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 13:44:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 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 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 29 2.78 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 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 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- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 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 33 2.77 41 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 23 2.76 19 2.76 46 2.76 39 2.77 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.80 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78 47 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.76 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 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.77 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 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.78 63 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.77 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 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80 36 2.81 65 0.584 0.354 0.331- 71 0.99 66 2.03 66 0.468 0.552 0.307- 69 1.01 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 0.97 67 1.54 69 0.404 0.565 0.333- 66 1.01 70 0.151 0.553 0.317- 68 0.97 67 0.98 71 0.595 0.344 0.365- 65 0.99 72 0.348 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) 0.660828290 0.662976590 0.000673010 0.411041540 0.913050640 0.000585260 0.410975890 0.663079020 0.000643320 0.160812640 0.913075540 0.000918090 0.910818570 0.412892700 0.000712960 0.911126120 0.162728700 0.001057360 0.661034610 0.412888630 0.000749980 0.160960160 0.163023570 0.000651720 0.910902800 0.913013730 0.001116680 0.910632330 0.663152170 0.000581060 0.660789360 0.912996150 0.000832320 0.160881170 0.663035830 0.000554800 0.661005170 0.162773380 0.000913700 0.411117890 0.412843560 0.000701480 0.411066840 0.162788640 0.000835320 0.160957420 0.412872700 0.000508780 0.744423680 0.745768450 0.079740550 0.744660160 0.495453680 0.079749830 0.494361980 0.746135150 0.079643750 0.994506660 0.495736370 0.079412840 0.494537370 0.995744210 0.079963920 0.244626170 0.245828980 0.079683890 0.244557470 0.996164040 0.079666510 0.995014510 0.245481110 0.079901850 0.494474700 0.495831420 0.079618950 0.244356640 0.745804960 0.079705590 0.244486940 0.495696040 0.079410680 0.994668620 0.745559100 0.079784430 0.744952240 0.245324140 0.079911180 0.744479090 0.995679410 0.080080620 0.494557810 0.245642260 0.079855070 0.994999020 0.994993920 0.080390100 0.328380430 0.328246240 0.157251650 0.077908040 0.578284820 0.156800960 0.077777140 0.328246460 0.157323730 0.827886870 0.578035780 0.157180760 0.578128860 0.078745650 0.157806750 0.578019620 0.828592160 0.157605220 0.327853210 0.078808090 0.157635340 0.827734690 0.829083790 0.157537650 0.578323820 0.578328720 0.157277620 0.579020320 0.328222350 0.157355760 0.328078380 0.578522750 0.157052930 0.828330030 0.327883270 0.157667890 0.327666140 0.829395810 0.157234430 0.077948160 0.078401930 0.157796690 0.078571080 0.827554830 0.158191970 0.828367320 0.078258870 0.157976050 0.413002730 0.409756170 0.235674150 0.411766710 0.160835970 0.236843480 0.160841190 0.409508790 0.235236170 0.661699780 0.161187770 0.237092470 0.161636700 0.660278900 0.236231630 0.910903970 0.911613270 0.237175290 0.909294860 0.662052000 0.235443960 0.660965780 0.911814820 0.236930930 0.161288790 0.160661770 0.236846950 0.910640480 0.411179080 0.236607150 0.911192960 0.161306920 0.237102490 0.661609080 0.411261230 0.237109000 0.411365580 0.911528170 0.236696760 0.412230800 0.662152050 0.235591210 0.161788880 0.911503420 0.236885240 0.661248720 0.661529780 0.236631090 0.583932220 0.353579340 0.330982040 0.468327820 0.551515450 0.306798180 0.243426720 0.509457280 0.331223470 0.101492170 0.645434870 0.330449620 0.404080720 0.564966380 0.333340260 0.151218510 0.553187600 0.316611510 0.594911610 0.343518240 0.364730570 0.347792010 0.458250300 0.394829380 0.460897360 0.485593540 0.384467390 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) 0.66082829 0.66297659 0.00067301 0.41104154 0.91305064 0.00058526 0.41097589 0.66307902 0.00064332 0.16081264 0.91307554 0.00091809 0.91081857 0.41289270 0.00071296 0.91112612 0.16272870 0.00105736 0.66103461 0.41288863 0.00074998 0.16096016 0.16302357 0.00065172 0.91090280 0.91301373 0.00111668 0.91063233 0.66315217 0.00058106 0.66078936 0.91299615 0.00083232 0.16088117 0.66303583 0.00055480 0.66100517 0.16277338 0.00091370 0.41111789 0.41284356 0.00070148 0.41106684 0.16278864 0.00083532 0.16095742 0.41287270 0.00050878 0.74442368 0.74576845 0.07974055 0.74466016 0.49545368 0.07974983 0.49436198 0.74613515 0.07964375 0.99450666 0.49573637 0.07941284 0.49453737 0.99574421 0.07996392 0.24462617 0.24582898 0.07968389 0.24455747 0.99616404 0.07966651 0.99501451 0.24548111 0.07990185 0.49447470 0.49583142 0.07961895 0.24435664 0.74580496 0.07970559 0.24448694 0.49569604 0.07941068 0.99466862 0.74555910 0.07978443 0.74495224 0.24532414 0.07991118 0.74447909 0.99567941 0.08008062 0.49455781 0.24564226 0.07985507 0.99499902 0.99499392 0.08039010 0.32838043 0.32824624 0.15725165 0.07790804 0.57828482 0.15680096 0.07777714 0.32824646 0.15732373 0.82788687 0.57803578 0.15718076 0.57812886 0.07874565 0.15780675 0.57801962 0.82859216 0.15760522 0.32785321 0.07880809 0.15763534 0.82773469 0.82908379 0.15753765 0.57832382 0.57832872 0.15727762 0.57902032 0.32822235 0.15735576 0.32807838 0.57852275 0.15705293 0.82833003 0.32788327 0.15766789 0.32766614 0.82939581 0.15723443 0.07794816 0.07840193 0.15779669 0.07857108 0.82755483 0.15819197 0.82836732 0.07825887 0.15797605 0.41300273 0.40975617 0.23567415 0.41176671 0.16083597 0.23684348 0.16084119 0.40950879 0.23523617 0.66169978 0.16118777 0.23709247 0.16163670 0.66027890 0.23623163 0.91090397 0.91161327 0.23717529 0.90929486 0.66205200 0.23544396 0.66096578 0.91181482 0.23693093 0.16128879 0.16066177 0.23684695 0.91064048 0.41117908 0.23660715 0.91119296 0.16130692 0.23710249 0.66160908 0.41126123 0.23710900 0.41136558 0.91152817 0.23669676 0.41223080 0.66215205 0.23559121 0.16178888 0.91150342 0.23688524 0.66124872 0.66152978 0.23663109 0.58393222 0.35357934 0.33098204 0.46832782 0.55151545 0.30679818 0.24342672 0.50945728 0.33122347 0.10149217 0.64543487 0.33044962 0.40408072 0.56496638 0.33334026 0.15121851 0.55318760 0.31661151 0.59491161 0.34351824 0.36473057 0.34779201 0.45825030 0.39482938 0.46089736 0.48559354 0.38446739 position of ions in cartesian coordinates (Angst): 11.00171331 6.36559376 0.01955256 9.61862563 8.76668882 0.01700321 8.23219285 6.36657725 0.01869000 6.84450117 8.76692790 0.02667273 12.38700296 3.96440423 0.02071321 11.00364136 1.56244551 0.03071886 9.61765090 3.96436515 0.02178873 2.68826186 1.56527672 0.01893404 15.16033224 8.76633443 0.03244225 13.77223875 6.36727960 0.01688119 12.38725238 8.76616563 0.02418090 5.45917857 6.36616256 0.01611828 8.23082337 1.56287451 0.02654519 6.84659967 3.96393241 0.02037969 5.45986699 1.56302103 0.02426806 4.07325739 3.96421220 0.01478129 12.38747940 7.16052281 2.31665534 11.00249406 4.75711647 2.31692495 9.61710341 7.16404369 2.31384307 13.77408400 4.75983073 2.30713457 11.00274304 9.56067413 2.32314478 4.07488601 2.36033586 2.31500923 8.23356849 9.56470514 2.31450430 12.39243721 2.35699578 2.32134149 8.23080716 4.76074335 2.31312257 6.84348911 7.16087336 2.31563967 5.45846769 4.75944350 2.30707182 15.16075920 7.15851273 2.31793016 9.61915197 2.35548862 2.32161255 13.77346238 9.56005195 2.32653519 6.84481774 2.35854306 2.31998242 16.54715152 9.55347019 2.33552633 5.46033690 3.15166817 4.56853978 4.06945097 5.55242266 4.55544615 2.68192480 3.15167028 4.57063388 12.38300983 5.55003150 4.56648025 6.84617867 0.75607921 4.58466677 11.00170343 7.95575766 4.57881184 4.07174400 0.75667873 4.57968690 13.77299447 7.96047806 4.57684877 9.61775345 5.55284417 4.56929427 8.23902356 3.15143879 4.57156443 6.84438317 5.55470716 4.56276648 11.00121542 3.14818310 4.58063256 8.23051472 7.96347394 4.56803950 1.29882046 0.75277897 4.58437451 5.45861762 7.94579770 4.59585834 9.61784872 0.75140538 4.58958535 6.85038191 3.93428872 6.84690259 5.45680185 1.54427240 6.88087445 4.05332110 3.93191349 6.83417821 8.22973469 1.54765022 6.88810821 5.45227215 6.33969179 6.86309873 15.15258183 8.75288786 6.89051433 13.75131161 6.35671628 6.84021501 12.38265969 8.75482305 6.88341508 2.67881283 1.54259981 6.88097526 12.37552913 3.94795084 6.87400849 10.99650084 1.54879424 6.88839931 9.61499859 3.94873961 6.88858844 9.61377850 8.75207077 6.87661188 8.24096730 6.35767691 6.84449298 6.84660967 8.75183313 6.88208767 10.99835426 6.35170216 6.87470400 8.43404648 3.39490485 9.61582671 8.24960093 5.29539559 8.91322724 5.52299787 4.89157254 9.62284083 4.70316871 6.19716630 9.60035862 7.61186438 5.42454518 9.68433869 4.74311157 5.31145079 9.19832815 8.50000067 3.29830283 10.59630292 6.39622200 4.39990687 11.47074596 7.80178543 4.66244398 11.16970515 -------------------------------------------------------------------------------------------------------- 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) : 0.4226253E+04 (-0.2538979E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14346.576569 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 = 1353.65849995 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404385.64949730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92095550 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00010959 eigenvalues EBANDS = 2472.38276489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.25313817 eV energy without entropy = 4226.25302858 energy(sigma->0) = 4226.25310164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331014E+04 (-0.3928817E+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] -14346.576569 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 = 1353.65849995 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404385.64949730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92095550 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00031646 eigenvalues EBANDS = -1858.63050242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.76055519 eV energy without entropy = -104.76023873 energy(sigma->0) = -104.76044970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3218021E+03 (-0.3015163E+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] -14346.576569 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 = 1353.65849995 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404385.64949730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92095550 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00654342 eigenvalues EBANDS = -2180.43942404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56261693 eV energy without entropy = -426.56916035 energy(sigma->0) = -426.56479807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8492023E+01 (-0.8390680E+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] -14346.576569 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 = 1353.65849995 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404385.64949730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92095550 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00968177 eigenvalues EBANDS = -2188.93458503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05463958 eV energy without entropy = -435.06432134 energy(sigma->0) = -435.05786683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2955827E+00 (-0.2946779E+00) number of electron 674.0000009 magnetization 69.7812106 augmentation part 188.7185302 magnetization 54.6792333 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14346.576569 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) = 0.99187E+01 rms(broyden)= 0.99182E+01 rms(prec ) = 0.99868E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849995 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404385.64949730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92095550 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00973038 eigenvalues EBANDS = -2189.23021632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.35022224 eV energy without entropy = -435.35995263 energy(sigma->0) = -435.35346570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9675 total energy-change (2. order) : 0.5744095E+02 (-0.1149807E+02) number of electron 674.0000010 magnetization 66.5435850 augmentation part 198.5427366 magnetization 47.9195212 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.141666 electrons x Angstroem Tr[quadrupol] -14337.161952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction 1.213518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67918E+01 rms(broyden)= 0.67917E+01 rms(prec ) = 0.70043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86525805 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403653.75186417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.51236348 PAW double counting = 52046.94157552 -50338.08079086 entropy T*S EENTRO = 0.00169548 eigenvalues EBANDS = -2783.48589517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.90927583 eV energy without entropy = -377.91097131 energy(sigma->0) = -377.90984099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10073 total energy-change (2. order) :-0.1442204E+03 (-0.1803994E+02) number of electron 674.0000010 magnetization 63.6946125 augmentation part 193.7902811 magnetization 52.3458556 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.142722 electrons x Angstroem Tr[quadrupol] -14357.662904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.134320 eV added-field ion interaction -43.927081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94264E+01 rms(broyden)= 0.94262E+01 rms(prec ) = 0.10884E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 1.3692 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.59092583 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404433.56425332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.46791580 PAW double counting = 57059.90043605 -55396.14859176 entropy T*S EENTRO = -0.00806834 eigenvalues EBANDS = -2043.45640184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.12965574 eV energy without entropy = -522.12158740 energy(sigma->0) = -522.12696629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.7794346E+02 (-0.7968378E+01) number of electron 674.0000010 magnetization 62.2765302 augmentation part 199.6081474 magnetization 48.9252274 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.075521 electrons x Angstroem Tr[quadrupol] -14351.959822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126027 eV added-field ion interaction 67.319836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64534E+01 rms(broyden)= 0.64530E+01 rms(prec ) = 0.81274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7986 1.6467 0.4963 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.84613601 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403929.52807446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45958703 PAW double counting = 60059.83070813 -58429.40076438 entropy T*S EENTRO = -0.00493935 eigenvalues EBANDS = -2551.47722819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18619337 eV energy without entropy = -444.18125402 energy(sigma->0) = -444.18454692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.9680306E+01 (-0.4383558E+01) number of electron 674.0000009 magnetization 60.1405277 augmentation part 199.8573513 magnetization 47.2604820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.229100 electrons x Angstroem Tr[quadrupol] -14340.027351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.145368 eV added-field ion interaction -58.999540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70425E+01 rms(broyden)= 0.70421E+01 rms(prec ) = 0.98422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8034 2.0716 0.7117 0.3041 0.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.50741933 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403728.45796504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81959775 PAW double counting = 60932.93468644 -59311.20382120 entropy T*S EENTRO = 0.01317790 eigenvalues EBANDS = -2627.56797644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.86649942 eV energy without entropy = -453.87967731 energy(sigma->0) = -453.87089205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) : 0.5540331E+02 (-0.4516948E+01) number of electron 674.0000010 magnetization 58.0675079 augmentation part 201.2957052 magnetization 39.9312168 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.130491 electrons x Angstroem Tr[quadrupol] -14352.132366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037389 eV added-field ion interaction 26.548728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44920E+01 rms(broyden)= 0.44916E+01 rms(prec ) = 0.53114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7491 2.2729 0.7554 0.3442 0.2676 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.16366578 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403934.26660708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.66134927 PAW double counting = 61898.80821393 -60285.56248636 entropy T*S EENTRO = 0.00149771 eigenvalues EBANDS = -2444.35720302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.46318795 eV energy without entropy = -398.46468565 energy(sigma->0) = -398.46368718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9618 total energy-change (2. order) : 0.2088152E+02 (-0.8110210E+00) number of electron 674.0000010 magnetization 57.1053483 augmentation part 201.1332411 magnetization 41.4875825 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.197927 electrons x Angstroem Tr[quadrupol] -14352.044334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001146 eV added-field ion interaction 4.057615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26084E+01 rms(broyden)= 0.26083E+01 rms(prec ) = 0.29111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 1.9920 0.7925 0.7925 0.2894 0.2894 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70879570 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403988.26679206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.02426717 PAW double counting = 62514.51305800 -60905.21973716 entropy T*S EENTRO = 0.00785598 eigenvalues EBANDS = -2343.43750113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.58167168 eV energy without entropy = -377.58952766 energy(sigma->0) = -377.58429034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.1340694E+01 (-0.5702500E+00) number of electron 674.0000010 magnetization 56.1399893 augmentation part 201.1287098 magnetization 40.9442637 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.164994 electrons x Angstroem Tr[quadrupol] -14350.108508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 3.874750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21866E+01 rms(broyden)= 0.21865E+01 rms(prec ) = 0.25581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6668 1.9235 0.8456 0.8456 0.4087 0.2684 0.2684 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52628062 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403949.46365826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.09601390 PAW double counting = 61858.31626275 -60240.03924561 entropy T*S EENTRO = -0.00525019 eigenvalues EBANDS = -2390.75976241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.24097736 eV energy without entropy = -376.23572717 energy(sigma->0) = -376.23922730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.3911463E+00 (-0.2262998E+00) number of electron 674.0000010 magnetization 54.7685422 augmentation part 200.9106472 magnetization 38.6128691 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.025770 electrons x Angstroem Tr[quadrupol] -14349.424876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.451405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13335E+01 rms(broyden)= 0.13334E+01 rms(prec ) = 0.14277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 1.9817 0.8925 0.8925 0.6664 0.2816 0.2816 0.1078 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10371238 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403949.37083557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.18101194 PAW double counting = 61794.67539876 -60174.76932617 entropy T*S EENTRO = -0.00165412 eigenvalues EBANDS = -2386.75652008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84983103 eV energy without entropy = -375.84817691 energy(sigma->0) = -375.84927966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.2565550E+01 (-0.1046962E+00) number of electron 674.0000010 magnetization 53.0803721 augmentation part 200.8390380 magnetization 36.7101134 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.167796 electrons x Angstroem Tr[quadrupol] -14349.469444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000824 eV added-field ion interaction -2.939281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11213E+01 rms(broyden)= 0.11213E+01 rms(prec ) = 0.12112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 2.0022 0.9817 0.9817 0.6452 0.1078 0.3038 0.3038 0.2397 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71222233 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403966.29471269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.80433968 PAW double counting = 61932.22104606 -60313.10903999 entropy T*S EENTRO = -0.01096135 eigenvalues EBANDS = -2365.82665699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.41538111 eV energy without entropy = -378.40441976 energy(sigma->0) = -378.41172732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.4692178E+01 (-0.1057993E+00) number of electron 674.0000010 magnetization 50.6800818 augmentation part 200.7447046 magnetization 34.1427800 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.219473 electrons x Angstroem Tr[quadrupol] -14349.721037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction -4.499331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11511E+01 rms(broyden)= 0.11510E+01 rms(prec ) = 0.13496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 1.9930 1.1039 1.1039 0.5513 0.5227 0.5227 0.2776 0.2776 0.1078 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15158650 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403986.32844298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.23841479 PAW double counting = 61952.24812316 -60332.44387200 entropy T*S EENTRO = 0.00217756 eigenvalues EBANDS = -2347.06392806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10755919 eV energy without entropy = -383.10973675 energy(sigma->0) = -383.10828505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.5328049E+01 (-0.2241853E+00) number of electron 674.0000010 magnetization 47.4075313 augmentation part 200.4030906 magnetization 31.9042391 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.080257 electrons x Angstroem Tr[quadrupol] -14350.375482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -1.405855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94298E+00 rms(broyden)= 0.94296E+00 rms(prec ) = 0.10070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7314 1.9787 1.4116 1.4116 0.9828 0.5779 0.5779 0.2815 0.2815 0.1078 0.2331 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24628381 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404016.19616644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.22853194 PAW double counting = 61857.46493468 -60235.40090049 entropy T*S EENTRO = 0.00606560 eigenvalues EBANDS = -2324.87273874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43560781 eV energy without entropy = -388.44167341 energy(sigma->0) = -388.43762968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.5718921E+01 (-0.1664460E+00) number of electron 674.0000010 magnetization 46.0783398 augmentation part 200.1699750 magnetization 31.3476144 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.083487 electrons x Angstroem Tr[quadrupol] -14351.063862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 1.213339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82985E+00 rms(broyden)= 0.82982E+00 rms(prec ) = 0.88590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 2.0107 1.4417 1.4417 1.0156 0.5246 0.5246 0.4212 0.1078 0.2810 0.2810 0.2002 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86546231 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404044.69291596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.54240944 PAW double counting = 61782.71318706 -60158.96133107 entropy T*S EENTRO = -0.00207474 eigenvalues EBANDS = -2302.70764804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.15452915 eV energy without entropy = -394.15245441 energy(sigma->0) = -394.15383757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) :-0.9954275E+00 (-0.2713065E-01) number of electron 674.0000010 magnetization 43.0657901 augmentation part 200.1319699 magnetization 28.5545483 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.071894 electrons x Angstroem Tr[quadrupol] -14351.106458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 0.830358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70066E+00 rms(broyden)= 0.70065E+00 rms(prec ) = 0.73360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 1.9893 1.9893 0.9861 0.9861 0.7659 0.7659 0.6572 0.1078 0.2804 0.2804 0.2870 0.2279 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48253380 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404048.58479702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.96025853 PAW double counting = 61775.61125561 -60151.73350424 entropy T*S EENTRO = -0.00414947 eigenvalues EBANDS = -2298.96993567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.14995662 eV energy without entropy = -395.14580715 energy(sigma->0) = -395.14857347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.2951873E+01 (-0.7670562E-01) number of electron 674.0000010 magnetization 40.2414883 augmentation part 200.1574054 magnetization 26.7213525 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.028020 electrons x Angstroem Tr[quadrupol] -14351.023125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.156420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66482E+00 rms(broyden)= 0.66481E+00 rms(prec ) = 0.69378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7526 2.3020 2.3020 0.9410 0.9410 0.8439 0.8439 0.6359 0.1078 0.3756 0.2815 0.2815 0.2591 0.2006 0.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80872400 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404045.88688811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.11256165 PAW double counting = 61722.46448225 -60098.12391316 entropy T*S EENTRO = -0.00764513 eigenvalues EBANDS = -2302.55753333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.10182999 eV energy without entropy = -398.09418486 energy(sigma->0) = -398.09928161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.2467653E+01 (-0.7134947E-01) number of electron 674.0000010 magnetization 39.3506636 augmentation part 200.1619808 magnetization 26.9124193 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.014712 electrons x Angstroem Tr[quadrupol] -14351.028676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.477180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61556E+00 rms(broyden)= 0.61555E+00 rms(prec ) = 0.65704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 2.3120 2.3120 0.9591 0.9591 0.8699 0.8699 0.5747 0.3778 0.1078 0.2821 0.2821 0.2644 0.2121 0.2121 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17514036 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404043.10081163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53954527 PAW double counting = 61661.38483950 -60036.44236685 entropy T*S EENTRO = -0.01860828 eigenvalues EBANDS = -2306.19560322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.56948301 eV energy without entropy = -400.55087474 energy(sigma->0) = -400.56328025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10501 total energy-change (2. order) :-0.7015078E+00 (-0.9238026E-02) number of electron 674.0000010 magnetization 37.4548455 augmentation part 200.1573452 magnetization 25.4138122 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025460 electrons x Angstroem Tr[quadrupol] -14351.094567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.205600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58209E+00 rms(broyden)= 0.58209E+00 rms(prec ) = 0.61550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 2.3335 2.3335 1.0312 1.0312 0.9284 0.9284 0.5827 0.5255 0.5255 0.1078 0.2809 0.2809 0.3090 0.2461 0.2000 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44670803 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404042.44068043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.97948385 PAW double counting = 61653.35189722 -60028.36707375 entropy T*S EENTRO = -0.02217368 eigenvalues EBANDS = -2306.30753392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.27099084 eV energy without entropy = -401.24881716 energy(sigma->0) = -401.26359961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.1627605E+01 (-0.2827923E-01) number of electron 674.0000010 magnetization 31.9127516 augmentation part 200.1341547 magnetization 20.7186924 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.012199 electrons x Angstroem Tr[quadrupol] -14351.321378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.577666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54839E+00 rms(broyden)= 0.54839E+00 rms(prec ) = 0.56647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 3.5238 1.9322 1.4590 1.4590 0.9983 0.9983 0.6610 0.6045 0.6045 0.1078 0.3433 0.2813 0.2813 0.2617 0.2298 0.1992 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07465688 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404043.34387108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.62856789 PAW double counting = 61658.72431810 -60033.96803757 entropy T*S EENTRO = -0.02058662 eigenvalues EBANDS = -2306.08202539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.89859596 eV energy without entropy = -402.87800934 energy(sigma->0) = -402.89173375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14143 total energy-change (2. order) :-0.3994097E+01 (-0.1662964E+00) number of electron 674.0000010 magnetization 27.3593552 augmentation part 200.0567271 magnetization 18.2875911 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.017631 electrons x Angstroem Tr[quadrupol] -14351.787520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.834885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49328E+00 rms(broyden)= 0.49326E+00 rms(prec ) = 0.50746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 5.0704 2.0217 1.5312 1.5312 0.9513 0.9513 0.7375 0.6260 0.6260 0.4460 0.1078 0.2807 0.2807 0.3153 0.2536 0.2262 0.2013 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48720264 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404041.16833814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27989398 PAW double counting = 61660.52963009 -60036.49520027 entropy T*S EENTRO = -0.01442888 eigenvalues EBANDS = -2309.59983381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.89269256 eV energy without entropy = -406.87826368 energy(sigma->0) = -406.88788293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13849 total energy-change (2. order) :-0.3309311E+01 (-0.1005087E+00) number of electron 674.0000010 magnetization 23.9942331 augmentation part 200.0119286 magnetization 16.9243329 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.011053 electrons x Angstroem Tr[quadrupol] -14351.730349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.457452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57905E+00 rms(broyden)= 0.57904E+00 rms(prec ) = 0.60759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 6.1301 2.0662 1.5742 1.5742 0.9629 0.9629 0.7409 0.6534 0.6534 0.4375 0.1078 0.3479 0.2806 0.2806 0.2556 0.2556 0.2159 0.2002 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10977520 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404026.39548896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43141038 PAW double counting = 61601.40190803 -59977.55334444 entropy T*S EENTRO = -0.02631114 eigenvalues EBANDS = -2324.25833414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20200323 eV energy without entropy = -410.17569210 energy(sigma->0) = -410.19323285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12616 total energy-change (2. order) :-0.1827769E+01 (-0.4822733E-01) number of electron 674.0000010 magnetization 21.7461647 augmentation part 200.0157438 magnetization 16.2006658 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.014331 electrons x Angstroem Tr[quadrupol] -14351.417373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.550333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59129E+00 rms(broyden)= 0.59129E+00 rms(prec ) = 0.63166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9259 6.4786 2.0687 1.6089 1.6089 0.9811 0.9811 0.6724 0.6724 0.6986 0.1078 0.3520 0.3520 0.2843 0.2843 0.2863 0.2863 0.2232 0.2052 0.1979 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10198789 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404008.47059892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79422484 PAW double counting = 61543.40523186 -59919.66923732 entropy T*S EENTRO = -0.02940068 eigenvalues EBANDS = -2341.25036125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02977175 eV energy without entropy = -412.00037107 energy(sigma->0) = -412.01997152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.7847848E+00 (-0.1504752E-01) number of electron 674.0000010 magnetization 21.3123267 augmentation part 200.0197136 magnetization 16.9215601 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.019053 electrons x Angstroem Tr[quadrupol] -14351.251966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.674818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60356E+00 rms(broyden)= 0.60356E+00 rms(prec ) = 0.64111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 6.3699 2.0768 1.5763 1.5763 0.9633 0.9633 0.7175 0.6581 0.6581 0.3752 0.4370 0.4370 0.1078 0.2815 0.2815 0.3099 0.2628 0.2299 0.1996 0.2078 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97749824 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403996.63337054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01058988 PAW double counting = 61517.85417817 -59894.29501863 entropy T*S EENTRO = -0.02175893 eigenvalues EBANDS = -2352.79505660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81455658 eV energy without entropy = -412.79279765 energy(sigma->0) = -412.80730360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.1026614E+00 (-0.1236517E-02) number of electron 674.0000010 magnetization 22.1375262 augmentation part 200.0240518 magnetization 17.9759424 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.018569 electrons x Angstroem Tr[quadrupol] -14351.211763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.657697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60698E+00 rms(broyden)= 0.60698E+00 rms(prec ) = 0.64393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 6.2953 2.0542 1.5559 1.5559 1.0968 0.9548 0.9548 0.6674 0.6674 0.6822 0.4804 0.4804 0.1078 0.2811 0.2811 0.3215 0.2835 0.2374 0.2351 0.2009 0.2049 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99462032 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403994.38303678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89750647 PAW double counting = 61514.43662950 -59890.92523017 entropy T*S EENTRO = -0.01891419 eigenvalues EBANDS = -2355.00717493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91721793 eV energy without entropy = -412.89830374 energy(sigma->0) = -412.91091320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) : 0.1924164E+00 (-0.9001338E-03) number of electron 674.0000010 magnetization 23.8950446 augmentation part 200.0302787 magnetization 19.2537539 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019052 electrons x Angstroem Tr[quadrupol] -14351.293546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.617962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59229E+00 rms(broyden)= 0.59229E+00 rms(prec ) = 0.62854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 6.2208 1.9856 2.0268 1.5542 1.5542 0.9626 0.9626 0.6896 0.6896 0.6576 0.5259 0.5259 0.1078 0.3693 0.2806 0.2806 0.3084 0.2430 0.2430 0.2156 0.1993 0.2044 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03435405 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403998.38429742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10255898 PAW double counting = 61526.82263730 -59903.31077813 entropy T*S EENTRO = -0.02431760 eigenvalues EBANDS = -2351.05334059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72480158 eV energy without entropy = -412.70048398 energy(sigma->0) = -412.71669571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11640 total energy-change (2. order) : 0.2060043E+00 (-0.3118622E-02) number of electron 674.0000010 magnetization 30.0424640 augmentation part 200.0465890 magnetization 24.3199122 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.025801 electrons x Angstroem Tr[quadrupol] -14351.434282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.836862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54442E+00 rms(broyden)= 0.54442E+00 rms(prec ) = 0.57590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0467 6.2640 5.1173 1.9933 1.5765 1.5765 1.0405 1.0405 0.7275 0.7275 0.7175 0.6408 0.6408 0.4913 0.1078 0.3492 0.2810 0.2810 0.2965 0.2575 0.2324 0.2000 0.2077 0.1819 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81544600 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404004.62290719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35090388 PAW double counting = 61558.27052748 -59934.89918842 entropy T*S EENTRO = -0.03134294 eigenvalues EBANDS = -2344.49061792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51879728 eV energy without entropy = -412.48745435 energy(sigma->0) = -412.50834964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15445 total energy-change (2. order) : 0.5187487E+00 (-0.2510473E-01) number of electron 674.0000010 magnetization 35.3372139 augmentation part 200.1125728 magnetization 26.2809614 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.040084 electrons x Angstroem Tr[quadrupol] -14351.704035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -1.180525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49255E+00 rms(broyden)= 0.49252E+00 rms(prec ) = 0.50623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 7.9202 6.2896 2.0116 1.6093 1.6093 1.0964 1.0964 0.7403 0.7403 0.7253 0.6328 0.6328 0.4459 0.4459 0.1078 0.2810 0.2810 0.3228 0.2911 0.2543 0.2319 0.2001 0.2069 0.1796 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47175504 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404013.10285397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30463710 PAW double counting = 61630.34080943 -60007.54094136 entropy T*S EENTRO = -0.00913508 eigenvalues EBANDS = -2335.55270153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00004854 eV energy without entropy = -411.99091346 energy(sigma->0) = -411.99700352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14801 total energy-change (2. order) : 0.4185353E+00 (-0.1704367E-01) number of electron 674.0000010 magnetization 28.8170285 augmentation part 200.1330754 magnetization 18.6015189 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.061770 electrons x Angstroem Tr[quadrupol] -14351.741503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -1.819227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70790E+00 rms(broyden)= 0.70789E+00 rms(prec ) = 0.71742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 6.7628 5.4902 2.0436 1.5964 1.5964 1.0781 1.0781 0.7344 0.7344 0.7641 0.6312 0.6312 0.3641 0.4489 0.4489 0.1078 0.2810 0.2810 0.3254 0.2929 0.2551 0.2320 0.2000 0.2071 0.1799 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83298839 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -404014.42502135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20727661 PAW double counting = 61674.95043028 -60052.62333734 entropy T*S EENTRO = 0.00127643 eigenvalues EBANDS = -2333.61350808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58151323 eV energy without entropy = -411.58278966 energy(sigma->0) = -411.58193871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14360 total energy-change (2. order) :-0.1547952E+01 (-0.1498264E-01) number of electron 674.0000010 magnetization 18.3247671 augmentation part 200.1298554 magnetization 9.5382006 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.037841 electrons x Angstroem Tr[quadrupol] -14351.378755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.227389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47935E+00 rms(prec ) = 0.48745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 9.9912 2.2663 2.2663 2.1069 1.7039 1.7039 1.1181 1.1181 0.7089 0.7089 0.6283 0.6283 0.6614 0.6614 0.5904 0.1078 0.3550 0.2810 0.2810 0.3038 0.2605 0.2596 0.2318 0.2000 0.2072 0.1801 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42489610 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403997.79339519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23335311 PAW double counting = 61593.27061188 -59970.42117704 entropy T*S EENTRO = -0.01009814 eigenvalues EBANDS = -2350.92203746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12946490 eV energy without entropy = -413.11936676 energy(sigma->0) = -413.12609886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16277 total energy-change (2. order) :-0.1342097E+00 (-0.4647467E-01) number of electron 674.0000010 magnetization 12.6037347 augmentation part 200.1353732 magnetization 8.4831150 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.023665 electrons x Angstroem Tr[quadrupol] -14350.338279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.626359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57906E+00 rms(broyden)= 0.57902E+00 rms(prec ) = 0.59431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 12.8922 2.4809 2.4809 2.0849 1.7276 1.7276 1.1692 1.1692 0.7062 0.7062 0.7053 0.7053 0.6197 0.6197 0.5356 0.1078 0.3593 0.2810 0.2810 0.3213 0.2883 0.2589 0.2319 0.2334 0.2000 0.2071 0.1800 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27866996 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403949.67673664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61551676 PAW double counting = 61468.01987222 -59844.99906204 entropy T*S EENTRO = -0.02447311 eigenvalues EBANDS = -2400.56584357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26367458 eV energy without entropy = -413.23920147 energy(sigma->0) = -413.25551688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15092 total energy-change (2. order) :-0.5583165E+00 (-0.1676904E-01) number of electron 674.0000010 magnetization 7.6030923 augmentation part 200.1327957 magnetization 5.6639890 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.061895 electrons x Angstroem Tr[quadrupol] -14349.748851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 1.084218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52747E+00 rms(broyden)= 0.52746E+00 rms(prec ) = 0.53990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 15.2823 2.4926 2.4926 2.0654 1.7449 1.7449 1.1897 1.1897 0.6968 0.6968 0.7095 0.7095 0.5979 0.5979 0.4686 0.4686 0.1078 0.3591 0.2810 0.2810 0.2995 0.2636 0.2473 0.2320 0.2001 0.2071 0.1686 0.1791 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73643336 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403922.06366138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81870023 PAW double counting = 61440.71469832 -59818.08995369 entropy T*S EENTRO = 0.00188481 eigenvalues EBANDS = -2428.02847452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82199105 eV energy without entropy = -413.82387586 energy(sigma->0) = -413.82261932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13824 total energy-change (2. order) :-0.8567180E+00 (-0.8805129E-02) number of electron 674.0000010 magnetization 5.2098879 augmentation part 200.1475124 magnetization 4.0644337 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077674 electrons x Angstroem Tr[quadrupol] -14349.233765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 1.592359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31220E+00 rms(broyden)= 0.31219E+00 rms(prec ) = 0.31628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 15.7132 2.4959 2.4959 2.0667 1.7408 1.7408 1.1911 1.1911 0.6933 0.6933 0.7028 0.7028 0.5945 0.5945 0.4659 0.4659 0.3587 0.1078 0.2810 0.2810 0.2976 0.2628 0.2362 0.2326 0.2001 0.2069 0.1793 0.1699 0.1587 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24451004 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403900.81483711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79672356 PAW double counting = 61423.49971481 -59801.13998718 entropy T*S EENTRO = 0.01765425 eigenvalues EBANDS = -2449.37086927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67870907 eV energy without entropy = -414.69636332 energy(sigma->0) = -414.68459382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.3680966E+00 (-0.2094362E-02) number of electron 674.0000010 magnetization 5.2338010 augmentation part 200.1597744 magnetization 4.3905433 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.084350 electrons x Angstroem Tr[quadrupol] -14348.969432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 1.980890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23458E+00 rms(broyden)= 0.23458E+00 rms(prec ) = 0.23835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 15.8315 2.5959 2.5959 2.0507 1.7181 1.7181 1.1928 1.1928 0.6813 0.6813 0.7089 0.7089 0.6012 0.6012 0.5014 0.5014 0.5189 0.1078 0.3914 0.3460 0.2810 0.2810 0.2986 0.2611 0.2508 0.2318 0.2000 0.2072 0.1800 0.1700 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63300925 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403890.08009195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36455388 PAW double counting = 61418.68235117 -59796.41751416 entropy T*S EENTRO = 0.00934481 eigenvalues EBANDS = -2460.32684048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04680565 eV energy without entropy = -415.05615045 energy(sigma->0) = -415.04992058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.7516854E-01 (-0.6728261E-03) number of electron 674.0000010 magnetization 4.3329072 augmentation part 200.1681178 magnetization 3.5281883 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.086459 electrons x Angstroem Tr[quadrupol] -14348.879447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 2.030415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21583E+00 rms(broyden)= 0.21583E+00 rms(prec ) = 0.22105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 18.0159 2.6714 2.6714 1.8641 1.8641 1.6771 1.2479 1.2479 1.0159 1.0159 0.6579 0.6579 0.7017 0.7017 0.5937 0.5937 0.5370 0.5370 0.1078 0.3569 0.2810 0.2810 0.3070 0.2808 0.2535 0.2535 0.2319 0.2000 0.2072 0.1801 0.1693 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68252331 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403886.55130818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26966389 PAW double counting = 61435.92302327 -59813.78867096 entropy T*S EENTRO = 0.00889858 eigenvalues EBANDS = -2463.75448592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12197418 eV energy without entropy = -415.13087276 energy(sigma->0) = -415.12494037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12727 total energy-change (2. order) :-0.5270549E+00 (-0.3257704E-02) number of electron 674.0000010 magnetization 1.8365296 augmentation part 200.1957884 magnetization 1.2798015 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.115733 electrons x Angstroem Tr[quadrupol] -14348.528462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction 6.516273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14562E+00 rms(broyden)= 0.14562E+00 rms(prec ) = 0.15124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 20.4846 2.3875 2.3875 2.2199 2.2199 1.4213 1.4213 1.3894 1.0601 1.0601 0.6828 0.6828 0.6967 0.6967 0.5844 0.5844 0.6326 0.5444 0.3966 0.1078 0.3531 0.2810 0.2810 0.3039 0.2806 0.2564 0.2482 0.2318 0.2000 0.2072 0.1801 0.1693 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.16820813 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403864.20179600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55770381 PAW double counting = 61502.43543865 -59881.07679206 entropy T*S EENTRO = 0.00435987 eigenvalues EBANDS = -2489.62453334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64902910 eV energy without entropy = -415.65338897 energy(sigma->0) = -415.65048239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12625 total energy-change (2. order) :-0.3560720E+00 (-0.3220546E-02) number of electron 674.0000010 magnetization 1.1337469 augmentation part 200.2237337 magnetization 1.0805262 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.125191 electrons x Angstroem Tr[quadrupol] -14347.709724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 3.687054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10861E+00 rms(broyden)= 0.10861E+00 rms(prec ) = 0.11622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 21.2786 2.4219 2.4219 2.1846 2.1846 1.4366 1.4366 1.4715 1.1187 1.1187 0.7576 0.7576 0.6804 0.6804 0.6447 0.5786 0.5786 0.4886 0.4886 0.1078 0.3535 0.3535 0.2810 0.2810 0.3012 0.2719 0.2517 0.2517 0.2318 0.2000 0.2072 0.1801 0.1693 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33892281 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403841.07644982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03100099 PAW double counting = 61508.60108091 -59887.59323145 entropy T*S EENTRO = -0.00094246 eigenvalues EBANDS = -2509.39386396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00510113 eV energy without entropy = -416.00415868 energy(sigma->0) = -416.00478698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11011 total energy-change (2. order) :-0.2493733E+00 (-0.8886633E-03) number of electron 674.0000010 magnetization 1.0026664 augmentation part 200.2301369 magnetization 1.0766617 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.151957 electrons x Angstroem Tr[quadrupol] -14347.681258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction 8.102443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86382E-01 rms(broyden)= 0.86381E-01 rms(prec ) = 0.90919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 21.6380 2.3384 2.3384 2.1759 2.1759 1.5412 1.5412 1.5276 1.1331 1.1331 0.8009 0.8009 0.6764 0.6764 0.6596 0.5737 0.5737 0.5200 0.5200 0.4479 0.1078 0.3602 0.2810 0.2810 0.3047 0.2887 0.2645 0.2557 0.2465 0.2318 0.2000 0.2072 0.1801 0.1693 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75409429 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403832.91193085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74898388 PAW double counting = 61495.03138029 -59873.87791349 entropy T*S EENTRO = -0.00048864 eigenvalues EBANDS = -2522.08698173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25447441 eV energy without entropy = -416.25398577 energy(sigma->0) = -416.25431153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.1953729E+00 (-0.7361768E-03) number of electron 674.0000010 magnetization 0.7219874 augmentation part 200.2242816 magnetization 0.8147999 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.163877 electrons x Angstroem Tr[quadrupol] -14347.544463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 10.693831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84579E-01 rms(broyden)= 0.84578E-01 rms(prec ) = 0.91887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 22.2204 2.4436 2.4436 2.1857 2.1857 1.5949 1.4929 1.4929 0.9719 0.9645 0.9645 0.9024 0.9024 0.6531 0.6531 0.5959 0.5959 0.5846 0.5846 0.5058 0.1078 0.3652 0.2810 0.2810 0.3316 0.3024 0.2730 0.2554 0.2478 0.2318 0.2072 0.2000 0.1801 0.1693 0.1673 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34537290 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403826.64033553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55804728 PAW double counting = 61493.04375438 -59871.74831875 entropy T*S EENTRO = -0.00070993 eigenvalues EBANDS = -2531.09603953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44984734 eV energy without entropy = -416.44913741 energy(sigma->0) = -416.44961070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12147 total energy-change (2. order) :-0.1409333E+00 (-0.1711138E-02) number of electron 674.0000010 magnetization 0.4080948 augmentation part 200.2103344 magnetization 0.5462551 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.163168 electrons x Angstroem Tr[quadrupol] -14347.021672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction 10.647526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70581E-01 rms(broyden)= 0.70579E-01 rms(prec ) = 0.74288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 22.7928 2.5255 2.5255 2.1931 2.1931 1.8226 1.3907 1.3907 1.3415 1.0147 1.0147 0.7649 0.7649 0.6535 0.6535 0.6759 0.6759 0.6008 0.6008 0.4612 0.4612 0.1078 0.3549 0.2810 0.2810 0.3108 0.2918 0.2737 0.2544 0.2487 0.2318 0.2000 0.2072 0.1801 0.1673 0.1693 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.29907382 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403812.82566195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41642929 PAW double counting = 61496.61759352 -59875.11642679 entropy T*S EENTRO = -0.00141835 eigenvalues EBANDS = -2545.06875199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59078062 eV energy without entropy = -416.58936227 energy(sigma->0) = -416.59030783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.3643803E-01 (-0.8849460E-03) number of electron 674.0000010 magnetization 0.5138104 augmentation part 200.2050391 magnetization 0.6828916 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.164035 electrons x Angstroem Tr[quadrupol] -14346.605922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction 10.214727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60144E-01 rms(broyden)= 0.60143E-01 rms(prec ) = 0.62787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 23.1139 2.2090 2.2090 2.4746 2.2913 2.2913 1.3922 1.3922 1.4181 1.0228 1.0228 1.0023 0.7593 0.7593 0.6467 0.6467 0.6471 0.5922 0.5922 0.5181 0.5181 0.1078 0.3557 0.3557 0.2810 0.2810 0.3027 0.2867 0.2636 0.2536 0.2496 0.2318 0.2000 0.2072 0.1801 0.1693 0.1674 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86626673 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403801.35103283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36696663 PAW double counting = 61495.55966918 -59873.93069811 entropy T*S EENTRO = -0.00109900 eigenvalues EBANDS = -2556.22567307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62721865 eV energy without entropy = -416.62611964 energy(sigma->0) = -416.62685231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.6087819E-01 (-0.4873864E-03) number of electron 674.0000010 magnetization 0.6821739 augmentation part 200.2092556 magnetization 0.7924953 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.164351 electrons x Angstroem Tr[quadrupol] -14346.375462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction 9.744001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53557E-01 rms(broyden)= 0.53556E-01 rms(prec ) = 0.57142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 23.2156 3.0954 2.2186 2.2186 2.1733 2.1733 1.6682 1.4326 1.4326 1.0569 1.0569 0.7995 0.7995 0.8880 0.6435 0.6435 0.5853 0.5853 0.6342 0.6342 0.5631 0.4226 0.1078 0.3590 0.2810 0.2810 0.3238 0.3012 0.2765 0.2552 0.2552 0.2480 0.2318 0.2000 0.2072 0.1801 0.1693 0.1673 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39553743 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403794.24948131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29097093 PAW double counting = 61492.16708719 -59870.46837736 entropy T*S EENTRO = -0.00110523 eigenvalues EBANDS = -2562.91111033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68809684 eV energy without entropy = -416.68699162 energy(sigma->0) = -416.68772843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.2801971E-01 (-0.6709396E-03) number of electron 674.0000010 magnetization 0.4654796 augmentation part 200.2141979 magnetization 0.5038089 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.160230 electrons x Angstroem Tr[quadrupol] -14346.075381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction 9.499704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50124E-01 rms(broyden)= 0.50123E-01 rms(prec ) = 0.55886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 23.2711 3.7825 2.2302 2.2302 2.0997 2.0997 1.9368 1.4880 1.4880 1.1088 1.1088 0.8272 0.8272 0.8391 0.8391 0.6561 0.6561 0.6596 0.5892 0.5892 0.5127 0.5127 0.1078 0.3666 0.3666 0.2810 0.2810 0.3088 0.2980 0.2749 0.2000 0.2072 0.2318 0.2553 0.2479 0.2479 0.1801 0.1693 0.1674 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.15127972 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403785.06986586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24637756 PAW double counting = 61491.82246166 -59870.06883456 entropy T*S EENTRO = -0.00111508 eigenvalues EBANDS = -2571.88480184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71611655 eV energy without entropy = -416.71500147 energy(sigma->0) = -416.71574486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12356 total energy-change (2. order) :-0.5676536E-01 (-0.1055765E-02) number of electron 674.0000010 magnetization -0.1258780 augmentation part 200.2171714 magnetization -0.0965629 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.142763 electrons x Angstroem Tr[quadrupol] -14345.554398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction 7.612216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33491E-01 rms(broyden)= 0.33490E-01 rms(prec ) = 0.36950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 23.5574 5.2135 2.2389 2.2389 2.1076 2.1076 2.0511 1.4777 1.4777 1.2761 1.2761 0.9950 0.9950 0.8024 0.8024 0.6601 0.6601 0.7021 0.5859 0.5859 0.5875 0.5098 0.4594 0.1078 0.3529 0.3529 0.2810 0.2810 0.3056 0.2958 0.2717 0.2000 0.2072 0.2318 0.2550 0.2487 0.2451 0.1801 0.1693 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.26394703 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403771.43845624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16489286 PAW double counting = 61494.01134434 -59872.21327503 entropy T*S EENTRO = -0.00097465 eigenvalues EBANDS = -2583.64874206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77288191 eV energy without entropy = -416.77190726 energy(sigma->0) = -416.77255703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12380 total energy-change (2. order) :-0.1794794E+00 (-0.9823199E-03) number of electron 674.0000010 magnetization -0.3479996 augmentation part 200.2192388 magnetization -0.2625653 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.124149 electrons x Angstroem Tr[quadrupol] -14345.137485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction 5.878881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35306E-01 rms(broyden)= 0.35306E-01 rms(prec ) = 0.42042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 23.7536 6.6719 2.2368 2.2368 2.1392 2.0877 2.0877 1.6674 1.4616 1.4616 1.1039 1.0047 1.0047 0.7989 0.7989 0.7590 0.6562 0.6562 0.5869 0.5869 0.6128 0.5240 0.4414 0.4414 0.1078 0.3551 0.3521 0.2810 0.2810 0.3021 0.2949 0.2706 0.2000 0.2072 0.2318 0.2548 0.2494 0.2443 0.1801 0.1693 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53075708 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403760.14404802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96947979 PAW double counting = 61489.18469480 -59867.31651622 entropy T*S EENTRO = -0.00046012 eigenvalues EBANDS = -2593.26465050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95236136 eV energy without entropy = -416.95190124 energy(sigma->0) = -416.95220798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.8114948E-01 (-0.2687147E-03) number of electron 674.0000010 magnetization -0.3446840 augmentation part 200.2196172 magnetization -0.2389273 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.115424 electrons x Angstroem Tr[quadrupol] -14344.993702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 5.121326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36897E-01 rms(broyden)= 0.36897E-01 rms(prec ) = 0.39664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 23.8888 8.3988 2.2340 2.2340 2.2813 2.1754 2.1754 1.4761 1.4761 1.3784 1.3784 1.0096 1.0096 0.8187 0.8187 0.7248 0.7248 0.6541 0.6541 0.5894 0.5894 0.6215 0.4981 0.4981 0.1078 0.3686 0.3686 0.2810 0.2810 0.3213 0.3004 0.2954 0.2709 0.2000 0.2072 0.2318 0.2547 0.2493 0.2443 0.1801 0.1693 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.77326381 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403756.45175027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88294347 PAW double counting = 61488.85927641 -59866.98295247 entropy T*S EENTRO = -0.00018504 eigenvalues EBANDS = -2596.20248858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03351084 eV energy without entropy = -417.03332580 energy(sigma->0) = -417.03344916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8183415E-01 (-0.1258539E-03) number of electron 674.0000010 magnetization -0.3373884 augmentation part 200.2196495 magnetization -0.2338104 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.107460 electrons x Angstroem Tr[quadrupol] -14344.923725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction 4.447338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25649E-01 rms(broyden)= 0.25649E-01 rms(prec ) = 0.27630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 23.9858 9.4921 2.2275 2.2275 2.3451 2.3451 2.2761 1.4825 1.4825 1.3947 1.3947 1.0189 1.0189 0.8256 0.8256 0.8004 0.8004 0.6596 0.6596 0.5879 0.5879 0.6304 0.5197 0.5197 0.4283 0.1078 0.3703 0.3539 0.2810 0.2810 0.3146 0.3003 0.2923 0.2000 0.2072 0.2700 0.2318 0.2549 0.2493 0.2442 0.1801 0.1693 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09932721 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403755.13805702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79491613 PAW double counting = 61495.17320710 -59873.36494879 entropy T*S EENTRO = -0.00037248 eigenvalues EBANDS = -2596.76779898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11534499 eV energy without entropy = -417.11497251 energy(sigma->0) = -417.11522083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.4378834E-01 (-0.4732263E-04) number of electron 674.0000010 magnetization -0.2799946 augmentation part 200.2208701 magnetization -0.1813738 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.100639 electrons x Angstroem Tr[quadrupol] -14344.904047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 3.864768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18902E-01 rms(broyden)= 0.18901E-01 rms(prec ) = 0.20355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 23.8174 9.9038 2.0632 2.0632 2.5866 1.6941 1.6941 1.7721 1.7721 0.8040 0.8040 0.9403 0.9403 0.5973 0.5973 0.6382 0.6382 0.6028 0.6028 0.5689 0.1165 0.3997 0.3997 0.3540 0.3540 0.1805 0.1693 0.1675 0.1662 0.3099 0.3099 0.1992 0.2072 0.3009 0.2928 0.2311 0.2709 0.2532 0.2502 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51679890 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403755.13948068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74698482 PAW double counting = 61497.74291501 -59875.99356625 entropy T*S EENTRO = -0.00062300 eigenvalues EBANDS = -2596.12054397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15913333 eV energy without entropy = -417.15851032 energy(sigma->0) = -417.15892566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.1276931E-01 (-0.2015747E-04) number of electron 674.0000010 magnetization -0.2162169 augmentation part 200.2215191 magnetization -0.1362295 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.095986 electrons x Angstroem Tr[quadrupol] -14344.925460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 3.686085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14004E-01 rms(broyden)= 0.14004E-01 rms(prec ) = 0.14351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 23.6323 10.6545 2.6551 2.0484 2.0484 1.8407 1.8407 1.7186 1.7186 0.9503 0.9503 0.8034 0.8034 0.8689 0.8689 0.6207 0.6207 0.6048 0.6048 0.5717 0.4877 0.4453 0.1262 0.3669 0.3669 0.1809 0.1663 0.1675 0.1693 0.1991 0.2070 0.3189 0.3189 0.2309 0.2449 0.2502 0.2530 0.3058 0.3013 0.2796 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33814213 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403755.95823380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73448372 PAW double counting = 61497.79614419 -59876.07212810 entropy T*S EENTRO = -0.00074727 eigenvalues EBANDS = -2595.09794533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17190264 eV energy without entropy = -417.17115537 energy(sigma->0) = -417.17165355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.6712328E-02 (-0.1178538E-04) number of electron 674.0000010 magnetization -0.1469212 augmentation part 200.2201546 magnetization -0.0866893 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089542 electrons x Angstroem Tr[quadrupol] -14344.936296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 3.171478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01 rms(prec ) = 0.12343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 23.4153 11.4218 2.7247 2.0566 2.0566 1.9740 1.9740 1.7319 1.7319 1.3924 0.9957 0.9957 0.8053 0.8053 0.6168 0.6168 0.6455 0.6455 0.5869 0.5760 0.5760 0.4004 0.4004 0.1257 0.3619 0.3619 0.3311 0.1810 0.1663 0.1675 0.1693 0.3088 0.3088 0.3013 0.1991 0.2070 0.2309 0.2530 0.2500 0.2449 0.2717 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82357088 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403757.10872528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73547390 PAW double counting = 61496.64097180 -59874.91649184 entropy T*S EENTRO = -0.00089035 eigenvalues EBANDS = -2593.44090591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17861496 eV energy without entropy = -417.17772462 energy(sigma->0) = -417.17831818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.3879982E-02 (-0.1053587E-04) number of electron 674.0000010 magnetization -0.1152766 augmentation part 200.2188392 magnetization -0.0744356 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084116 electrons x Angstroem Tr[quadrupol] -14344.959998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction 2.979296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83118E-02 rms(broyden)= 0.83116E-02 rms(prec ) = 0.92683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 23.2893 11.8728 2.7158 2.0657 2.0657 2.1353 2.1353 1.7466 1.7466 1.5047 1.0305 1.0305 0.8056 0.8056 0.6816 0.6816 0.6073 0.6073 0.5970 0.5970 0.5751 0.4447 0.4447 0.1258 0.3649 0.3649 0.1810 0.1663 0.1675 0.1693 0.1994 0.2070 0.3358 0.3145 0.3145 0.2997 0.2917 0.2308 0.2712 0.2449 0.2545 0.2506 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63141602 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403758.30559846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73887317 PAW double counting = 61495.77735062 -59874.05397237 entropy T*S EENTRO = -0.00098128 eigenvalues EBANDS = -2592.05796448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18249495 eV energy without entropy = -417.18151367 energy(sigma->0) = -417.18216785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8123 total energy-change (2. order) :-0.1706002E-02 (-0.4113250E-05) number of electron 674.0000010 magnetization -0.0728247 augmentation part 200.2186361 magnetization -0.0405071 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.080546 electrons x Angstroem Tr[quadrupol] -14344.963469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.612526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64176E-02 rms(broyden)= 0.64174E-02 rms(prec ) = 0.73043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 23.1640 12.1259 2.0783 2.0783 2.5400 2.2453 2.2453 1.7890 1.7890 1.3986 1.1284 1.1284 0.8045 0.8045 0.7434 0.7434 0.6070 0.6070 0.6067 0.6067 0.5641 0.5011 0.4320 0.4320 0.1258 0.3649 0.3649 0.1810 0.1663 0.1675 0.1693 0.1994 0.3235 0.3235 0.2070 0.3052 0.3017 0.2835 0.2308 0.2711 0.2527 0.2506 0.2447 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26466283 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403758.95520516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73991889 PAW double counting = 61495.42472890 -59873.70843442 entropy T*S EENTRO = -0.00102367 eigenvalues EBANDS = -2591.03723016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18420095 eV energy without entropy = -417.18317728 energy(sigma->0) = -417.18385972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7723 total energy-change (2. order) :-0.1157268E-02 (-0.3316625E-05) number of electron 674.0000010 magnetization -0.0134288 augmentation part 200.2187315 magnetization 0.0085038 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077395 electrons x Angstroem Tr[quadrupol] -14344.968494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 2.279389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40000E-02 rms(broyden)= 0.39998E-02 rms(prec ) = 0.44387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 18.2951 12.4475 2.4957 1.6839 1.6839 2.0747 2.0747 1.9535 1.3185 1.0764 0.8097 0.8097 0.6788 0.6788 0.7734 0.6648 0.6325 0.6325 0.4733 0.4351 0.4351 0.1133 0.3797 0.3797 0.3571 0.1788 0.1662 0.1674 0.1691 0.3276 0.2069 0.3062 0.2956 0.2335 0.2797 0.2732 0.2595 0.2493 0.2456 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93154054 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403759.63020751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74111630 PAW double counting = 61495.19300528 -59873.48517902 entropy T*S EENTRO = -0.00104827 eigenvalues EBANDS = -2590.02296737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18535822 eV energy without entropy = -417.18430994 energy(sigma->0) = -417.18500879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7108 total energy-change (2. order) : 0.2877122E-03 (-0.2531714E-05) number of electron 674.0000010 magnetization -0.0356253 augmentation part 200.2184578 magnetization -0.0270283 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.075308 electrons x Angstroem Tr[quadrupol] -14344.972155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 1.993239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22152E-02 rms(broyden)= 0.22149E-02 rms(prec ) = 0.26344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 18.0911 12.4615 2.5234 1.7699 1.7699 2.2104 2.2104 2.0104 1.2826 1.1467 0.8120 0.8120 0.6631 0.6631 0.7645 0.7258 0.6397 0.6397 0.1101 0.4743 0.4287 0.4287 0.3988 0.3988 0.3866 0.1785 0.1662 0.1672 0.1691 0.3447 0.3266 0.2065 0.3027 0.2951 0.2329 0.2786 0.2736 0.2611 0.2487 0.2450 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64539978 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403760.27580101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74488730 PAW double counting = 61495.07214812 -59873.36234680 entropy T*S EENTRO = -0.00104976 eigenvalues EBANDS = -2589.09668998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18507050 eV energy without entropy = -417.18402075 energy(sigma->0) = -417.18472058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.6588166E-03 (-0.9670507E-06) number of electron 674.0000010 magnetization -0.0112680 augmentation part 200.2184521 magnetization 0.0009905 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.074120 electrons x Angstroem Tr[quadrupol] -14344.966813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 1.740650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20618E-02 rms(broyden)= 0.20615E-02 rms(prec ) = 0.23523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 18.1481 12.5699 2.8676 2.4730 2.1516 2.0012 1.6057 1.6057 1.1120 1.1120 1.1086 0.8520 0.8520 0.7772 0.7772 0.7201 0.7201 0.6433 0.5207 0.4767 0.4349 0.4349 0.1096 0.3804 0.3804 0.3648 0.1782 0.1662 0.1690 0.1675 0.2046 0.3262 0.3144 0.2215 0.2979 0.2837 0.2741 0.2708 0.2566 0.2488 0.2450 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39281624 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403760.54718356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74498952 PAW double counting = 61494.68173092 -59872.97234015 entropy T*S EENTRO = -0.00104702 eigenvalues EBANDS = -2588.57307711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18572932 eV energy without entropy = -417.18468230 energy(sigma->0) = -417.18538031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6800 total energy-change (2. order) :-0.3905297E-03 (-0.1038620E-05) number of electron 674.0000010 magnetization -0.0073480 augmentation part 200.2181832 magnetization -0.0019251 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.072418 electrons x Angstroem Tr[quadrupol] -14344.958677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 1.268538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10699E-02 rms(broyden)= 0.10693E-02 rms(prec ) = 0.11311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 18.1640 12.5724 3.1867 2.5163 2.1601 2.0012 1.6147 1.6147 1.1760 1.1760 1.1176 0.8489 0.8489 0.8820 0.8820 0.6706 0.6706 0.6229 0.6229 0.4856 0.4428 0.4428 0.1076 0.4267 0.3788 0.3788 0.3446 0.1662 0.1671 0.1690 0.1773 0.2007 0.3257 0.2194 0.3115 0.2978 0.2736 0.2819 0.2661 0.2562 0.2484 0.2452 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92071176 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403761.19455671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74724373 PAW double counting = 61494.52770538 -59872.81879942 entropy T*S EENTRO = -0.00105287 eigenvalues EBANDS = -2587.45575355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18611985 eV energy without entropy = -417.18506698 energy(sigma->0) = -417.18576889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6290 total energy-change (2. order) :-0.2636221E-03 (-0.4020393E-06) number of electron 674.0000010 magnetization -0.0133667 augmentation part 200.2180919 magnetization -0.0096701 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.071809 electrons x Angstroem Tr[quadrupol] -14344.931768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 0.615121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80274E-03 rms(broyden)= 0.80202E-03 rms(prec ) = 0.87576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 17.9199 12.5620 3.4304 2.6041 2.3055 1.9579 1.6402 1.6402 1.2884 1.2884 1.1332 1.0224 0.8695 0.8695 0.8477 0.6666 0.6666 0.6719 0.6719 0.5086 0.4743 0.4294 0.4294 0.1073 0.3757 0.3757 0.3661 0.1773 0.1662 0.1671 0.1691 0.2007 0.2191 0.3240 0.3258 0.2991 0.2950 0.2778 0.2730 0.2647 0.2551 0.2486 0.2452 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26729715 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403761.49627774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74817106 PAW double counting = 61494.43145074 -59872.72279899 entropy T*S EENTRO = -0.00105311 eigenvalues EBANDS = -2586.50155443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18638347 eV energy without entropy = -417.18533037 energy(sigma->0) = -417.18603244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5533 total energy-change (2. order) :-0.3053083E-03 (-0.2960162E-06) number of electron 674.0000010 magnetization -0.0101779 augmentation part 200.2181411 magnetization -0.0055337 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069675 electrons x Angstroem Tr[quadrupol] -14345.069355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 3.299349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18308E-02 rms(broyden)= 0.18304E-02 rms(prec ) = 0.25307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 11.8836 11.8836 3.5403 2.4297 2.2675 1.6867 1.6867 1.6837 1.6837 1.1626 0.8021 0.8021 0.9267 0.7993 0.6021 0.6021 0.6693 0.6693 0.5537 0.5329 0.0626 0.4009 0.4009 0.4078 0.1763 0.1691 0.1661 0.1670 0.2067 0.3338 0.3338 0.3271 0.3070 0.2924 0.2779 0.2691 0.2508 0.2480 0.2410 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95153367 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403761.64305430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74836578 PAW double counting = 61494.38801392 -59872.67967074 entropy T*S EENTRO = -0.00105414 eigenvalues EBANDS = -2589.03920481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18668878 eV energy without entropy = -417.18563464 energy(sigma->0) = -417.18633740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4804 total energy-change (2. order) :-0.2149129E-03 (-0.1889540E-06) number of electron 674.0000010 magnetization -0.0082756 augmentation part 200.2181474 magnetization -0.0048635 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.068285 electrons x Angstroem Tr[quadrupol] -14345.123205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction 4.252227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17284E-02 rms(broyden)= 0.17281E-02 rms(prec ) = 0.24600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 11.9464 11.9464 4.0686 2.4286 1.5581 1.5581 2.0135 2.0135 1.8275 1.1300 0.9097 0.9097 0.9264 0.7769 0.6104 0.6104 0.6798 0.6798 0.6115 0.0510 0.5271 0.4347 0.3820 0.3820 0.3485 0.3485 0.1765 0.1691 0.1661 0.1670 0.2068 0.3273 0.3154 0.3083 0.2891 0.2769 0.2694 0.2511 0.2409 0.2481 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90441734 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403761.79770711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74870798 PAW double counting = 61494.35762691 -59872.64975699 entropy T*S EENTRO = -0.00105487 eigenvalues EBANDS = -2589.83751879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18690369 eV energy without entropy = -417.18584883 energy(sigma->0) = -417.18655207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3630 total energy-change (2. order) :-0.1119480E-03 (-0.7519580E-07) number of electron 674.0000010 magnetization 0.0005832 augmentation part 200.2181199 magnetization 0.0032532 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.067883 electrons x Angstroem Tr[quadrupol] -14345.145728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 4.632222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12066E-02 rms(broyden)= 0.12061E-02 rms(prec ) = 0.16663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 12.5088 12.5088 4.8995 2.5096 2.1818 2.1818 1.3709 1.3709 1.7530 1.2280 1.2280 0.9348 0.7604 0.7604 0.8032 0.6229 0.6229 0.6913 0.6225 0.0561 0.5298 0.5298 0.4354 0.1765 0.1689 0.1661 0.1670 0.3791 0.3791 0.3464 0.3464 0.2082 0.3277 0.3107 0.2389 0.2433 0.2470 0.2493 0.2837 0.2756 0.2684 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28441397 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403761.88819997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74895136 PAW double counting = 61494.32609059 -59872.61832298 entropy T*S EENTRO = -0.00105670 eigenvalues EBANDS = -2590.12727375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18701564 eV energy without entropy = -417.18595895 energy(sigma->0) = -417.18666341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5708 total energy-change (2. order) :-0.2074013E-03 (-0.2423942E-06) number of electron 674.0000010 magnetization 0.0009222 augmentation part 200.2181197 magnetization 0.0014774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.068151 electrons x Angstroem Tr[quadrupol] -14345.148699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction 4.650517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78723E-03 rms(broyden)= 0.78638E-03 rms(prec ) = 0.10735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 12.5279 12.5279 4.9406 2.4931 2.3338 2.3338 1.4526 1.4526 1.5073 1.5073 1.1359 0.8173 0.8173 0.9595 0.6308 0.6308 0.7866 0.6820 0.6633 0.0225 0.5953 0.5269 0.4492 0.3652 0.3652 0.3726 0.3726 0.1767 0.1689 0.1660 0.1670 0.2069 0.3267 0.3185 0.3035 0.2850 0.2850 0.2752 0.2680 0.2397 0.2486 0.2469 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30270786 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.03133133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74938345 PAW double counting = 61494.36331027 -59872.65591202 entropy T*S EENTRO = -0.00105125 eigenvalues EBANDS = -2590.00271187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18722304 eV energy without entropy = -417.18617179 energy(sigma->0) = -417.18687263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4212 total energy-change (2. order) :-0.1709816E-03 (-0.1078948E-06) number of electron 674.0000010 magnetization 0.0006772 augmentation part 200.2181536 magnetization 0.0011789 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.068661 electrons x Angstroem Tr[quadrupol] -14345.136974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 4.480504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13434E-02 rms(broyden)= 0.13429E-02 rms(prec ) = 0.19524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 12.5930 12.5930 5.0296 2.4284 2.4284 2.4203 1.4656 1.4656 1.5145 1.5145 1.1058 0.8484 0.8484 0.9464 0.6521 0.6521 0.7537 0.7537 0.0217 0.6615 0.6615 0.5251 0.4650 0.3947 0.3947 0.1765 0.1690 0.1661 0.1670 0.3860 0.2041 0.3714 0.3290 0.3208 0.3208 0.2243 0.2992 0.2933 0.2768 0.2682 0.2557 0.2486 0.2467 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13269346 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.04528065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74930232 PAW double counting = 61494.41618912 -59872.70881431 entropy T*S EENTRO = -0.00104837 eigenvalues EBANDS = -2589.81881743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18739402 eV energy without entropy = -417.18634565 energy(sigma->0) = -417.18704457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.6196423E-04 (-0.1965366E-07) number of electron 674.0000010 magnetization 0.0001034 augmentation part 200.2181707 magnetization 0.0006204 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.068751 electrons x Angstroem Tr[quadrupol] -14345.124894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 4.281211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10940E-02 rms(broyden)= 0.10934E-02 rms(prec ) = 0.15831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2205 12.3193 7.7074 4.6843 2.4103 2.2202 1.7903 1.6573 1.6573 1.1170 0.6645 0.6645 0.8056 0.8056 0.9158 0.9158 0.0205 0.7206 0.6805 0.6332 0.6332 0.4762 0.4762 0.4225 0.1703 0.1661 0.1672 0.3570 0.3570 0.2116 0.2116 0.3261 0.2998 0.2998 0.2989 0.2838 0.2720 0.2612 0.2442 0.2477 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93339993 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.04261368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74919855 PAW double counting = 61494.41157655 -59872.70410286 entropy T*S EENTRO = -0.00104704 eigenvalues EBANDS = -2589.62224928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18745599 eV energy without entropy = -417.18640894 energy(sigma->0) = -417.18710697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3154 total energy-change (2. order) :-0.1045768E-03 (-0.4537529E-07) number of electron 674.0000010 magnetization -0.0042870 augmentation part 200.2181261 magnetization -0.0036700 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.068830 electrons x Angstroem Tr[quadrupol] -14345.112117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 4.080790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57533E-03 rms(broyden)= 0.57435E-03 rms(prec ) = 0.82283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 12.4962 6.2682 6.2682 2.7997 2.2067 2.1495 1.6061 1.6061 1.2137 0.6614 0.6614 0.7873 0.7873 0.9270 0.9270 0.0206 0.7292 0.6801 0.6537 0.6537 0.4734 0.4734 0.5208 0.3966 0.3690 0.1704 0.1661 0.1670 0.1882 0.3463 0.2132 0.3232 0.3008 0.3008 0.2832 0.2745 0.2745 0.2607 0.2442 0.2472 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73297861 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.05298268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74919152 PAW double counting = 61494.42910586 -59872.72154548 entropy T*S EENTRO = -0.00105062 eigenvalues EBANDS = -2589.41163960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18756057 eV energy without entropy = -417.18650994 energy(sigma->0) = -417.18721036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.1373515E-03 (-0.4852650E-07) number of electron 674.0000010 magnetization -0.0056859 augmentation part 200.2181373 magnetization -0.0042094 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.069069 electrons x Angstroem Tr[quadrupol] -14345.098844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 3.888903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48075E-03 rms(broyden)= 0.47960E-03 rms(prec ) = 0.65085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 12.5641 6.9745 6.9745 2.9711 2.2459 2.2459 1.5865 1.5865 1.2905 0.6557 0.6557 0.7872 0.7872 0.9690 0.9108 0.7854 0.6842 0.6842 0.6829 0.0241 0.6038 0.4652 0.4652 0.4588 0.3736 0.1702 0.1662 0.1668 0.1898 0.3457 0.2121 0.3336 0.3203 0.3011 0.3011 0.2851 0.2609 0.2676 0.2676 0.2443 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54109064 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.04850975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74902834 PAW double counting = 61494.39690906 -59872.68914532 entropy T*S EENTRO = -0.00104935 eigenvalues EBANDS = -2589.22440338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18769792 eV energy without entropy = -417.18664857 energy(sigma->0) = -417.18734813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3139 total energy-change (2. order) :-0.7523530E-04 (-0.3735245E-07) number of electron 674.0000010 magnetization -0.0041024 augmentation part 200.2181325 magnetization -0.0024346 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.069238 electrons x Angstroem Tr[quadrupol] -14345.086108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 3.691831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35955E-03 rms(broyden)= 0.35800E-03 rms(prec ) = 0.43042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 12.6144 7.3833 7.3833 3.0766 2.2252 2.2252 1.6758 1.6758 1.3716 0.6758 0.6758 1.0111 0.7836 0.7836 0.8942 0.8942 0.7035 0.6683 0.6683 0.0252 0.6419 0.4627 0.4627 0.5037 0.3723 0.3603 0.1662 0.1670 0.1703 0.1894 0.3398 0.3207 0.3150 0.2120 0.3015 0.2854 0.2689 0.2648 0.2648 0.2415 0.2433 0.2433 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34401816 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.04435425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74893944 PAW double counting = 61494.37457506 -59872.66674557 entropy T*S EENTRO = -0.00104982 eigenvalues EBANDS = -2589.03153801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18777315 eV energy without entropy = -417.18672333 energy(sigma->0) = -417.18742321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.3973387E-04 (-0.3056997E-07) number of electron 674.0000010 magnetization -0.0046880 augmentation part 200.2181074 magnetization -0.0034755 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.069395 electrons x Angstroem Tr[quadrupol] -14345.074177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.493111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26371E-03 rms(broyden)= 0.26160E-03 rms(prec ) = 0.33102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 12.8545 7.7157 7.7157 3.0970 2.2596 2.2596 1.5592 1.5592 1.4229 0.7089 0.7089 1.0594 0.9626 0.9626 0.7672 0.7672 0.0251 0.6609 0.6609 0.7025 0.7025 0.5779 0.4711 0.4711 0.4559 0.3621 0.3621 0.1666 0.1668 0.1698 0.1762 0.2023 0.2120 0.3297 0.3209 0.3158 0.2998 0.2843 0.2661 0.2661 0.2688 0.2442 0.2454 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14529683 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.05073000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74896517 PAW double counting = 61494.38696767 -59872.67909097 entropy T*S EENTRO = -0.00104988 eigenvalues EBANDS = -2588.82655355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18781289 eV energy without entropy = -417.18676301 energy(sigma->0) = -417.18746293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2633 total energy-change (2. order) :-0.2649202E-04 (-0.1515624E-07) number of electron 674.0000010 magnetization -0.0021177 augmentation part 200.2181040 magnetization -0.0008318 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069516 electrons x Angstroem Tr[quadrupol] -14345.062318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.291800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21238E-03 rms(broyden)= 0.20976E-03 rms(prec ) = 0.22102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 11.7570 8.5123 5.1364 3.0658 2.3229 1.9161 1.7195 1.4250 1.1272 1.1272 0.8882 0.8882 0.9227 0.9227 0.0190 0.7103 0.6353 0.6353 0.5116 0.5116 0.5356 0.4231 0.3800 0.3530 0.3530 0.1679 0.1660 0.1795 0.1929 0.2254 0.3346 0.3309 0.3153 0.3041 0.2881 0.2699 0.2699 0.2544 0.2472 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.94398582 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.03746623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74889846 PAW double counting = 61494.36956745 -59872.66165207 entropy T*S EENTRO = -0.00105065 eigenvalues EBANDS = -2588.63850400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18783938 eV energy without entropy = -417.18678873 energy(sigma->0) = -417.18748916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2685 total energy-change (2. order) :-0.1986593E-04 (-0.1461694E-07) number of electron 674.0000010 magnetization -0.0009216 augmentation part 200.2180916 magnetization -0.0003618 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.069704 electrons x Angstroem Tr[quadrupol] -14345.039912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.884794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15395E-03 rms(broyden)= 0.15031E-03 rms(prec ) = 0.20409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 11.7581 8.4895 5.7305 3.0882 2.3665 2.0313 1.8226 1.4238 1.2129 1.2129 0.8727 0.8727 0.9406 0.8517 0.0192 0.7050 0.6481 0.6481 0.5169 0.5169 0.5738 0.4240 0.3731 0.3731 0.3815 0.1683 0.1660 0.1754 0.1971 0.3584 0.3376 0.3285 0.2253 0.3079 0.2997 0.2858 0.2715 0.2694 0.2542 0.2449 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53697857 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.02997329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74889056 PAW double counting = 61494.38350860 -59872.67570394 entropy T*S EENTRO = -0.00105086 eigenvalues EBANDS = -2588.23889071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18785924 eV energy without entropy = -417.18680838 energy(sigma->0) = -417.18750896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2674 total energy-change (2. order) :-0.1337227E-04 (-0.1872701E-07) number of electron 674.0000010 magnetization -0.0010811 augmentation part 200.2180786 magnetization -0.0008572 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.069903 electrons x Angstroem Tr[quadrupol] -14344.943973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 1.015920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20117E-03 rms(broyden)= 0.19841E-03 rms(prec ) = 0.28572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 11.7925 8.5720 5.8863 3.0878 2.4668 2.0552 1.8437 1.4673 1.2231 1.2231 0.9524 0.8534 0.8534 0.8494 0.7498 0.6764 0.6764 0.5384 0.5384 0.6374 0.0165 0.4183 0.4183 0.3928 0.3928 0.3665 0.1683 0.1662 0.1742 0.1972 0.3370 0.3312 0.3111 0.2932 0.2932 0.2278 0.2654 0.2654 0.2714 0.2542 0.2437 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66810406 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.03352136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74890262 PAW double counting = 61494.37590755 -59872.66810439 entropy T*S EENTRO = -0.00105131 eigenvalues EBANDS = -2586.36649163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18787262 eV energy without entropy = -417.18682131 energy(sigma->0) = -417.18752218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2516 total energy-change (2. order) :-0.7970688E-05 (-0.1094044E-07) number of electron 674.0000010 magnetization -0.0010811 augmentation part 200.2180786 magnetization -0.0008572 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.069863 electrons x Angstroem Tr[quadrupol] -14344.911736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 0.390005 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04218969 Ewald energy TEWEN = 353898.13774852 -Hartree energ DENC = -403762.02666877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74886234 PAW double counting = 61494.37301249 -59872.66524940 entropy T*S EENTRO = -0.00105175 eigenvalues EBANDS = -2585.74735703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18788059 eV energy without entropy = -417.18682884 energy(sigma->0) = -417.18753000 -------------------------------------------------------------------------------------------------------- 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 -73.9419 2 -73.9337 3 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5.2022 0.00000 407 5.2085 0.00000 408 5.2406 0.00000 409 5.2779 0.00000 410 5.3025 0.00000 411 5.3308 0.00000 412 5.3394 0.00000 413 5.6129 0.00000 414 5.6535 0.00000 415 5.7240 0.00000 416 5.7413 0.00000 417 5.7957 0.00000 418 5.8359 0.00000 419 5.8611 0.00000 420 5.8642 0.00000 421 6.0995 0.00000 422 6.1212 0.00000 423 6.2376 0.00000 424 6.2897 0.00000 425 6.3209 0.00000 426 6.3621 0.00000 427 6.3860 0.00000 428 6.4241 0.00000 429 6.4786 0.00000 430 6.5581 0.00000 431 6.7686 0.00000 432 6.8398 0.00000 433 6.8596 0.00000 434 6.8620 0.00000 435 6.8955 0.00000 436 6.9771 0.00000 437 7.0438 0.00000 438 7.0837 0.00000 439 7.1037 0.00000 440 7.1157 0.00000 441 7.2478 0.00000 442 7.2827 0.00000 443 7.3576 0.00000 444 7.3677 0.00000 445 7.4161 0.00000 446 7.4421 0.00000 447 7.5049 0.00000 448 7.5422 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3573 1.00000 2 -20.9691 1.00000 3 -20.8108 1.00000 4 -20.4643 1.00000 5 -12.3451 1.00000 6 -9.8053 1.00000 7 -9.6400 1.00000 8 -8.9633 1.00000 9 -8.6448 1.00000 10 -8.3526 1.00000 11 -8.3510 1.00000 12 -8.2871 1.00000 13 -7.6516 1.00000 14 -7.4638 1.00000 15 -7.4608 1.00000 16 -7.3342 1.00000 17 -7.2315 1.00000 18 -7.1421 1.00000 19 -7.1318 1.00000 20 -7.1258 1.00000 21 -7.1188 1.00000 22 -7.0531 1.00000 23 -6.9475 1.00000 24 -6.9429 1.00000 25 -6.8910 1.00000 26 -6.7907 1.00000 27 -6.7886 1.00000 28 -6.7841 1.00000 29 -6.7521 1.00000 30 -6.7225 1.00000 31 -6.7199 1.00000 32 -6.6214 1.00000 33 -6.6155 1.00000 34 -6.5847 1.00000 35 -6.5072 1.00000 36 -6.5053 1.00000 37 -6.4967 1.00000 38 -6.4005 1.00000 39 -6.3907 1.00000 40 -6.3872 1.00000 41 -6.3672 1.00000 42 -6.3589 1.00000 43 -6.3538 1.00000 44 -6.2536 1.00000 45 -6.2472 1.00000 46 -6.2398 1.00000 47 -6.2037 1.00000 48 -6.1500 1.00000 49 -6.1414 1.00000 50 -6.0767 1.00000 51 -6.0743 1.00000 52 -6.0531 1.00000 53 -6.0469 1.00000 54 -6.0294 1.00000 55 -6.0246 1.00000 56 -6.0180 1.00000 57 -6.0015 1.00000 58 -5.9874 1.00000 59 -5.9835 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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) -37.72125 E6 (eV) : -19.9456 E8 (eV) : -17.7756 % 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 389348.45337388838.70902************ -330.94612 -209.39659 -41.79656 Hartree399585.65015399192.30752************ -233.56468 -176.93261 14.80398 E(xc) -2991.05947 -2991.39607 -3009.40181 -0.39172 -0.14006 -0.29952 Local ************************807153.85314 543.32469 386.10375 16.43070 n-local 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-.165E+02 -.102E-03 -.101E-03 -.232E-03 ----------------------------------------------------------------------------------------------- -.730E+02 -.291E+02 0.190E+02 0.227E-12 -.398E-12 -.191E-10 0.730E+02 0.291E+02 -.191E+02 0.295E-04 -.437E-03 0.409E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00171 6.36559 0.01955 0.000594 -0.001993 -0.005075 9.61863 8.76669 0.01700 -0.001642 0.001101 -0.003007 8.23219 6.36658 0.01869 0.001383 -0.001012 -0.004399 6.84450 8.76693 0.02667 0.003876 -0.000912 -0.001509 12.38700 3.96440 0.02071 0.000566 -0.000486 -0.003083 11.00364 1.56245 0.03072 0.000878 0.001007 -0.002960 9.61765 3.96437 0.02179 0.001276 0.000031 -0.003611 2.68826 1.56528 0.01893 0.002007 -0.004956 -0.008049 15.16033 8.76633 0.03244 0.003350 0.000354 0.000140 13.77224 6.36728 0.01688 0.002917 -0.000986 -0.001108 12.38725 8.76617 0.02418 0.002318 0.000077 -0.000188 5.45918 6.36616 0.01612 0.003772 0.000969 -0.001811 8.23082 1.56287 0.02655 0.002725 0.000966 -0.002465 6.84660 3.96393 0.02038 0.003200 0.000072 -0.005512 5.45987 1.56302 0.02427 -0.000128 -0.001733 -0.011047 4.07326 3.96421 0.01478 0.001212 0.000186 -0.007916 12.38748 7.16052 2.31666 -0.000017 -0.001035 -0.005882 11.00249 4.75712 2.31692 -0.006629 0.002571 0.006086 9.61710 7.16404 2.31384 0.000089 -0.002526 -0.004116 13.77408 4.75983 2.30713 0.002240 -0.000283 -0.004851 11.00274 9.56067 2.32314 -0.002094 0.000991 -0.007095 4.07489 2.36034 2.31501 -0.003319 -0.002235 -0.008935 8.23357 9.56471 2.31450 -0.001630 -0.012547 0.010763 12.39244 2.35700 2.32134 -0.003861 -0.002690 -0.008877 8.23081 4.76074 2.31312 -0.002204 0.003163 0.002963 6.84349 7.16087 2.31564 0.001155 -0.004337 0.005576 5.45847 4.75944 2.30707 0.002167 0.002269 -0.003172 15.16076 7.15851 2.31793 0.004005 -0.000266 0.001981 9.61915 2.35549 2.32161 -0.000081 0.004287 0.003155 13.77346 9.56005 2.32654 0.001784 0.000456 -0.001388 6.84482 2.35854 2.31998 -0.000250 0.000005 -0.011562 16.54715 9.55347 2.33553 0.002633 -0.002716 -0.003619 5.46034 3.15167 4.56854 -0.001088 -0.003594 -0.020299 4.06945 5.55242 4.55545 -0.002454 -0.003126 -0.002517 2.68192 3.15167 4.57063 -0.011191 -0.003104 -0.017875 12.38301 5.55003 4.56648 -0.004613 0.001623 -0.009279 6.84618 0.75608 4.58467 0.002119 0.000857 -0.012101 11.00170 7.95576 4.57881 0.002169 -0.003937 -0.010016 4.07174 0.75668 4.57969 -0.003454 -0.005061 -0.010157 13.77299 7.96048 4.57685 -0.000609 0.000862 -0.006102 9.61775 5.55284 4.56929 -0.000764 -0.012387 0.002544 8.23902 3.15144 4.57156 0.002847 0.001279 0.003707 6.84438 5.55471 4.56277 -0.013647 -0.007972 -0.000842 11.00122 3.14818 4.58063 -0.012872 0.007578 0.003781 8.23051 7.96347 4.56804 -0.000559 -0.004264 -0.007380 1.29882 0.75278 4.58437 -0.004617 -0.005511 -0.007867 5.45862 7.94580 4.59586 -0.002219 -0.004392 0.003389 9.61785 0.75141 4.58959 0.001052 -0.000070 -0.009382 6.85038 3.93429 6.84690 -0.006701 -0.017480 -0.007371 5.45680 1.54427 6.88087 -0.005215 -0.014002 -0.015611 4.05332 3.93191 6.83418 -0.003431 -0.010488 -0.015837 8.22973 1.54765 6.88811 0.002146 -0.002298 0.004981 5.45227 6.33969 6.86310 -0.006080 -0.013990 0.024930 15.15258 8.75289 6.89051 -0.003563 -0.000809 -0.009521 13.75131 6.35672 6.84022 -0.008132 -0.007477 -0.009546 12.38266 8.75482 6.88342 -0.004187 -0.001301 -0.012946 2.67881 1.54260 6.88098 -0.003785 -0.006890 -0.018969 12.37553 3.94795 6.87401 -0.006436 -0.001977 -0.011104 10.99650 1.54879 6.88840 -0.000749 0.000849 -0.015445 9.61500 3.94874 6.88859 -0.015342 0.001732 0.068532 9.61378 8.75207 6.87661 0.004988 0.001419 -0.003191 8.24097 6.35768 6.84449 0.004780 0.014631 -0.041083 6.84661 8.75183 6.88209 -0.009840 -0.003460 -0.000924 10.99835 6.35170 6.87470 -0.005500 -0.006820 0.002045 8.43405 3.39490 9.61583 0.075608 -0.669341 -0.157202 8.24960 5.29540 8.91323 0.156136 0.024267 0.375005 5.52300 4.89157 9.62284 0.071876 -0.006610 0.128957 4.70317 6.19717 9.60036 -0.126823 0.102494 0.132334 7.61186 5.42455 9.68434 -0.028214 0.236415 0.229002 4.74311 5.31145 9.19833 -0.055469 0.140923 -0.035217 8.50000 3.29830 10.59630 0.113267 0.157599 -0.193415 6.39622 4.39991 11.47075 0.302202 -0.020994 0.139965 7.80179 4.66244 11.16971 -0.413928 0.167034 -0.367401 ----------------------------------------------------------------------------------- total drift: -0.000156 -0.000122 -0.005927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9091292824 eV energy without entropy= -454.9080775342 energy(sigma->0) = -454.90877870 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.806 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.794 53 0.361 0.216 7.203 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.203 7.791 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.377 0.219 7.205 7.801 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 1.151 0.637 0.353 2.141 66 1.122 0.644 0.324 2.091 67 1.155 0.648 0.350 2.153 68 1.179 0.629 0.354 2.162 69 0.151 0.633 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.154 0.626 0.000 0.780 73 0.523 0.670 0.097 1.290 -------------------------------------------------- tot 29.41 21.36 462.32 513.09 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): 6117.950 User time (sec): 4958.370 System time (sec): 1159.580 Elapsed time (sec): 6121.031 Maximum memory used (kb): 212572. Average memory used (kb): N/A Minor page faults: 581607 Major page faults: 10 Voluntary context switches: 2987