0.2705 0.1999 0.2072 0.2319 0.2547 0.2493 0.2444 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55861442 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403757.06619605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92434665 PAW double counting = 61496.63719137 -59874.76445591 entropy T*S EENTRO = -0.00047224 eigenvalues EBANDS = -2592.65857220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94655990 eV energy without entropy = -416.94608765 energy(sigma->0) = -416.94640248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.8010254E-01 (-0.2795792E-03) number of electron 674.0000009 magnetization -0.3454765 augmentation part 200.2158669 magnetization -0.2444071 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.115934 electrons x Angstroem Tr[quadrupol] -14345.429535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 5.144047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36701E-01 rms(broyden)= 0.36701E-01 rms(prec ) = 0.39510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 23.8860 8.3691 2.2158 2.2158 2.2728 2.1674 2.1674 1.4824 1.4824 1.3804 1.3804 1.0106 1.0106 0.8177 0.8177 0.6519 0.6519 0.7073 0.7073 0.5878 0.5878 0.6292 0.4974 0.4974 0.1078 0.3696 0.3696 0.2810 0.2810 0.3230 0.2998 0.2970 0.2709 0.1999 0.2072 0.2319 0.2546 0.2492 0.2443 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79598125 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403753.32654347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83963386 PAW double counting = 61496.31733780 -59874.43296448 entropy T*S EENTRO = -0.00019708 eigenvalues EBANDS = -2595.64289439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02666243 eV energy without entropy = -417.02646535 energy(sigma->0) = -417.02659674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.8623899E-01 (-0.1322450E-03) number of electron 674.0000009 magnetization -0.3543982 augmentation part 200.2156474 magnetization -0.2516113 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.108239 electrons x Angstroem Tr[quadrupol] -14345.350871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 4.479650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25902E-01 rms(broyden)= 0.25902E-01 rms(prec ) = 0.27815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 23.9981 9.4944 2.2087 2.2087 2.3433 2.3433 2.2710 1.4884 1.4884 1.4002 1.4002 1.0210 1.0210 0.8265 0.8265 0.7855 0.7855 0.6574 0.6574 0.5857 0.5857 0.6353 0.5211 0.5211 0.4477 0.1078 0.3706 0.3550 0.2810 0.2810 0.3163 0.3001 0.2935 0.2700 0.1999 0.2072 0.2319 0.2548 0.2492 0.2442 0.1804 0.1691 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13163394 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403751.76910912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74760163 PAW double counting = 61502.54861749 -59880.72716235 entropy T*S EENTRO = -0.00036535 eigenvalues EBANDS = -2596.46710174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11290143 eV energy without entropy = -417.11253608 energy(sigma->0) = -417.11277964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.4324403E-01 (-0.4606478E-04) number of electron 674.0000009 magnetization -0.3010704 augmentation part 200.2170621 magnetization -0.1994280 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.101661 electrons x Angstroem Tr[quadrupol] -14345.330940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 3.904084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19809E-01 rms(broyden)= 0.19809E-01 rms(prec ) = 0.21095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 23.8372 9.9352 2.0546 2.0546 2.5951 1.6924 1.6924 1.7942 1.7942 0.8014 0.8014 0.9384 0.9384 0.5959 0.5959 0.6518 0.6518 0.5928 0.5928 0.5641 0.4019 0.4019 0.1151 0.3564 0.3564 0.1692 0.1673 0.1659 0.1808 0.3107 0.3107 0.3002 0.2981 0.1989 0.2072 0.2312 0.2710 0.2535 0.2498 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55610889 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403751.72992392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70001884 PAW double counting = 61504.82465912 -59883.06128798 entropy T*S EENTRO = -0.00058570 eigenvalues EBANDS = -2595.86811877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15614546 eV energy without entropy = -417.15555976 energy(sigma->0) = -417.15595022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.1359478E-01 (-0.2154027E-04) number of electron 674.0000009 magnetization -0.2099264 augmentation part 200.2177681 magnetization -0.1249699 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.096860 electrons x Angstroem Tr[quadrupol] -14345.352154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 3.719715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14742E-01 rms(broyden)= 0.14742E-01 rms(prec ) = 0.15028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 23.6153 10.7394 2.6747 2.0365 2.0365 1.8547 1.8547 1.7252 1.7252 0.7978 0.7978 0.9370 0.9370 0.8919 0.8919 0.6153 0.6153 0.6146 0.6146 0.5396 0.4754 0.4754 0.1255 0.3660 0.3660 0.3202 0.3142 0.3142 0.1813 0.1659 0.1673 0.1691 0.1989 0.2071 0.3012 0.2858 0.2710 0.2310 0.2532 0.2498 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37176748 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403752.54234560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68610556 PAW double counting = 61505.21629315 -59883.48343214 entropy T*S EENTRO = -0.00072062 eigenvalues EBANDS = -2594.84039213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16974024 eV energy without entropy = -417.16901961 energy(sigma->0) = -417.16950003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.6517203E-02 (-0.1401696E-04) number of electron 674.0000009 magnetization -0.1415522 augmentation part 200.2159469 magnetization -0.0826584 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089573 electrons x Angstroem Tr[quadrupol] -14345.365983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 3.172620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10921E-01 rms(broyden)= 0.10921E-01 rms(prec ) = 0.11722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 23.4006 11.5010 2.7390 2.0451 2.0451 1.9981 1.9981 1.7381 1.7381 1.4668 0.9821 0.9821 0.8007 0.8007 0.6108 0.6108 0.6563 0.6563 0.6037 0.5632 0.5632 0.4219 0.4219 0.1248 0.3633 0.3633 0.3304 0.3123 0.3123 0.1813 0.1659 0.1673 0.1691 0.1989 0.2071 0.3011 0.2311 0.2786 0.2711 0.2532 0.2498 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82471251 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403753.88736921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68867774 PAW double counting = 61504.05494920 -59882.31992467 entropy T*S EENTRO = -0.00089880 eigenvalues EBANDS = -2592.95938828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17625744 eV energy without entropy = -417.17535864 energy(sigma->0) = -417.17595784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.3291134E-02 (-0.9825933E-05) number of electron 674.0000009 magnetization -0.1151031 augmentation part 200.2148201 magnetization -0.0754799 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084536 electrons x Angstroem Tr[quadrupol] -14345.387850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 2.994215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79074E-02 rms(broyden)= 0.79072E-02 rms(prec ) = 0.89273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 23.2990 11.8826 2.7231 2.0511 2.0511 2.1577 2.1577 1.7681 1.7681 1.5247 1.0205 1.0205 0.8014 0.8014 0.6900 0.6900 0.6019 0.6019 0.5872 0.5872 0.5875 0.4503 0.4503 0.1248 0.3628 0.3628 0.1814 0.1659 0.1673 0.1691 0.3450 0.1991 0.2071 0.3174 0.3174 0.3003 0.3003 0.2311 0.2530 0.2498 0.2452 0.2721 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.64633314 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403754.98791592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69193512 PAW double counting = 61503.14797970 -59881.41412458 entropy T*S EENTRO = -0.00097747 eigenvalues EBANDS = -2591.68576262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17954857 eV energy without entropy = -417.17857110 energy(sigma->0) = -417.17922275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7947 total energy-change (2. order) :-0.1557786E-02 (-0.3623933E-05) number of electron 674.0000009 magnetization -0.0791221 augmentation part 200.2147754 magnetization -0.0471710 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.081242 electrons x Angstroem Tr[quadrupol] -14345.390594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 2.635159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63838E-02 rms(broyden)= 0.63836E-02 rms(prec ) = 0.72078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 23.1797 12.1171 2.0624 2.0624 2.5886 2.2291 2.2291 1.8013 1.8013 1.4471 1.1137 1.1137 0.8012 0.8012 0.7426 0.7426 0.6026 0.6026 0.6064 0.6064 0.5630 0.4973 0.4460 0.4460 0.1249 0.3651 0.3651 0.1814 0.1659 0.1673 0.1691 0.1991 0.2071 0.3206 0.3206 0.3152 0.3013 0.2871 0.2311 0.2713 0.2452 0.2496 0.2561 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28729338 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403755.59062838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69281380 PAW double counting = 61502.66872426 -59880.94207223 entropy T*S EENTRO = -0.00101571 eigenvalues EBANDS = -2590.71920554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18110636 eV energy without entropy = -417.18009065 energy(sigma->0) = -417.18076779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7547 total energy-change (2. order) :-0.1012139E-02 (-0.2849346E-05) number of electron 674.0000009 magnetization -0.0143506 augmentation part 200.2149219 magnetization 0.0087670 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.078442 electrons x Angstroem Tr[quadrupol] -14345.393506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 2.310290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42667E-02 rms(broyden)= 0.42666E-02 rms(prec ) = 0.46765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 18.3349 12.4233 2.5191 1.6883 1.6883 2.0598 2.0598 1.9622 1.3114 1.0668 0.8283 0.8283 0.6544 0.6544 0.7397 0.6538 0.6538 0.6569 0.4815 0.4352 0.4352 0.1122 0.3803 0.3803 0.3603 0.1791 0.1659 0.1670 0.1688 0.3279 0.2070 0.3062 0.2963 0.2347 0.2807 0.2735 0.2594 0.2507 0.2446 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96243712 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403756.18232904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69385551 PAW double counting = 61502.44401160 -59880.72512296 entropy T*S EENTRO = -0.00103267 eigenvalues EBANDS = -2589.79692211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18211850 eV energy without entropy = -417.18108583 energy(sigma->0) = -417.18177427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7197 total energy-change (2. order) : 0.3228830E-03 (-0.2729175E-05) number of electron 674.0000009 magnetization -0.0346465 augmentation part 200.2146290 magnetization -0.0257679 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.076295 electrons x Angstroem Tr[quadrupol] -14345.397089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 2.019405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22336E-02 rms(broyden)= 0.22332E-02 rms(prec ) = 0.26605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 18.1654 12.4453 2.5501 1.7767 1.7767 2.2122 2.2122 1.9862 1.3036 1.1246 0.8219 0.8219 0.6384 0.6384 0.7188 0.7188 0.6678 0.6678 0.1089 0.4809 0.4290 0.4290 0.4447 0.3819 0.3819 0.3464 0.3274 0.1788 0.1689 0.1668 0.1659 0.2067 0.3029 0.2955 0.2801 0.2740 0.2339 0.2613 0.2489 0.2447 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67156203 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403756.84014694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69774545 PAW double counting = 61502.39968544 -59880.67911166 entropy T*S EENTRO = -0.00103666 eigenvalues EBANDS = -2588.85347734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18179562 eV energy without entropy = -417.18075895 energy(sigma->0) = -417.18145006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6613 total energy-change (2. order) :-0.6166787E-03 (-0.9025401E-06) number of electron 674.0000009 magnetization -0.0100098 augmentation part 200.2146098 magnetization 0.0021827 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.075161 electrons x Angstroem Tr[quadrupol] -14345.391490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.765137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20294E-02 rms(broyden)= 0.20291E-02 rms(prec ) = 0.23163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 18.2569 12.5507 2.9083 2.4854 2.1679 1.9734 1.6044 1.6044 1.1586 0.9247 0.9247 1.0099 1.0099 0.7987 0.7987 0.6761 0.6761 0.6454 0.5390 0.4872 0.4357 0.4357 0.1081 0.3820 0.3745 0.3745 0.1787 0.1688 0.1659 0.1671 0.2051 0.3269 0.3161 0.2233 0.2992 0.2861 0.2757 0.2723 0.2578 0.2490 0.2454 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41729915 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403757.10812293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69790760 PAW double counting = 61502.03054957 -59880.31038640 entropy T*S EENTRO = -0.00103462 eigenvalues EBANDS = -2588.33160873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18241229 eV energy without entropy = -417.18137767 energy(sigma->0) = -417.18206742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6820 total energy-change (2. order) :-0.3904525E-03 (-0.1071130E-05) number of electron 674.0000009 magnetization -0.0084171 augmentation part 200.2143248 magnetization -0.0032474 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.073469 electrons x Angstroem Tr[quadrupol] -14345.383261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 1.287007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10278E-02 rms(broyden)= 0.10272E-02 rms(prec ) = 0.10880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 18.2518 12.5504 3.1902 2.5391 2.1770 1.9837 1.6127 1.6127 1.0754 1.0754 1.1508 0.9094 0.9094 0.8941 0.8941 0.6508 0.6508 0.6230 0.6230 0.1057 0.5072 0.4793 0.4313 0.4313 0.3778 0.3778 0.3503 0.1778 0.1688 0.1667 0.1659 0.2016 0.3267 0.2209 0.3119 0.2992 0.2836 0.2740 0.2686 0.2580 0.2488 0.2452 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93917618 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403757.76990010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70023279 PAW double counting = 61501.85847329 -59880.13883865 entropy T*S EENTRO = -0.00104158 eigenvalues EBANDS = -2587.19388874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18280275 eV energy without entropy = -417.18176117 energy(sigma->0) = -417.18245555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6180 total energy-change (2. order) :-0.2566277E-03 (-0.3697980E-06) number of electron 674.0000009 magnetization -0.0122281 augmentation part 200.2142440 magnetization -0.0082327 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.072912 electrons x Angstroem Tr[quadrupol] -14345.355000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 0.624617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81140E-03 rms(broyden)= 0.81068E-03 rms(prec ) = 0.86900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 18.1088 12.5418 3.4558 2.6236 2.2829 1.9551 1.5796 1.5796 1.2597 1.2597 1.1292 1.0311 0.9003 0.9003 0.8260 0.6512 0.6512 0.6831 0.6831 0.5519 0.4886 0.1057 0.4275 0.4275 0.3762 0.3762 0.3724 0.1777 0.1688 0.1668 0.1659 0.2015 0.2201 0.3258 0.3258 0.3001 0.2973 0.2784 0.2741 0.2678 0.2562 0.2489 0.2455 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27678850 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.03659163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70102052 PAW double counting = 61501.76871603 -59880.04930571 entropy T*S EENTRO = -0.00104090 eigenvalues EBANDS = -2586.26563024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18305937 eV energy without entropy = -417.18201847 energy(sigma->0) = -417.18271241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5385 total energy-change (2. order) :-0.2912626E-03 (-0.2864752E-06) number of electron 674.0000009 magnetization -0.0090439 augmentation part 200.2142768 magnetization -0.0045905 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.070805 electrons x Angstroem Tr[quadrupol] -14345.494779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 3.352892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17900E-02 rms(broyden)= 0.17896E-02 rms(prec ) = 0.24841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 11.7845 11.7845 3.4818 2.3387 2.3387 1.6891 1.6891 1.7284 1.7284 1.1513 0.7841 0.7841 0.8834 0.7923 0.5939 0.5939 0.6805 0.6805 0.5540 0.5540 0.0627 0.4155 0.4155 0.3879 0.1770 0.1689 0.1667 0.1658 0.2077 0.3398 0.3398 0.3265 0.3079 0.2938 0.2788 0.2690 0.2532 0.2482 0.2415 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00507219 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.18811036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70126640 PAW double counting = 61501.74262711 -59880.02356567 entropy T*S EENTRO = -0.00104207 eigenvalues EBANDS = -2588.84258229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18335064 eV energy without entropy = -417.18230856 energy(sigma->0) = -417.18300328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4985 total energy-change (2. order) :-0.2208177E-03 (-0.2003401E-06) number of electron 674.0000009 magnetization -0.0069129 augmentation part 200.2143005 magnetization -0.0036876 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.069440 electrons x Angstroem Tr[quadrupol] -14345.549213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 4.324181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16679E-02 rms(broyden)= 0.16675E-02 rms(prec ) = 0.23871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 11.8256 11.8256 4.0598 2.2539 2.1589 2.1589 1.5605 1.5605 1.8044 1.1213 0.8888 0.8888 0.8926 0.5967 0.5967 0.7726 0.6899 0.6899 0.5796 0.5796 0.0526 0.4043 0.4043 0.4033 0.3507 0.3507 0.1773 0.1689 0.1657 0.1667 0.2075 0.3270 0.3143 0.3068 0.2894 0.2773 0.2692 0.2531 0.2482 0.2415 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97636705 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.33471233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70157212 PAW double counting = 61501.72163145 -59880.00307227 entropy T*S EENTRO = -0.00104242 eigenvalues EBANDS = -2589.66729912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18357145 eV energy without entropy = -417.18252903 energy(sigma->0) = -417.18322398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1232388E-03 (-0.9103660E-07) number of electron 674.0000009 magnetization 0.0011833 augmentation part 200.2142766 magnetization 0.0035765 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.069003 electrons x Angstroem Tr[quadrupol] -14345.572275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 4.708723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11183E-02 rms(broyden)= 0.11178E-02 rms(prec ) = 0.15522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 12.3782 12.3782 4.9500 2.4942 2.1830 2.1830 1.7844 1.3699 1.3699 1.2248 1.2248 0.8936 0.7489 0.7489 0.7976 0.6022 0.6022 0.6806 0.6544 0.5376 0.5376 0.0567 0.4121 0.3957 0.3957 0.3506 0.3506 0.1773 0.1687 0.1657 0.1667 0.2085 0.3277 0.3118 0.3023 0.2848 0.2756 0.2683 0.2392 0.2438 0.2476 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36091033 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.43669704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70184374 PAW double counting = 61501.68806276 -59879.96965140 entropy T*S EENTRO = -0.00104451 eigenvalues EBANDS = -2589.95010264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18369469 eV energy without entropy = -417.18265019 energy(sigma->0) = -417.18334652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5541 total energy-change (2. order) :-0.2030002E-03 (-0.2218454E-06) number of electron 674.0000009 magnetization 0.0003804 augmentation part 200.2142846 magnetization 0.0007635 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.069220 electrons x Angstroem Tr[quadrupol] -14345.575148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 4.723564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71543E-03 rms(broyden)= 0.71451E-03 rms(prec ) = 0.96062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 12.4027 12.4027 5.0130 2.4796 2.3003 2.3003 1.4364 1.4364 1.5539 1.5539 1.1375 0.8022 0.8022 0.9422 0.6120 0.6120 0.7739 0.7078 0.6595 0.0249 0.5956 0.5573 0.4354 0.3941 0.3941 0.3606 0.3606 0.1775 0.1657 0.1687 0.1667 0.2075 0.3259 0.3192 0.2397 0.2437 0.2487 0.2487 0.3023 0.2677 0.2740 0.2858 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37575111 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.57679763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70225835 PAW double counting = 61501.71290627 -59879.99486026 entropy T*S EENTRO = -0.00103975 eigenvalues EBANDS = -2589.82509985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18389769 eV energy without entropy = -417.18285794 energy(sigma->0) = -417.18355111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4410 total energy-change (2. order) :-0.1980233E-03 (-0.1282947E-06) number of electron 674.0000009 magnetization -0.0001696 augmentation part 200.2143170 magnetization 0.0004056 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.069776 electrons x Angstroem Tr[quadrupol] -14345.563206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 4.553305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13182E-02 rms(broyden)= 0.13177E-02 rms(prec ) = 0.19171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 12.4564 12.4564 5.1153 2.4128 2.4128 2.3900 1.4534 1.4534 1.5747 1.5747 1.0970 0.8383 0.8383 0.9204 0.6311 0.6311 0.7485 0.7485 0.7086 0.0238 0.6497 0.5605 0.4629 0.4629 0.1773 0.1689 0.1658 0.1667 0.3882 0.2025 0.3583 0.3583 0.3332 0.3212 0.3212 0.2206 0.3006 0.2926 0.2768 0.2681 0.2532 0.2484 0.2484 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.20548979 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.59119396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70216737 PAW double counting = 61501.75933794 -59880.04132248 entropy T*S EENTRO = -0.00103666 eigenvalues EBANDS = -2589.64052178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18409572 eV energy without entropy = -417.18305906 energy(sigma->0) = -417.18375016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2756 total energy-change (2. order) :-0.7268598E-04 (-0.2230844E-07) number of electron 674.0000009 magnetization -0.0005575 augmentation part 200.2143406 magnetization 0.0001136 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.069907 electrons x Angstroem Tr[quadrupol] -14345.550770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 4.353255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E-02 rms(broyden)= 0.11200E-02 rms(prec ) = 0.16241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 12.2793 7.4410 4.8278 2.4693 2.1895 1.8260 1.6724 1.6724 1.0887 0.6752 0.6752 0.7741 0.7741 0.9361 0.9361 0.0202 0.7354 0.6619 0.6619 0.6267 0.4791 0.4791 0.4263 0.3614 0.3614 0.1700 0.1658 0.1668 0.2092 0.2092 0.3289 0.3015 0.3015 0.2975 0.2847 0.2709 0.2611 0.2450 0.2450 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00543920 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.58247425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70203452 PAW double counting = 61501.75383995 -59880.03572761 entropy T*S EENTRO = -0.00103504 eigenvalues EBANDS = -2589.44922923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18416840 eV energy without entropy = -417.18313337 energy(sigma->0) = -417.18382339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) :-0.9737784E-04 (-0.3479653E-07) number of electron 674.0000009 magnetization -0.0046653 augmentation part 200.2143007 magnetization -0.0039119 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.069995 electrons x Angstroem Tr[quadrupol] -14345.537795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 4.149892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63144E-03 rms(broyden)= 0.63054E-03 rms(prec ) = 0.90709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 12.4544 6.2476 6.2476 2.8717 2.2709 2.0449 1.6417 1.6417 1.2205 0.6765 0.6765 0.7595 0.7595 0.9163 0.9163 0.0199 0.7387 0.6808 0.6808 0.6332 0.5569 0.4766 0.4766 0.3949 0.3694 0.1700 0.1656 0.1667 0.1877 0.3486 0.2132 0.3245 0.3007 0.3007 0.2451 0.2451 0.2484 0.2607 0.2851 0.2740 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80207609 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.58534985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70200933 PAW double counting = 61501.77633873 -59880.05814365 entropy T*S EENTRO = -0.00103836 eigenvalues EBANDS = -2589.24314213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18426578 eV energy without entropy = -417.18322742 energy(sigma->0) = -417.18391966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3289 total energy-change (2. order) :-0.1334117E-03 (-0.4918377E-07) number of electron 674.0000009 magnetization -0.0058253 augmentation part 200.2143113 magnetization -0.0042335 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.070218 electrons x Angstroem Tr[quadrupol] -14345.524190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 3.953639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48426E-03 rms(broyden)= 0.48309E-03 rms(prec ) = 0.64696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 12.5258 6.7769 6.7769 2.9879 2.2845 2.1867 1.5998 1.5998 1.3089 0.6780 0.6780 1.0192 0.7527 0.7527 0.8901 0.7717 0.6951 0.6951 0.0216 0.6648 0.6118 0.4709 0.4709 0.4544 0.3744 0.1698 0.1657 0.1665 0.1890 0.3490 0.2121 0.3331 0.3211 0.2974 0.2974 0.2877 0.2443 0.2443 0.2475 0.2602 0.2669 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60582174 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.57528221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70184020 PAW double counting = 61501.75808988 -59880.03971267 entropy T*S EENTRO = -0.00103684 eigenvalues EBANDS = -2589.05710335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18439919 eV energy without entropy = -417.18336235 energy(sigma->0) = -417.18405358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3047 total energy-change (2. order) :-0.7306665E-04 (-0.3215771E-07) number of electron 674.0000009 magnetization -0.0039382 augmentation part 200.2143035 magnetization -0.0022025 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.070358 electrons x Angstroem Tr[quadrupol] -14345.511330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction 3.751556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34710E-03 rms(broyden)= 0.34546E-03 rms(prec ) = 0.39506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 12.5764 7.1991 7.1991 3.1012 2.2771 2.1877 1.6745 1.6745 1.4103 1.0751 0.7146 0.7146 0.8728 0.8728 0.7411 0.7411 0.7163 0.7163 0.6527 0.6527 0.0232 0.5317 0.4628 0.4628 0.3758 0.1699 0.1658 0.1667 0.3618 0.1885 0.2113 0.2113 0.3404 0.3191 0.3191 0.2999 0.2867 0.2443 0.2443 0.2635 0.2635 0.2694 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40373847 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.57162197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70176293 PAW double counting = 61501.73413922 -59880.01568498 entropy T*S EENTRO = -0.00103755 eigenvalues EBANDS = -2588.85875244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18447226 eV energy without entropy = -417.18343471 energy(sigma->0) = -417.18412641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3031 total energy-change (2. order) :-0.4364805E-04 (-0.3240260E-07) number of electron 674.0000009 magnetization -0.0045977 augmentation part 200.2142728 magnetization -0.0034167 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.070524 electrons x Angstroem Tr[quadrupol] -14345.499286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 3.550022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26586E-03 rms(broyden)= 0.26374E-03 rms(prec ) = 0.33384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 12.8334 7.5777 7.5777 3.1171 2.3436 2.1991 1.5602 1.5602 1.4366 1.1456 0.7306 0.7306 0.9563 0.9563 0.7334 0.7334 0.7681 0.6771 0.6771 0.0215 0.6655 0.5853 0.4768 0.4768 0.4544 0.1662 0.1667 0.1697 0.1726 0.1959 0.3668 0.3626 0.2142 0.3319 0.3188 0.3188 0.2986 0.2861 0.2641 0.2641 0.2694 0.2447 0.2447 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20220411 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.58211219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70180345 PAW double counting = 61501.74040788 -59880.02189283 entropy T*S EENTRO = -0.00103761 eigenvalues EBANDS = -2588.64687279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18451591 eV energy without entropy = -417.18347830 energy(sigma->0) = -417.18417004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2692 total energy-change (2. order) :-0.2989123E-04 (-0.1699820E-07) number of electron 674.0000009 magnetization -0.0023503 augmentation part 200.2142678 magnetization -0.0010880 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.070658 electrons x Angstroem Tr[quadrupol] -14345.487198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 3.345946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21871E-03 rms(broyden)= 0.21612E-03 rms(prec ) = 0.23313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 11.7512 8.1900 5.0781 3.0403 2.3676 1.8651 1.7203 1.4665 1.1675 1.1675 0.9710 0.8608 0.8608 0.9128 0.0201 0.5074 0.5074 0.6946 0.6353 0.6353 0.5643 0.4293 0.3474 0.3474 0.3763 0.1676 0.1658 0.1752 0.1921 0.3448 0.3357 0.3190 0.2255 0.3017 0.2919 0.2738 0.2638 0.2532 0.2477 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99812714 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.56923629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70173765 PAW double counting = 61501.71929754 -59880.00073560 entropy T*S EENTRO = -0.00103835 eigenvalues EBANDS = -2588.45568195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18454580 eV energy without entropy = -417.18350745 energy(sigma->0) = -417.18419968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2702 total energy-change (2. order) :-0.1834981E-04 (-0.1760546E-07) number of electron 674.0000009 magnetization -0.0009606 augmentation part 200.2142585 magnetization -0.0003411 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.070838 electrons x Angstroem Tr[quadrupol] -14345.464416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 2.931757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14273E-03 rms(broyden)= 0.13873E-03 rms(prec ) = 0.18007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 11.7527 8.1679 5.7541 3.0790 2.3937 1.9051 1.8681 1.4928 1.2553 1.2553 0.9654 0.8615 0.8615 0.8612 0.5179 0.5179 0.7047 0.6427 0.6427 0.0205 0.5801 0.4353 0.3970 0.3536 0.3536 0.1678 0.1657 0.1749 0.1951 0.3611 0.3480 0.3345 0.3154 0.2246 0.3008 0.2917 0.2734 0.2638 0.2449 0.2477 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58393692 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.55857727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70171014 PAW double counting = 61501.73162061 -59880.01318294 entropy T*S EENTRO = -0.00103855 eigenvalues EBANDS = -2588.05201714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18456415 eV energy without entropy = -417.18352560 energy(sigma->0) = -417.18421796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2716 total energy-change (2. order) :-0.1329376E-04 (-0.1980782E-07) number of electron 674.0000009 magnetization -0.0009965 augmentation part 200.2142432 magnetization -0.0007612 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.071012 electrons x Angstroem Tr[quadrupol] -14345.366971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 1.032087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15846E-03 rms(broyden)= 0.15487E-03 rms(prec ) = 0.22160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 11.7779 8.2023 6.0979 3.0924 2.4827 2.0583 1.8629 1.5356 1.2576 1.2576 1.0477 0.8672 0.8672 0.8718 0.8091 0.5345 0.5345 0.6651 0.6651 0.6618 0.0185 0.5220 0.4248 0.3471 0.3471 0.3717 0.1678 0.1659 0.1732 0.1941 0.3464 0.3349 0.3180 0.2242 0.3000 0.2935 0.2447 0.2472 0.2534 0.2758 0.2696 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68426657 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.56356435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70172824 PAW double counting = 61501.72344138 -59880.00501137 entropy T*S EENTRO = -0.00103922 eigenvalues EBANDS = -2586.14738276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18457744 eV energy without entropy = -417.18353823 energy(sigma->0) = -417.18423104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2659 total energy-change (2. order) :-0.9386538E-05 (-0.1645325E-07) number of electron 674.0000009 magnetization -0.0009965 augmentation part 200.2142432 magnetization -0.0007612 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.070942 electrons x Angstroem Tr[quadrupol] -14345.334106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 0.396075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04825505 Ewald energy TEWEN = 353894.47235075 -Hartree energ DENC = -403758.55449925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70167743 PAW double counting = 61501.72410697 -59880.00572664 entropy T*S EENTRO = -0.00103984 eigenvalues EBANDS = -2585.52034461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18458683 eV energy without entropy = -417.18354699 energy(sigma->0) = -417.18424022 -------------------------------------------------------------------------------------------------------- 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 -73.9420 2 -73.9339 3 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5.2033 0.00000 407 5.2099 0.00000 408 5.2376 0.00000 409 5.2777 0.00000 410 5.3024 0.00000 411 5.3307 0.00000 412 5.3389 0.00000 413 5.6149 0.00000 414 5.6617 0.00000 415 5.7219 0.00000 416 5.7415 0.00000 417 5.7979 0.00000 418 5.8335 0.00000 419 5.8605 0.00000 420 5.8644 0.00000 421 6.1022 0.00000 422 6.1091 0.00000 423 6.2327 0.00000 424 6.2856 0.00000 425 6.3207 0.00000 426 6.3599 0.00000 427 6.3843 0.00000 428 6.4227 0.00000 429 6.4805 0.00000 430 6.5671 0.00000 431 6.7706 0.00000 432 6.8393 0.00000 433 6.8608 0.00000 434 6.8710 0.00000 435 6.8957 0.00000 436 6.9716 0.00000 437 7.0404 0.00000 438 7.0886 0.00000 439 7.1056 0.00000 440 7.1181 0.00000 441 7.2410 0.00000 442 7.2851 0.00000 443 7.3514 0.00000 444 7.3691 0.00000 445 7.4197 0.00000 446 7.4452 0.00000 447 7.5078 0.00000 448 7.5468 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3719 1.00000 2 -20.9607 1.00000 3 -20.7951 1.00000 4 -20.4133 1.00000 5 -12.2945 1.00000 6 -9.7831 1.00000 7 -9.6395 1.00000 8 -8.9634 1.00000 9 -8.6125 1.00000 10 -8.3527 1.00000 11 -8.3510 1.00000 12 -8.2876 1.00000 13 -7.6522 1.00000 14 -7.4639 1.00000 15 -7.4609 1.00000 16 -7.3343 1.00000 17 -7.2336 1.00000 18 -7.1422 1.00000 19 -7.1320 1.00000 20 -7.1259 1.00000 21 -7.1192 1.00000 22 -7.0499 1.00000 23 -6.9475 1.00000 24 -6.9428 1.00000 25 -6.8912 1.00000 26 -6.8023 1.00000 27 -6.7895 1.00000 28 -6.7882 1.00000 29 -6.7524 1.00000 30 -6.7226 1.00000 31 -6.7200 1.00000 32 -6.6217 1.00000 33 -6.6159 1.00000 34 -6.5851 1.00000 35 -6.5074 1.00000 36 -6.5054 1.00000 37 -6.4970 1.00000 38 -6.4004 1.00000 39 -6.3905 1.00000 40 -6.3873 1.00000 41 -6.3667 1.00000 42 -6.3591 1.00000 43 -6.3531 1.00000 44 -6.2538 1.00000 45 -6.2474 1.00000 46 -6.2401 1.00000 47 -6.2042 1.00000 48 -6.1500 1.00000 49 -6.1415 1.00000 50 -6.0769 1.00000 51 -6.0743 1.00000 52 -6.0533 1.00000 53 -6.0472 1.00000 54 -6.0298 1.00000 55 -6.0250 1.00000 56 -6.0183 1.00000 57 -6.0018 1.00000 58 -5.9875 1.00000 59 -5.9836 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72131 E6 (eV) : -19.9456 E8 (eV) : -17.7757 % 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 389344.62871388837.98839************ -330.47514 -208.86448 -40.04787 Hartree399581.09551399188.94320************ -232.91354 -177.93219 16.19119 E(xc) -2991.00301 -2991.33755 -3009.35530 -0.39170 -0.13476 -0.29915 Local ************************807147.55025 542.20080 386.89420 13.31110 n-local 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-.164E+02 -.342E-04 -.826E-04 0.105E-02 ----------------------------------------------------------------------------------------------- -.736E+02 -.301E+02 0.190E+02 0.568E-13 0.497E-12 0.255E-10 0.736E+02 0.301E+02 -.188E+02 0.249E-03 -.437E-03 -.255E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00175 6.36558 0.01953 0.000569 -0.001891 -0.005461 9.61868 8.76667 0.01706 -0.001939 0.001416 -0.003891 8.23220 6.36656 0.01853 0.001516 -0.001016 -0.004150 6.84451 8.76693 0.02656 0.004083 -0.000817 -0.001590 12.38708 3.96440 0.02071 0.000437 -0.000653 -0.003646 11.00368 1.56245 0.03071 0.000858 0.001139 -0.003399 9.61766 3.96435 0.02167 0.001328 0.000080 -0.003592 2.68829 1.56534 0.01894 0.002095 -0.005365 -0.008978 15.16037 8.76632 0.03239 0.003371 0.000598 -0.000144 13.77229 6.36726 0.01685 0.002775 -0.000937 -0.001280 12.38729 8.76616 0.02422 0.002312 0.000105 -0.000585 5.45921 6.36612 0.01600 0.003806 0.001359 -0.001852 8.23084 1.56289 0.02651 0.002814 0.000866 -0.002565 6.84659 3.96395 0.02033 0.003598 -0.000128 -0.005936 5.45990 1.56303 0.02428 -0.000139 -0.001971 -0.011672 4.07330 3.96422 0.01475 0.000952 0.000145 -0.008243 12.38754 7.16051 2.31660 -0.000476 -0.000900 -0.005382 11.00258 4.75709 2.31672 -0.007887 0.003500 0.008923 9.61709 7.16406 2.31375 0.000108 -0.002328 -0.003330 13.77416 4.75983 2.30717 0.002632 0.000068 -0.004369 11.00278 9.56069 2.32314 -0.002414 0.000853 -0.007038 4.07489 2.36037 2.31491 -0.002749 -0.002104 -0.007219 8.23356 9.56481 2.31433 -0.001331 -0.014745 0.014024 12.39255 2.35709 2.32139 -0.004195 -0.003258 -0.009294 8.23080 4.76076 2.31300 -0.002013 0.003856 0.004275 6.84355 7.16092 2.31551 0.001339 -0.004726 0.007217 5.45849 4.75949 2.30700 0.002760 0.002696 -0.001558 15.16079 7.15853 2.31782 0.004387 -0.000473 0.002857 9.61919 2.35553 2.32151 -0.000120 0.004508 0.004622 13.77353 9.56005 2.32647 0.001513 0.000609 -0.000489 6.84482 2.35857 2.31992 -0.000338 -0.000044 -0.011550 16.54719 9.55352 2.33544 0.002946 -0.002865 -0.003134 5.46035 3.15174 4.56849 -0.000468 -0.002777 -0.021294 4.06958 5.55255 4.55556 -0.002873 -0.003994 -0.004719 2.68208 3.15177 4.57081 -0.011468 -0.003324 -0.019365 12.38309 5.55005 4.56643 -0.005500 0.001771 -0.010041 6.84621 0.75615 4.58464 0.002159 0.000356 -0.013145 11.00174 7.95581 4.57874 0.002778 -0.004045 -0.010737 4.07180 0.75669 4.57967 -0.004220 -0.005446 -0.010899 13.77302 7.96047 4.57684 -0.000615 0.001382 -0.006983 9.61761 5.55301 4.56938 0.001140 -0.014136 0.000040 8.23893 3.15154 4.57154 0.003646 0.000938 0.001915 6.84455 5.55482 4.56299 -0.015582 -0.009094 -0.005392 11.00122 3.14833 4.58060 -0.013226 0.007719 0.002451 8.23059 7.96316 4.56831 -0.000954 -0.001341 -0.011294 1.29889 0.75286 4.58426 -0.004436 -0.006497 -0.007968 5.45866 7.94579 4.59578 -0.002287 -0.003297 0.001884 9.61784 0.75148 4.58952 0.001705 -0.000140 -0.010597 6.85048 3.93444 6.84689 -0.007276 -0.019270 -0.004158 5.45702 1.54458 6.88077 -0.007003 -0.017306 -0.015083 4.05366 3.93198 6.83421 -0.006181 -0.010190 -0.015086 8.22973 1.54784 6.88790 0.002849 -0.003283 0.008608 5.45236 6.33973 6.86292 -0.007995 -0.013440 0.027925 15.15266 8.75296 6.89036 -0.003726 -0.000335 -0.009144 13.75137 6.35682 6.84021 -0.009100 -0.007638 -0.009809 12.38269 8.75496 6.88330 -0.004673 -0.001636 -0.012619 2.67892 1.54267 6.88091 -0.004105 -0.007480 -0.018977 12.37552 3.94801 6.87387 -0.005842 -0.001844 -0.010482 10.99647 1.54895 6.88816 0.000402 -0.000224 -0.014881 9.61482 3.94888 6.88845 -0.015618 0.000584 0.079869 9.61368 8.75191 6.87636 0.007047 0.003836 -0.001337 8.24086 6.35733 6.84502 0.007205 0.017249 -0.039569 6.84675 8.75167 6.88176 -0.011249 -0.000990 0.000975 10.99828 6.35170 6.87443 -0.003782 -0.006251 0.003838 8.43553 3.39272 9.61234 0.089251 -0.699316 0.235562 8.25533 5.29385 8.91488 -0.030727 0.097248 0.518856 5.52395 4.89191 9.62402 -0.000530 0.024933 0.077884 4.70258 6.19712 9.60067 -0.132656 0.042897 0.097179 7.60160 5.42891 9.68042 0.240445 0.106429 0.098211 4.74145 5.31025 9.19728 0.023908 0.166658 0.051088 8.49129 3.30114 10.60395 0.228914 0.053974 -0.696094 6.40226 4.39514 11.47203 0.267304 0.015526 0.191006 7.80644 4.66261 11.16930 -0.589259 0.324212 -0.339193 ----------------------------------------------------------------------------------- total drift: -0.000239 -0.000104 -0.006496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9058934876 eV energy without entropy= -454.9048536496 energy(sigma->0) = -454.90554687 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 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 0.273 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 7.780 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 7.201 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 1.135 0.620 0.344 2.099 66 1.116 0.633 0.319 2.068 67 1.151 0.644 0.348 2.144 68 1.177 0.627 0.352 2.156 69 0.151 0.631 0.000 0.783 70 0.148 0.639 0.000 0.787 71 0.151 0.633 0.000 0.783 72 0.154 0.626 0.000 0.780 73 0.522 0.671 0.097 1.291 -------------------------------------------------- tot 29.39 21.33 462.30 513.01 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): 6195.342 User time (sec): 4928.705 System time (sec): 1266.637 Elapsed time (sec): 6199.292 Maximum memory used (kb): 211620. Average memory used (kb): N/A Minor page faults: 349824 Major page faults: 7 Voluntary context switches: 3185