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 2024.09.18 12:02:43 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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 14 2.77 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 25 2.80 19 2.80 26 2.80 4 0.161 0.913 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.911 0.163 0.001- 13 2.77 8 2.77 4 2.77 9 2.77 7 2.77 5 2.77 29 2.80 32 2.80 24 2.80 7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79 28 2.80 10 0.911 0.663 0.001- 12 2.77 11 2.77 9 2.77 16 2.77 1 2.77 5 2.77 17 2.79 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 13 2.77 10 2.77 15 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 12 2.77 13 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 8 2.77 14 2.77 15 2.77 20 2.80 22 2.80 27 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 28 2.77 20 2.77 30 2.77 19 2.77 21 2.77 10 2.79 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77 25 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 25 2.77 17 2.77 18 2.77 26 2.77 3 2.80 1 2.80 2 2.80 20 0.995 0.496 0.080- 36 2.75 34 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77 18 2.77 16 2.80 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.244 0.247 0.080- 35 2.76 39 2.76 33 2.76 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.80 25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.77 28 2.77 20 2.77 22 2.77 26 2.77 31 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.995 0.746 0.080- 40 2.75 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.79 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.78 31 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78 30 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78 24 2.78 9 2.79 4 2.80 6 2.80 33 0.328 0.329 0.158- 31 2.76 22 2.76 35 2.76 27 2.77 43 2.77 34 2.77 37 2.77 42 2.77 39 2.78 51 2.80 49 2.80 50 2.80 34 0.078 0.579 0.158- 27 2.75 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.81 35 0.079 0.329 0.158- 22 2.76 33 2.76 24 2.77 34 2.77 20 2.77 39 2.77 36 2.77 51 2.78 46 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.77 40 2.78 55 2.78 64 2.80 58 2.81 37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.75 17 2.76 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.80 41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 43 2.77 36 2.77 38 2.78 45 2.78 64 2.80 62 2.80 60 2.82 42 0.578 0.329 0.157- 29 2.75 31 2.76 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 26 2.77 41 2.77 47 2.77 42 2.77 34 2.77 45 2.78 53 2.78 62 2.81 49 2.81 44 0.828 0.329 0.158- 24 2.76 29 2.76 18 2.77 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.78 41 2.78 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.828 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 45 2.77 40 2.77 53 2.77 46 2.78 48 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.78 59 2.80 54 2.80 52 2.82 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81 43 2.81 50 0.412 0.160 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81 34 2.81 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.78 56 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.65 63 2.76 54 2.77 47 2.77 62 2.78 43 2.78 34 2.79 55 2.80 51 2.80 49 2.81 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80 37 2.80 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.81 59 0.912 0.161 0.237- 54 2.77 57 2.77 58 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.21 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80 43 2.81 45 2.82 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.80 45 2.80 46 2.80 64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.80 38 2.81 65 0.566 0.355 0.320- 66 2.15 66 0.447 0.574 0.307- 69 1.07 65 2.15 62 2.21 67 0.253 0.495 0.325- 70 0.97 68 1.51 68 0.117 0.631 0.324- 70 0.96 67 1.51 53 2.65 69 0.427 0.509 0.329- 66 1.07 70 0.158 0.536 0.314- 68 0.96 67 0.97 71 0.619 0.364 0.376- 72 0.305 0.506 0.392- 73 0.452 0.475 0.392- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661138640 0.663039260 0.001088120 0.411143270 0.912971060 0.000980590 0.411192760 0.662949200 0.001158060 0.161099620 0.913068130 0.001088420 0.911207160 0.412886980 0.001138260 0.911135160 0.162959130 0.001116770 0.661211150 0.412953550 0.001088090 0.161029210 0.163011150 0.001078400 0.911165490 0.913007490 0.001237160 0.911154320 0.663023420 0.001175250 0.661156160 0.912970750 0.001119510 0.161053630 0.663017400 0.001199310 0.661262280 0.162869130 0.001121940 0.411178140 0.412967140 0.001161430 0.411203000 0.163007530 0.001153140 0.161117010 0.413005500 0.001142210 0.744658730 0.746070760 0.080049090 0.744610350 0.496211960 0.080023230 0.494529380 0.746231950 0.080131350 0.994854810 0.496265050 0.080190450 0.494454540 0.996184490 0.080046430 0.244462590 0.246563660 0.080187460 0.244601310 0.996291250 0.079947150 0.994799220 0.246528720 0.080251060 0.494241990 0.496341600 0.080122780 0.244481700 0.745999690 0.080142550 0.244313740 0.496288150 0.080271000 0.994828290 0.745720990 0.080139350 0.744546610 0.246244950 0.080036320 0.744602850 0.996114950 0.080079080 0.494138900 0.246413530 0.080162750 0.994806330 0.995752700 0.080164750 0.328111410 0.329212260 0.157811930 0.078204210 0.578942110 0.157534610 0.078752760 0.329217130 0.157896000 0.828070900 0.578652590 0.157341570 0.578406540 0.079239250 0.157487930 0.578184160 0.828832090 0.157452540 0.328201520 0.078788040 0.157420470 0.828058320 0.829194340 0.157298380 0.578373820 0.578348230 0.157583790 0.578488530 0.328853770 0.157348030 0.328386430 0.578666380 0.157768840 0.828092680 0.328839090 0.157505170 0.327983910 0.829163870 0.157390530 0.077823580 0.079082660 0.157352330 0.078398950 0.828448840 0.157730420 0.827865390 0.079298270 0.157531100 0.414739540 0.409625470 0.236747730 0.412449790 0.160215950 0.236408070 0.160956620 0.410845590 0.236637540 0.662018000 0.161699390 0.237547170 0.161595390 0.663316860 0.236080740 0.910969400 0.912315500 0.236565950 0.909330850 0.662645850 0.235838200 0.661529430 0.911562410 0.236537240 0.161996330 0.160450820 0.236454270 0.911129410 0.411303150 0.236525720 0.912022730 0.161302180 0.236607320 0.662213270 0.410951480 0.237511160 0.412091450 0.911051960 0.236599760 0.412822510 0.661829220 0.237005530 0.162175240 0.911935200 0.236520300 0.661677230 0.661404320 0.236675040 0.566131430 0.354627550 0.319979330 0.446705710 0.574403520 0.307153890 0.252972850 0.494984530 0.325015260 0.117169040 0.631223090 0.323561380 0.426674750 0.509190240 0.329493080 0.157522660 0.535555750 0.314464480 0.619472960 0.363692520 0.375990700 0.304960570 0.505853310 0.391549560 0.452055560 0.474623420 0.391866880 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66113864 0.66303926 0.00108812 0.41114327 0.91297106 0.00098059 0.41119276 0.66294920 0.00115806 0.16109962 0.91306813 0.00108842 0.91120716 0.41288698 0.00113826 0.91113516 0.16295913 0.00111677 0.66121115 0.41295355 0.00108809 0.16102921 0.16301115 0.00107840 0.91116549 0.91300749 0.00123716 0.91115432 0.66302342 0.00117525 0.66115616 0.91297075 0.00111951 0.16105363 0.66301740 0.00119931 0.66126228 0.16286913 0.00112194 0.41117814 0.41296714 0.00116143 0.41120300 0.16300753 0.00115314 0.16111701 0.41300550 0.00114221 0.74465873 0.74607076 0.08004909 0.74461035 0.49621196 0.08002323 0.49452938 0.74623195 0.08013135 0.99485481 0.49626505 0.08019045 0.49445454 0.99618449 0.08004643 0.24446259 0.24656366 0.08018746 0.24460131 0.99629125 0.07994715 0.99479922 0.24652872 0.08025106 0.49424199 0.49634160 0.08012278 0.24448170 0.74599969 0.08014255 0.24431374 0.49628815 0.08027100 0.99482829 0.74572099 0.08013935 0.74454661 0.24624495 0.08003632 0.74460285 0.99611495 0.08007908 0.49413890 0.24641353 0.08016275 0.99480633 0.99575270 0.08016475 0.32811141 0.32921226 0.15781193 0.07820421 0.57894211 0.15753461 0.07875276 0.32921713 0.15789600 0.82807090 0.57865259 0.15734157 0.57840654 0.07923925 0.15748793 0.57818416 0.82883209 0.15745254 0.32820152 0.07878804 0.15742047 0.82805832 0.82919434 0.15729838 0.57837382 0.57834823 0.15758379 0.57848853 0.32885377 0.15734803 0.32838643 0.57866638 0.15776884 0.82809268 0.32883909 0.15750517 0.32798391 0.82916387 0.15739053 0.07782358 0.07908266 0.15735233 0.07839895 0.82844884 0.15773042 0.82786539 0.07929827 0.15753110 0.41473954 0.40962547 0.23674773 0.41244979 0.16021595 0.23640807 0.16095662 0.41084559 0.23663754 0.66201800 0.16169939 0.23754717 0.16159539 0.66331686 0.23608074 0.91096940 0.91231550 0.23656595 0.90933085 0.66264585 0.23583820 0.66152943 0.91156241 0.23653724 0.16199633 0.16045082 0.23645427 0.91112941 0.41130315 0.23652572 0.91202273 0.16130218 0.23660732 0.66221327 0.41095148 0.23751116 0.41209145 0.91105196 0.23659976 0.41282251 0.66182922 0.23700553 0.16217524 0.91193520 0.23652030 0.66167723 0.66140432 0.23667504 0.56613143 0.35462755 0.31997933 0.44670571 0.57440352 0.30715389 0.25297285 0.49498453 0.32501526 0.11716904 0.63122309 0.32356138 0.42667475 0.50919024 0.32949308 0.15752266 0.53555575 0.31446448 0.61947296 0.36369252 0.37599070 0.30496057 0.50585331 0.39154956 0.45205556 0.47462342 0.39186688 position of ions in cartesian coordinates (Angst): 11.00550187 6.36619562 0.03161251 9.61931267 8.76592490 0.02848850 8.23387788 6.36533090 0.03364444 6.84764206 8.76685692 0.03162123 12.39127985 3.96434938 0.03306920 11.00501924 1.56465802 0.03244486 9.61996834 3.96498856 0.03161164 2.68895864 1.56515750 0.03133012 15.16321052 8.76627469 0.03594248 13.77731267 6.36604353 0.03414385 12.39117864 8.76592192 0.03252447 5.46098865 6.36598573 0.03484285 8.23420493 1.56379389 0.03259506 6.84795292 3.96511904 0.03374234 5.46259013 1.56512274 0.03350150 4.07576306 3.96548736 0.03318396 12.39176158 7.16342559 2.32561913 11.00614562 4.76439722 2.32486783 9.61949627 7.16497326 2.32800898 13.78087500 4.76490696 2.32972598 11.00426574 9.56490168 2.32554185 4.07714520 2.36738997 2.32963911 8.23476001 9.56592674 2.32265753 12.39585801 2.36705449 2.33148684 8.23105553 4.76564196 2.32776000 6.84595535 7.16274321 2.32833437 5.45982995 4.76512876 2.33206615 15.16342732 7.16006726 2.32824140 9.61975951 2.36432986 2.32524813 13.77724932 9.56423399 2.32649041 6.84444902 2.36594849 2.32892123 16.54922194 9.56075583 2.32897933 5.46270955 3.16094351 4.58481718 4.07637838 5.55873377 4.57676037 2.69812235 3.16099027 4.58725962 12.38846977 5.55595393 4.57115209 6.85199370 0.76081855 4.57540420 11.00485806 7.95806151 4.57437603 4.07549463 0.75648624 4.57344432 13.77719577 7.96153967 4.56989731 9.61841623 5.55303161 4.57818916 8.23662814 3.15750146 4.57133977 6.84859492 5.55608633 4.58356531 11.00388278 3.15736051 4.57590506 8.23275234 7.96124711 4.57257449 1.30121289 0.75931504 4.57146469 5.46166534 7.95438173 4.58244912 9.61804597 0.76138523 4.57665839 6.86891343 3.93303388 6.87809255 5.46093819 1.53831928 6.86822461 4.06201148 3.94474890 6.87489126 8.23609912 1.55256259 6.90131821 5.46865513 6.36886100 6.85871488 15.15720048 8.75963052 6.87281140 13.75500301 6.36241828 6.85166851 12.38750998 8.75239970 6.87197731 2.68548794 1.54057440 6.86956683 12.38163796 3.94914218 6.87164262 11.00567442 1.54874876 6.87401330 9.61998037 3.94576561 6.90027203 9.61918662 8.74749859 6.87379366 8.24573820 6.35457737 6.88558226 6.85328701 8.75597905 6.87148516 11.00240995 6.35049768 6.87598073 8.24250186 3.40496934 9.29617127 8.13675789 5.51515633 8.92356130 5.54860608 4.75261200 9.44247718 4.79819448 6.06071150 9.40023846 7.55317015 4.88900864 9.57256865 4.71526395 5.14215805 9.13595158 8.88414522 3.49200698 10.92343666 6.18523921 4.85696899 11.37545907 7.64294521 4.55711406 11.38467798 -------------------------------------------------------------------------------------------------------- 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 4625 (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 : 8984 total energy-change (2. order) : 0.4222024E+04 (-0.2537491E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14405.730237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079038 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404656.47066650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05003188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00052839 eigenvalues EBANDS = 2487.18295256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.02409328 eV energy without entropy = 4222.02356490 energy(sigma->0) = 4222.02391716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4321622E+04 (-0.3916382E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14405.730237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079038 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404656.47066650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05003188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00128735 eigenvalues EBANDS = -1834.43722239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.59789741 eV energy without entropy = -99.59661006 energy(sigma->0) = -99.59746829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3244040E+03 (-0.3025146E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14405.730237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079038 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404656.47066650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05003188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01550095 eigenvalues EBANDS = -2158.85797847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.00186520 eV energy without entropy = -424.01736614 energy(sigma->0) = -424.00703218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.8760200E+01 (-0.8642764E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14405.730237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079038 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404656.47066650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05003188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01553996 eigenvalues EBANDS = -2167.61821732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.76206503 eV energy without entropy = -432.77760499 energy(sigma->0) = -432.76724501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.3035142E+00 (-0.3027875E+00) number of electron 674.0000009 magnetization 69.9025011 augmentation part 187.9531150 magnetization 53.1611747 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14405.730237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97596E+01 rms(broyden)= 0.97592E+01 rms(prec ) = 0.98488E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079038 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404656.47066650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05003188 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01561720 eigenvalues EBANDS = -2167.92180872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.06557919 eV energy without entropy = -433.08119639 energy(sigma->0) = -433.07078492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9645 total energy-change (2. order) : 0.2498101E+02 (-0.1054084E+02) number of electron 674.0000009 magnetization 68.1551650 augmentation part 200.8318466 magnetization 53.2544153 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.499909 electrons x Angstroem Tr[quadrupol] -14389.211253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065817 eV added-field ion interaction 7.923999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84964E+01 rms(broyden)= 0.84952E+01 rms(prec ) = 0.96872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 0.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51047475 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403718.53936989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12722565 PAW double counting = 51823.08120233 -50115.47674839 entropy T*S EENTRO = -0.00806421 eigenvalues EBANDS = -3001.52782188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.08456878 eV energy without entropy = -408.07650456 energy(sigma->0) = -408.08188071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.4407002E+03 (-0.4161523E+02) number of electron 674.0000009 magnetization 66.9277136 augmentation part 181.8322093 magnetization 49.5742379 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.251640 electrons x Angstroem Tr[quadrupol] -14402.790017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.538442 eV added-field ion interaction -276.309153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15590E+02 rms(broyden)= 0.15589E+02 rms(prec ) = 0.21456E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4429 0.7899 0.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1075.80469773 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404553.17810651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.62549044 PAW double counting = 54143.64536191 -52453.72405885 entropy T*S EENTRO = -0.00176648 eigenvalues EBANDS = -2297.70490579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.78475468 eV energy without entropy = -848.78298820 energy(sigma->0) = -848.78416585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9963 total energy-change (2. order) : 0.3713148E+03 (-0.9024565E+01) number of electron 674.0000009 magnetization 63.1669266 augmentation part 193.7847152 magnetization 51.5357532 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.417505 electrons x Angstroem Tr[quadrupol] -14412.592226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005100 eV added-field ion interaction -12.171138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89241E+01 rms(broyden)= 0.89238E+01 rms(prec ) = 0.10052E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5406 1.2067 0.2720 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47605510 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404556.90930912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.43890593 PAW double counting = 55622.97684455 -53952.42241535 entropy T*S EENTRO = 0.01479557 eigenvalues EBANDS = -2167.79337318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.46996362 eV energy without entropy = -477.48475919 energy(sigma->0) = -477.47489548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.3128495E+01 (-0.7329847E+01) number of electron 674.0000010 magnetization 59.5478583 augmentation part 198.0392119 magnetization 44.9359361 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.496034 electrons x Angstroem Tr[quadrupol] -14390.358321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.182268 eV added-field ion interaction -102.553594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87004E+01 rms(broyden)= 0.87002E+01 rms(prec ) = 0.12141E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 1.9573 0.5660 0.2834 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.91643093 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403879.45661006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53364609 PAW double counting = 59362.63816067 -57731.16664635 entropy T*S EENTRO = -0.00592713 eigenvalues EBANDS = -2726.80604586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.59845885 eV energy without entropy = -480.59253172 energy(sigma->0) = -480.59648314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.1021445E+03 (-0.4194661E+01) number of electron 674.0000009 magnetization 58.3412536 augmentation part 199.1865824 magnetization 43.1519775 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.789834 electrons x Angstroem Tr[quadrupol] -14427.239724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.227701 eV added-field ion interaction -122.948716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39208E+01 rms(broyden)= 0.39204E+01 rms(prec ) = 0.50658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.8757 0.5575 0.5575 0.2576 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1230.47587559 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404710.47396177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.12609007 PAW double counting = 61955.61202119 -60334.60606428 entropy T*S EENTRO = 0.00822753 eigenvalues EBANDS = -1767.34468081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.45395962 eV energy without entropy = -378.46218715 energy(sigma->0) = -378.45670213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.1053521E+02 (-0.2039889E+01) number of electron 674.0000010 magnetization 57.0633412 augmentation part 199.8091863 magnetization 40.0049615 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.433427 electrons x Angstroem Tr[quadrupol] -14428.821012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173239 eV added-field ion interaction -78.199914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28798E+01 rms(broyden)= 0.28795E+01 rms(prec ) = 0.31258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6529 1.9065 0.6670 0.6670 0.1089 0.3344 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.27913931 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404652.81929043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.88198857 PAW double counting = 61717.60521911 -60094.39588600 entropy T*S EENTRO = 0.00511536 eigenvalues EBANDS = -1861.22356352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.91874472 eV energy without entropy = -367.92386008 energy(sigma->0) = -367.92044984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) : 0.9489877E+00 (-0.7963972E+00) number of electron 674.0000009 magnetization 55.7648086 augmentation part 201.3312227 magnetization 39.4174846 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.728755 electrons x Angstroem Tr[quadrupol] -14421.502050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015537 eV added-field ion interaction -21.244715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25051E+01 rms(broyden)= 0.25046E+01 rms(prec ) = 0.31259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6361 2.0821 0.5869 0.5869 0.5133 0.1088 0.2873 0.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.39203993 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404439.53016734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70393221 PAW double counting = 61722.94333725 -60103.02014184 entropy T*S EENTRO = 0.01986827 eigenvalues EBANDS = -2125.22715842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.96975706 eV energy without entropy = -366.98962533 energy(sigma->0) = -366.97637982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) :-0.7147823E+00 (-0.4398625E+00) number of electron 674.0000009 magnetization 54.8430352 augmentation part 201.1676755 magnetization 38.9794255 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.210196 electrons x Angstroem Tr[quadrupol] -14416.305062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001293 eV added-field ion interaction -8.009083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15822E+01 rms(broyden)= 0.15821E+01 rms(prec ) = 0.17540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 2.0444 0.6512 0.6512 0.4858 0.4858 0.1088 0.2639 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.64191677 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404349.79703523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04351632 PAW double counting = 62018.79205727 -60402.58258054 entropy T*S EENTRO = -0.01078841 eigenvalues EBANDS = -2221.52015842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.68453939 eV energy without entropy = -367.67375098 energy(sigma->0) = -367.68094325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.2184106E+01 (-0.1497820E+00) number of electron 674.0000009 magnetization 53.3620162 augmentation part 200.9308243 magnetization 36.9020648 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.041288 electrons x Angstroem Tr[quadrupol] -14413.626962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.450021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12608E+01 rms(broyden)= 0.12608E+01 rms(prec ) = 0.13904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 2.0194 0.7742 0.7742 0.5499 0.5499 0.1088 0.4184 0.2754 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20222214 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404308.63365017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.79871586 PAW double counting = 61755.10836146 -60136.34686454 entropy T*S EENTRO = -0.00074657 eigenvalues EBANDS = -2271.74521630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.86864526 eV energy without entropy = -369.86789868 energy(sigma->0) = -369.86839640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.4942310E+01 (-0.1585728E+00) number of electron 674.0000009 magnetization 49.4995398 augmentation part 200.7923582 magnetization 33.9993608 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.315514 electrons x Angstroem Tr[quadrupol] -14409.306336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002912 eV added-field ion interaction 6.373761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14199E+01 rms(broyden)= 0.14199E+01 rms(prec ) = 0.15832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 1.8687 1.2085 1.2085 0.6040 0.6040 0.5746 0.1088 0.2825 0.2724 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02314075 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404229.98784470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.56568616 PAW double counting = 61563.86198628 -59944.00336689 entropy T*S EENTRO = -0.00008321 eigenvalues EBANDS = -2361.01900609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.81095482 eV energy without entropy = -374.81087162 energy(sigma->0) = -374.81092709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.8730553E+01 (-0.3406647E+00) number of electron 674.0000009 magnetization 47.9138847 augmentation part 200.5322211 magnetization 32.6966861 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.009717 electrons x Angstroem Tr[quadrupol] -14400.540984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029827 eV added-field ion interaction 56.548984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10242E+01 rms(broyden)= 0.10241E+01 rms(prec ) = 0.10955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6955 1.7750 1.7750 0.8160 0.8160 0.6249 0.6249 0.1088 0.3411 0.2792 0.2792 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.17145004 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404049.62603016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.77857508 PAW double counting = 61312.50536190 -59692.00937672 entropy T*S EENTRO = -0.00149138 eigenvalues EBANDS = -2594.10852932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54150769 eV energy without entropy = -383.54001631 energy(sigma->0) = -383.54101057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.1647557E+01 (-0.7284178E-01) number of electron 674.0000009 magnetization 47.1687885 augmentation part 200.4743911 magnetization 32.4504969 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.035195 electrons x Angstroem Tr[quadrupol] -14399.230849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031351 eV added-field ion interaction 70.330454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96771E+00 rms(broyden)= 0.96769E+00 rms(prec ) = 0.10801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.7913 1.7913 0.8165 0.8165 0.6449 0.6449 0.1088 0.3448 0.3448 0.2736 0.2736 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.95139549 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404016.12581871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.93528609 PAW double counting = 61253.80879504 -59632.90761059 entropy T*S EENTRO = -0.01319973 eigenvalues EBANDS = -2642.58644528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18906482 eV energy without entropy = -385.17586508 energy(sigma->0) = -385.18466490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.7854052E+00 (-0.2737933E-01) number of electron 674.0000009 magnetization 44.7439059 augmentation part 200.4151411 magnetization 30.3601470 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.975537 electrons x Angstroem Tr[quadrupol] -14399.651382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027842 eV added-field ion interaction 72.098637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89066E+00 rms(broyden)= 0.89066E+00 rms(prec ) = 0.10046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 1.8042 1.8042 0.8332 0.8332 0.7646 0.7646 0.5819 0.5819 0.1088 0.2741 0.2741 0.2718 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.72308827 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404022.29960807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.47567497 PAW double counting = 61236.30519977 -59615.05583781 entropy T*S EENTRO = -0.01331936 eigenvalues EBANDS = -2638.85820062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.97446999 eV energy without entropy = -385.96115063 energy(sigma->0) = -385.97003020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.3945009E+01 (-0.9189283E-01) number of electron 674.0000009 magnetization 42.5799940 augmentation part 200.3217214 magnetization 29.0915847 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.955862 electrons x Angstroem Tr[quadrupol] -14399.611485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026730 eV added-field ion interaction 67.792578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81468E+00 rms(broyden)= 0.81468E+00 rms(prec ) = 0.92633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 1.9431 1.9431 1.0568 1.0568 0.7188 0.7188 0.6016 0.6016 0.1088 0.3486 0.2762 0.2762 0.2590 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.41814017 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404035.44311730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.64358353 PAW double counting = 61201.97892068 -59580.29934957 entropy T*S EENTRO = -0.00980117 eigenvalues EBANDS = -2622.95638864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.91947943 eV energy without entropy = -389.90967826 energy(sigma->0) = -389.91621238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.2607197E+01 (-0.5971267E-01) number of electron 674.0000009 magnetization 39.6202429 augmentation part 200.2627655 magnetization 26.8628244 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.929582 electrons x Angstroem Tr[quadrupol] -14399.967660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025280 eV added-field ion interaction 63.155204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68755E+00 rms(broyden)= 0.68754E+00 rms(prec ) = 0.76753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.2398 2.2398 1.1723 1.1723 0.7141 0.7141 0.6155 0.6155 0.1088 0.4132 0.2976 0.2765 0.2765 0.2046 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.78221575 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404052.44117480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.71122764 PAW double counting = 61146.80634910 -59524.59210696 entropy T*S EENTRO = -0.00912970 eigenvalues EBANDS = -2602.53259033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52667644 eV energy without entropy = -392.51754674 energy(sigma->0) = -392.52363321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12138 total energy-change (2. order) :-0.3289714E+01 (-0.8371243E-01) number of electron 674.0000009 magnetization 36.2398443 augmentation part 200.1886263 magnetization 24.4359608 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.853182 electrons x Angstroem Tr[quadrupol] -14401.096090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021296 eV added-field ion interaction 57.964634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54126E+00 rms(broyden)= 0.54123E+00 rms(prec ) = 0.56756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7917 2.5535 2.5535 1.2964 1.2964 0.6376 0.6376 0.6951 0.6951 0.4817 0.4817 0.1088 0.2768 0.2768 0.2661 0.2086 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.59563127 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404080.91694618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.18574444 PAW double counting = 61045.43713923 -59422.26026274 entropy T*S EENTRO = -0.01489954 eigenvalues EBANDS = -2570.59132994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.81639059 eV energy without entropy = -395.80149106 energy(sigma->0) = -395.81142408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12227 total energy-change (2. order) :-0.3438118E+01 (-0.8603005E-01) number of electron 674.0000009 magnetization 32.5184478 augmentation part 200.0917166 magnetization 21.7803289 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.791885 electrons x Angstroem Tr[quadrupol] -14401.766367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018346 eV added-field ion interaction 46.712081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51522E+00 rms(broyden)= 0.51520E+00 rms(prec ) = 0.52885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 3.4890 2.3260 1.4565 1.4565 0.7955 0.7955 0.6389 0.6389 0.5658 0.4939 0.1088 0.3097 0.2921 0.2686 0.2686 0.2042 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.34602784 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404104.76462871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61193734 PAW double counting = 60947.27087751 -59323.28620309 entropy T*S EENTRO = -0.01114550 eigenvalues EBANDS = -2537.16990732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.25450907 eV energy without entropy = -399.24336356 energy(sigma->0) = -399.25079390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12055 total energy-change (2. order) :-0.3194656E+01 (-0.7848131E-01) number of electron 674.0000009 magnetization 28.2799350 augmentation part 200.0198362 magnetization 18.6669614 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.715300 electrons x Angstroem Tr[quadrupol] -14402.372884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014969 eV added-field ion interaction 35.791868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50866E+00 rms(broyden)= 0.50865E+00 rms(prec ) = 0.52891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 4.5017 2.1721 1.5588 1.5588 0.8833 0.8833 0.6308 0.6308 0.5459 0.5459 0.4545 0.1088 0.3150 0.2737 0.2737 0.2608 0.2047 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.42919191 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404117.72231889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18583681 PAW double counting = 60913.24114493 -59289.23645794 entropy T*S EENTRO = -0.01332510 eigenvalues EBANDS = -2514.08176989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.44916531 eV energy without entropy = -402.43584021 energy(sigma->0) = -402.44472361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12426 total energy-change (2. order) :-0.2961506E+01 (-0.8766163E-01) number of electron 674.0000009 magnetization 23.4602335 augmentation part 199.9654695 magnetization 15.4014491 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.568200 electrons x Angstroem Tr[quadrupol] -14403.379035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009445 eV added-field ion interaction 23.345406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51619E+00 rms(broyden)= 0.51618E+00 rms(prec ) = 0.53773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 5.4750 2.0949 1.6607 1.6607 0.9957 0.9957 0.6350 0.6350 0.6178 0.6178 0.4545 0.1088 0.3514 0.2750 0.2750 0.2649 0.2330 0.2042 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.98825310 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404132.96839075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84347577 PAW double counting = 60898.56621222 -59274.79698934 entropy T*S EENTRO = -0.02316458 eigenvalues EBANDS = -2486.76860015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.41067086 eV energy without entropy = -405.38750628 energy(sigma->0) = -405.40294933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12658 total energy-change (2. order) :-0.2385010E+01 (-0.9524940E-01) number of electron 674.0000009 magnetization 19.9976860 augmentation part 199.9307898 magnetization 14.1217600 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.403803 electrons x Angstroem Tr[quadrupol] -14405.888063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004770 eV added-field ion interaction 31.048521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57260E+00 rms(broyden)= 0.57259E+00 rms(prec ) = 0.59436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 5.8326 2.1006 1.7064 1.7064 1.0232 1.0232 0.6375 0.6375 0.6169 0.6169 0.4384 0.1088 0.3768 0.2743 0.2743 0.2620 0.2441 0.2040 0.1990 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.69604323 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404153.35914448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94645294 PAW double counting = 60883.06995160 -59259.52364790 entropy T*S EENTRO = -0.03096852 eigenvalues EBANDS = -2474.34290092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79568119 eV energy without entropy = -407.76471267 energy(sigma->0) = -407.78535835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.9074659E+00 (-0.3983266E-01) number of electron 674.0000009 magnetization 19.6549311 augmentation part 199.8965873 magnetization 15.4083022 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.197740 electrons x Angstroem Tr[quadrupol] -14406.616353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001144 eV added-field ion interaction 8.714468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54955E+00 rms(broyden)= 0.54954E+00 rms(prec ) = 0.55923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 5.7448 2.0782 1.6868 1.6868 1.0289 1.0289 0.6368 0.6368 0.6260 0.6260 0.4491 0.2004 0.1088 0.3752 0.2757 0.2757 0.2604 0.2604 0.2044 0.1994 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.36561663 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404171.30570023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26445966 PAW double counting = 60855.24866771 -59231.61464254 entropy T*S EENTRO = -0.02451345 eigenvalues EBANDS = -2434.38556772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70314707 eV energy without entropy = -408.67863362 energy(sigma->0) = -408.69497592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.2551927E+00 (-0.2237738E-02) number of electron 674.0000009 magnetization 20.8781588 augmentation part 199.8887382 magnetization 16.8029023 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.156775 electrons x Angstroem Tr[quadrupol] -14406.571760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000719 eV added-field ion interaction 4.102558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55150E+00 rms(broyden)= 0.55150E+00 rms(prec ) = 0.56328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 5.6509 2.0358 1.6944 1.6944 1.0542 1.0542 0.8030 0.6380 0.6380 0.6314 0.6314 0.4347 0.4119 0.1088 0.2811 0.2811 0.2660 0.2660 0.2460 0.2044 0.1988 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75413132 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404173.66946952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03691991 PAW double counting = 60849.94731822 -59226.27315447 entropy T*S EENTRO = -0.02269368 eigenvalues EBANDS = -2427.47992440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95833975 eV energy without entropy = -408.93564607 energy(sigma->0) = -408.95077519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) : 0.2480691E+00 (-0.2745678E-02) number of electron 674.0000009 magnetization 24.7583575 augmentation part 199.9204987 magnetization 20.0213429 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.178454 electrons x Angstroem Tr[quadrupol] -14405.578817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction 3.072536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57652E+00 rms(broyden)= 0.57652E+00 rms(prec ) = 0.61916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9634 5.7663 2.8023 2.0066 1.6587 1.6587 1.1284 1.1284 0.6394 0.6394 0.6745 0.6745 0.4864 0.4864 0.1088 0.3309 0.3309 0.2796 0.2694 0.2694 0.2498 0.2043 0.1990 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72389698 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404161.86690824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25897252 PAW double counting = 60871.49372821 -59248.04645333 entropy T*S EENTRO = -0.02645250 eigenvalues EBANDS = -2437.99558716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71027065 eV energy without entropy = -408.68381815 energy(sigma->0) = -408.70145315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13700 total energy-change (2. order) : 0.7963305E+00 (-0.2107310E-01) number of electron 674.0000009 magnetization 26.9769804 augmentation part 199.9503582 magnetization 19.9603497 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.210897 electrons x Angstroem Tr[quadrupol] -14403.748210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001301 eV added-field ion interaction 1.743405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59308E+00 rms(broyden)= 0.59307E+00 rms(prec ) = 0.70676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0114 6.2195 4.0617 1.9873 1.6304 1.6304 1.1549 1.1549 0.6418 0.6418 0.6828 0.6828 0.4863 0.4863 0.1088 0.3914 0.3914 0.2827 0.2827 0.2697 0.2697 0.2471 0.2042 0.1991 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39439628 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404143.66607226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24730938 PAW double counting = 60910.56100567 -59287.18562990 entropy T*S EENTRO = -0.02502889 eigenvalues EBANDS = -2454.98845334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.91394019 eV energy without entropy = -407.88891131 energy(sigma->0) = -407.90559723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12228 total energy-change (2. order) : 0.4048796E+00 (-0.7307407E-02) number of electron 674.0000009 magnetization 28.7935848 augmentation part 199.9360976 magnetization 20.5496572 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.220761 electrons x Angstroem Tr[quadrupol] -14403.465077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction 1.824947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51915E+00 rms(broyden)= 0.51914E+00 rms(prec ) = 0.60462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 6.4098 5.4021 1.9665 1.6429 1.6429 1.1769 1.1769 0.6430 0.6430 0.6932 0.6932 0.5382 0.5382 0.5047 0.1088 0.3638 0.2952 0.2928 0.2700 0.2700 0.2521 0.2043 0.1992 0.1872 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47581368 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404147.71925108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80012537 PAW double counting = 60930.15969989 -59306.63891347 entropy T*S EENTRO = -0.01371601 eigenvalues EBANDS = -2451.32135182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50906057 eV energy without entropy = -407.49534456 energy(sigma->0) = -407.50448856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10929 total energy-change (2. order) :-0.9976775E-01 (-0.3778406E-02) number of electron 674.0000009 magnetization 29.2374762 augmentation part 199.9253523 magnetization 20.2840172 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.222786 electrons x Angstroem Tr[quadrupol] -14403.726704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001452 eV added-field ion interaction 1.841684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48754E+00 rms(broyden)= 0.48754E+00 rms(prec ) = 0.52265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 6.2311 6.2540 1.9527 1.6559 1.6559 1.1846 1.1846 0.6424 0.6424 0.6914 0.6914 0.5299 0.5299 0.5076 0.3678 0.1088 0.2929 0.2929 0.2704 0.2704 0.2556 0.2042 0.1996 0.1832 0.1832 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49252477 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404158.41434714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83381011 PAW double counting = 60953.95745289 -59330.39720901 entropy T*S EENTRO = -0.00947984 eigenvalues EBANDS = -2440.82011297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60882832 eV energy without entropy = -407.59934848 energy(sigma->0) = -407.60566837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.1635558E+00 (-0.5084358E-03) number of electron 674.0000009 magnetization 21.1863102 augmentation part 199.9253603 magnetization 12.1018217 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.225259 electrons x Angstroem Tr[quadrupol] -14403.661193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction 1.862130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49718E+00 rms(broyden)= 0.49718E+00 rms(prec ) = 0.53145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 7.8855 2.0797 2.0797 1.9860 1.6727 1.6727 1.1612 1.1612 0.7219 0.7219 0.6401 0.6401 0.6102 0.5094 0.5094 0.4404 0.1088 0.3494 0.3009 0.2812 0.2696 0.2696 0.2471 0.2043 0.1990 0.1832 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51293825 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404158.36761017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69471736 PAW double counting = 60958.96316157 -59335.41332438 entropy T*S EENTRO = -0.00993820 eigenvalues EBANDS = -2440.90086138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77238408 eV energy without entropy = -407.76244589 energy(sigma->0) = -407.76907135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15996 total energy-change (2. order) :-0.1000693E+01 (-0.4168732E-01) number of electron 674.0000009 magnetization 14.6205737 augmentation part 199.8730153 magnetization 9.0810199 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.120417 electrons x Angstroem Tr[quadrupol] -14405.564273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -0.082399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54672E+00 rms(broyden)= 0.54671E+00 rms(prec ) = 0.57387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 9.7444 2.8764 2.8764 2.0083 1.7086 1.7086 1.1750 1.1750 0.7820 0.7820 0.6380 0.6380 0.5753 0.5261 0.5261 0.4754 0.1088 0.3693 0.3287 0.2863 0.2697 0.2697 0.2694 0.2460 0.2043 0.1990 0.1650 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56946887 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404172.92494285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44439394 PAW double counting = 60888.79548077 -59265.19140131 entropy T*S EENTRO = -0.03063127 eigenvalues EBANDS = -2424.18397781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77307679 eV energy without entropy = -408.74244552 energy(sigma->0) = -408.76286636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15742 total energy-change (2. order) :-0.8574817E+00 (-0.2260755E-01) number of electron 674.0000009 magnetization 6.8853358 augmentation part 199.8116657 magnetization 4.3621180 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.017054 electrons x Angstroem Tr[quadrupol] -14407.501934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.090094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61059E+00 rms(broyden)= 0.61057E+00 rms(prec ) = 0.64849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 12.6014 3.2229 3.2229 2.0153 1.6886 1.6886 1.1941 1.1941 0.8252 0.8252 0.6373 0.6373 0.5327 0.5327 0.4813 0.4813 0.4533 0.1088 0.3455 0.2893 0.2730 0.2730 0.2666 0.2666 0.2493 0.2043 0.1990 0.1650 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74237821 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404187.10530365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50854373 PAW double counting = 60852.88018708 -59229.42506725 entropy T*S EENTRO = -0.00067270 eigenvalues EBANDS = -2409.97915676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63055847 eV energy without entropy = -409.62988577 energy(sigma->0) = -409.63033423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15872 total energy-change (2. order) :-0.9547037E+00 (-0.2651184E-01) number of electron 674.0000009 magnetization 3.2573043 augmentation part 199.8121456 magnetization 2.0905488 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073929 electrons x Angstroem Tr[quadrupol] -14409.705035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -3.919806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38855E+00 rms(broyden)= 0.38853E+00 rms(prec ) = 0.42581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 13.9155 3.1436 3.1436 2.0088 1.7158 1.7158 1.1938 1.1938 0.8304 0.8304 0.6367 0.6367 0.6074 0.5185 0.5185 0.4428 0.1088 0.3699 0.3369 0.2896 0.2896 0.2847 0.2697 0.2697 0.2504 0.2280 0.2043 0.1990 0.1650 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73232622 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404202.23805987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49830450 PAW double counting = 60805.38353340 -59182.05532934 entropy T*S EENTRO = 0.01121676 eigenvalues EBANDS = -2390.66578675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58526221 eV energy without entropy = -410.59647897 energy(sigma->0) = -410.58900113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14151 total energy-change (2. order) :-0.1979381E+00 (-0.7758056E-02) number of electron 674.0000009 magnetization 5.3357252 augmentation part 199.8536613 magnetization 4.8564054 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.102360 electrons x Angstroem Tr[quadrupol] -14410.687330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -7.565048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29785E+00 rms(broyden)= 0.29784E+00 rms(prec ) = 0.30870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 13.7037 3.0770 3.0770 1.9425 1.8094 1.8094 1.1759 1.1759 0.7940 0.7940 0.6342 0.6342 0.6369 0.5655 0.5655 0.4674 0.4674 0.4640 0.1088 0.3616 0.3187 0.2861 0.2700 0.2700 0.2729 0.2463 0.2043 0.1990 0.1650 0.1812 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.08693851 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404208.94932400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22858074 PAW double counting = 60792.86494666 -59169.71499078 entropy T*S EENTRO = 0.00126165 eigenvalues EBANDS = -2380.04914593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78320028 eV energy without entropy = -410.78446193 energy(sigma->0) = -410.78362083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12175 total energy-change (2. order) :-0.1471176E+00 (-0.3058840E-02) number of electron 674.0000009 magnetization 5.9081720 augmentation part 199.8836623 magnetization 5.0576015 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.053702 electrons x Angstroem Tr[quadrupol] -14410.228753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -4.609819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25808E+00 rms(broyden)= 0.25807E+00 rms(prec ) = 0.26729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 15.8816 3.1625 3.1625 2.0906 2.0906 1.7004 1.2174 1.2174 0.9475 0.9475 0.7401 0.7401 0.6401 0.6401 0.5385 0.5385 0.4749 0.4749 0.4303 0.1088 0.3459 0.3003 0.2686 0.2686 0.2780 0.2737 0.2478 0.2043 0.1990 0.1825 0.1650 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.04238905 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404199.91268631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06385642 PAW double counting = 60831.50124915 -59208.60345388 entropy T*S EENTRO = 0.00594298 eigenvalues EBANDS = -2391.77614816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93031788 eV energy without entropy = -410.93626087 energy(sigma->0) = -410.93229888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12921 total energy-change (2. order) :-0.3962864E+00 (-0.3939915E-02) number of electron 674.0000009 magnetization 3.5691899 augmentation part 199.9409874 magnetization 2.6402651 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.071459 electrons x Angstroem Tr[quadrupol] -14409.730454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -6.347349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28114E+00 rms(broyden)= 0.28114E+00 rms(prec ) = 0.33527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 18.0336 3.1346 3.1346 2.1111 2.1111 1.6727 1.2860 1.2860 0.9572 0.9572 0.7895 0.7895 0.6389 0.6389 0.5483 0.5483 0.4379 0.4379 0.4668 0.3964 0.1088 0.3227 0.3107 0.2796 0.2694 0.2694 0.2600 0.2477 0.2043 0.1990 0.1824 0.1650 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30479372 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404181.84785431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56358757 PAW double counting = 60886.06424251 -59263.74735007 entropy T*S EENTRO = 0.00867277 eigenvalues EBANDS = -2407.42122938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32660432 eV energy without entropy = -411.33527709 energy(sigma->0) = -411.32949525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) :-0.1439136E+00 (-0.3217067E-02) number of electron 674.0000009 magnetization 2.6049820 augmentation part 199.9725249 magnetization 2.1026195 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.131520 electrons x Angstroem Tr[quadrupol] -14410.283402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -11.682268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19838E+00 rms(broyden)= 0.19838E+00 rms(prec ) = 0.24742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 19.2189 3.1209 3.1209 2.1012 2.1012 1.7147 1.3467 1.3467 0.9882 0.9882 0.8157 0.8157 0.6383 0.6383 0.5850 0.5850 0.5567 0.4382 0.4382 0.4487 0.1088 0.3466 0.2994 0.2994 0.2786 0.2696 0.2696 0.2470 0.2470 0.2043 0.1990 0.1825 0.1650 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96951889 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404180.41508837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31338066 PAW double counting = 60885.52711495 -59263.35731789 entropy T*S EENTRO = 0.00221632 eigenvalues EBANDS = -2403.25887531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47051789 eV energy without entropy = -411.47273421 energy(sigma->0) = -411.47125666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.2051392E+00 (-0.1357990E-02) number of electron 674.0000009 magnetization 1.8593231 augmentation part 199.9906445 magnetization 1.5690114 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.139753 electrons x Angstroem Tr[quadrupol] -14410.519628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -12.413495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15569E+00 rms(broyden)= 0.15569E+00 rms(prec ) = 0.17884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 20.3882 3.0399 3.0399 2.2171 2.2171 1.6551 1.4005 1.4005 1.0337 1.0337 0.8529 0.8529 0.6395 0.6395 0.6263 0.6263 0.5914 0.4461 0.4461 0.4535 0.1088 0.3638 0.3139 0.3139 0.2781 0.2690 0.2690 0.2622 0.2479 0.2043 0.1990 0.1961 0.1822 0.1650 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.23822644 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404175.68484281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02168027 PAW double counting = 60883.35655149 -59261.22396949 entropy T*S EENTRO = 0.00161649 eigenvalues EBANDS = -2407.13345231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67565704 eV energy without entropy = -411.67727354 energy(sigma->0) = -411.67619587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.3473548E+00 (-0.1363828E-02) number of electron 674.0000009 magnetization 1.1045645 augmentation part 200.0164220 magnetization 0.9794700 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.127253 electrons x Angstroem Tr[quadrupol] -14410.557036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -10.923569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12181E+00 rms(broyden)= 0.12181E+00 rms(prec ) = 0.13449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 21.5061 2.9192 2.9192 2.4305 2.4305 1.4774 1.4155 1.4155 1.0935 1.0935 0.8946 0.8946 0.6404 0.6404 0.6431 0.6431 0.5343 0.4450 0.4450 0.4659 0.4659 0.1088 0.3378 0.3233 0.2910 0.2851 0.2692 0.2692 0.2556 0.2477 0.2043 0.1990 0.1823 0.1650 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.72825001 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404163.68883153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56062766 PAW double counting = 60888.07206543 -59266.05409207 entropy T*S EENTRO = 0.00104560 eigenvalues EBANDS = -2420.39060977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02301181 eV energy without entropy = -412.02405741 energy(sigma->0) = -412.02336034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10884 total energy-change (2. order) :-0.1273321E+00 (-0.8828719E-03) number of electron 674.0000009 magnetization 0.4439045 augmentation part 200.0347776 magnetization 0.4784850 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.114184 electrons x Angstroem Tr[quadrupol] -14410.427410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -9.120285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99797E-01 rms(broyden)= 0.99794E-01 rms(prec ) = 0.11355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 22.3031 2.8521 2.8521 2.6004 2.6004 1.5103 1.5103 1.2114 1.2114 1.1808 0.9354 0.9354 0.6422 0.6422 0.6661 0.6661 0.5856 0.5856 0.4537 0.4537 0.4605 0.3961 0.1088 0.3406 0.3065 0.2882 0.2697 0.2697 0.2729 0.2466 0.2466 0.2043 0.1990 0.1824 0.1650 0.1681 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.53162649 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404151.07022135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32834540 PAW double counting = 60893.86715623 -59271.98662758 entropy T*S EENTRO = 0.00059319 eigenvalues EBANDS = -2434.56974913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15034388 eV energy without entropy = -412.15093707 energy(sigma->0) = -412.15054161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.5465842E-01 (-0.8348222E-03) number of electron 674.0000009 magnetization 0.6597084 augmentation part 200.0477649 magnetization 0.8145294 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.093501 electrons x Angstroem Tr[quadrupol] -14410.074901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -7.189331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95675E-01 rms(broyden)= 0.95673E-01 rms(prec ) = 0.11021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 22.4070 2.8758 2.8758 2.6527 2.6527 1.5436 1.5436 1.2980 1.2980 1.3060 0.9163 0.9163 0.7890 0.7890 0.6394 0.6394 0.6008 0.6008 0.4470 0.4470 0.5027 0.4643 0.1088 0.3582 0.3142 0.3142 0.2698 0.2698 0.2747 0.2747 0.2460 0.2460 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46270558 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404136.48376727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18421571 PAW double counting = 60899.82168793 -59278.05090757 entropy T*S EENTRO = 0.00046387 eigenvalues EBANDS = -2450.88793344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20500231 eV energy without entropy = -412.20546618 energy(sigma->0) = -412.20515693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.1374047E+00 (-0.1004178E-02) number of electron 674.0000009 magnetization 1.0846846 augmentation part 200.0604211 magnetization 1.1622166 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.045905 electrons x Angstroem Tr[quadrupol] -14409.230948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -3.255744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82195E-01 rms(broyden)= 0.82193E-01 rms(prec ) = 0.10085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 22.4562 2.8958 2.8958 2.6858 2.6858 1.7332 1.5522 1.5522 1.2821 1.2821 0.8519 0.8519 0.8837 0.8837 0.6396 0.6396 0.6130 0.6130 0.6182 0.4476 0.4476 0.4646 0.4137 0.1088 0.3413 0.3132 0.2995 0.2854 0.2694 0.2694 0.2687 0.2466 0.2434 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39648729 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404113.33318825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95898202 PAW double counting = 60904.95231158 -59283.21826918 entropy T*S EENTRO = -0.00033924 eigenvalues EBANDS = -2477.84692406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34240697 eV energy without entropy = -412.34206773 energy(sigma->0) = -412.34229389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.1108314E+00 (-0.1031274E-02) number of electron 674.0000009 magnetization 1.1846839 augmentation part 200.0746514 magnetization 1.1393131 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.010642 electrons x Angstroem Tr[quadrupol] -14408.212882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.723014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72632E-01 rms(broyden)= 0.72629E-01 rms(prec ) = 0.91200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 22.5661 2.9024 2.9024 2.6160 2.6160 2.1677 1.6032 1.6032 1.2645 1.2645 0.8917 0.8917 0.8536 0.8536 0.7763 0.6399 0.6399 0.6233 0.6233 0.4482 0.4482 0.4994 0.4587 0.1088 0.3494 0.3358 0.3027 0.2963 0.2698 0.2698 0.2738 0.2657 0.2463 0.2437 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37530291 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404088.40937995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76788703 PAW double counting = 60908.44549800 -59286.73999023 entropy T*S EENTRO = -0.00085741 eigenvalues EBANDS = -2506.64023163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45323839 eV energy without entropy = -412.45238098 energy(sigma->0) = -412.45295259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.8742003E-01 (-0.7850336E-03) number of electron 674.0000009 magnetization 1.1858922 augmentation part 200.0922256 magnetization 1.0856954 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.060351 electrons x Angstroem Tr[quadrupol] -14407.214575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 3.740069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59441E-01 rms(broyden)= 0.59438E-01 rms(prec ) = 0.73170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 22.5794 3.6525 2.8977 2.8977 2.3765 2.3765 1.5854 1.5854 1.2474 1.2474 1.1005 0.9029 0.9029 0.8569 0.8569 0.6401 0.6401 0.6309 0.6309 0.6029 0.4475 0.4475 0.4522 0.4428 0.1088 0.3551 0.3197 0.3055 0.2835 0.2699 0.2699 0.2725 0.2514 0.2484 0.2398 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39225548 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404064.72760948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60173064 PAW double counting = 60909.99090763 -59288.32850673 entropy T*S EENTRO = -0.00104863 eigenvalues EBANDS = -2533.21692019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54065842 eV energy without entropy = -412.53960979 energy(sigma->0) = -412.54030887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12175 total energy-change (2. order) :-0.9710440E-01 (-0.1131227E-02) number of electron 674.0000009 magnetization 1.2952070 augmentation part 200.1144983 magnetization 1.1482525 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.131635 electrons x Angstroem Tr[quadrupol] -14405.766695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 7.372170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45326E-01 rms(broyden)= 0.45322E-01 rms(prec ) = 0.51544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 22.3878 5.0834 2.8828 2.8828 2.5522 2.5522 1.5340 1.5340 1.3779 1.1859 1.1859 0.8670 0.8670 0.9104 0.9104 0.6400 0.6400 0.6557 0.6557 0.5967 0.5967 0.4476 0.4476 0.4532 0.1088 0.3909 0.3462 0.3092 0.3092 0.2695 0.2695 0.2764 0.2764 0.2473 0.2473 0.2386 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02395551 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404032.38738333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40323781 PAW double counting = 60912.55374182 -59290.94697981 entropy T*S EENTRO = -0.00096137 eigenvalues EBANDS = -2569.03190631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63776282 eV energy without entropy = -412.63680145 energy(sigma->0) = -412.63744236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12046 total energy-change (2. order) :-0.5924089E-01 (-0.9535710E-03) number of electron 674.0000009 magnetization 0.9918356 augmentation part 200.1264116 magnetization 0.7737194 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.211902 electrons x Angstroem Tr[quadrupol] -14404.019698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001314 eV added-field ion interaction 7.441845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48930E-01 rms(broyden)= 0.48926E-01 rms(prec ) = 0.50767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 22.5132 6.2342 2.8899 2.8899 2.5721 2.5721 1.5637 1.5637 1.6365 1.1936 1.1936 0.8784 0.8784 0.9137 0.9137 0.7536 0.7536 0.6401 0.6401 0.5876 0.5876 0.4482 0.4482 0.4719 0.4719 0.1088 0.3598 0.3388 0.3094 0.3094 0.2822 0.2696 0.2696 0.2716 0.2470 0.2470 0.2378 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09282421 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -404000.58017042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.26590165 PAW double counting = 60915.94047754 -59294.34663203 entropy T*S EENTRO = -0.00085123 eigenvalues EBANDS = -2600.81708630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69700371 eV energy without entropy = -412.69615248 energy(sigma->0) = -412.69671997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.6106945E-01 (-0.4159685E-03) number of electron 674.0000009 magnetization 0.3913213 augmentation part 200.1300072 magnetization 0.2131653 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.247919 electrons x Angstroem Tr[quadrupol] -14403.014016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction 6.487657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42925E-01 rms(broyden)= 0.42924E-01 rms(prec ) = 0.45633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 22.8893 7.7103 2.9036 2.9036 2.5733 2.5733 1.9603 1.6382 1.6382 1.2105 1.2105 0.9949 0.9949 0.8907 0.8907 0.7833 0.7833 0.6401 0.6401 0.6070 0.6070 0.5476 0.4480 0.4480 0.4627 0.1088 0.3826 0.3513 0.3276 0.3052 0.3052 0.2696 0.2696 0.2794 0.2725 0.2470 0.2470 0.2378 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13815170 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403982.77348572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.16798225 PAW double counting = 60917.25442552 -59295.66208525 entropy T*S EENTRO = -0.00111889 eigenvalues EBANDS = -2617.63047565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75807317 eV energy without entropy = -412.75695427 energy(sigma->0) = -412.75770020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.1103389E+00 (-0.2745638E-03) number of electron 674.0000009 magnetization -0.0317518 augmentation part 200.1299099 magnetization -0.0942033 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.249214 electrons x Angstroem Tr[quadrupol] -14403.016192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001817 eV added-field ion interaction 17.675022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37204E-01 rms(broyden)= 0.37204E-01 rms(prec ) = 0.46945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 23.8360 5.9934 2.7020 2.7020 2.5133 1.9647 1.4643 1.4643 1.2218 1.0790 1.0790 0.9455 0.9455 0.7343 0.7343 0.6270 0.6270 0.5426 0.4379 0.4379 0.4214 0.4214 0.3799 0.3558 0.1593 0.1636 0.1636 0.1670 0.1820 0.3184 0.2042 0.1989 0.2578 0.2578 0.2841 0.2841 0.2836 0.2717 0.2377 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.32549794 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403973.39071257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04614589 PAW double counting = 60917.21583163 -59295.61715128 entropy T*S EENTRO = -0.00171259 eigenvalues EBANDS = -2638.19484393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86841204 eV energy without entropy = -412.86669945 energy(sigma->0) = -412.86784118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) : 0.5589146E-01 (-0.3081837E-03) number of electron 674.0000009 magnetization 0.2573834 augmentation part 200.1134448 magnetization 0.3035811 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.201632 electrons x Angstroem Tr[quadrupol] -14403.494762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction 10.089162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17515E-01 rms(broyden)= 0.17507E-01 rms(prec ) = 0.18778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 23.4692 7.4611 2.6952 2.6952 2.5849 1.6517 1.6517 1.4999 1.4999 1.1149 1.1149 0.9412 0.9412 0.7286 0.7286 0.6871 0.6871 0.5268 0.5268 0.4348 0.4348 0.4670 0.3758 0.3947 0.3353 0.1550 0.1639 0.1639 0.1670 0.1821 0.2042 0.1989 0.3120 0.2638 0.2638 0.2825 0.2825 0.2725 0.2376 0.2552 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.74026502 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403991.60515211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.17415827 PAW double counting = 60913.57754197 -59291.88595320 entropy T*S EENTRO = -0.00091186 eigenvalues EBANDS = -2612.56100154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81252058 eV energy without entropy = -412.81160872 energy(sigma->0) = -412.81221663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.5914100E-01 (-0.1149970E-03) number of electron 674.0000009 magnetization 0.1901383 augmentation part 200.1038544 magnetization 0.1629680 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.206224 electrons x Angstroem Tr[quadrupol] -14403.124792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction 7.857750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15764E-01 rms(broyden)= 0.15763E-01 rms(prec ) = 0.17811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 23.6965 8.4846 2.6831 2.6831 2.7029 1.8448 1.8448 1.3281 1.3281 1.0826 1.0826 0.9710 0.9710 0.9099 0.7742 0.7742 0.6321 0.6321 0.5577 0.4395 0.4395 0.4044 0.4044 0.3940 0.3684 0.3302 0.1667 0.1667 0.1642 0.1670 0.1817 0.1989 0.2043 0.3111 0.2558 0.2558 0.2826 0.2826 0.2729 0.2378 0.2528 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.50879838 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403989.26720235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.13178874 PAW double counting = 60918.11500175 -59296.39606037 entropy T*S EENTRO = -0.00102205 eigenvalues EBANDS = -2612.71149855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87166158 eV energy without entropy = -412.87063953 energy(sigma->0) = -412.87132089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.5380648E-01 (-0.5860162E-04) number of electron 674.0000009 magnetization 0.1260794 augmentation part 200.0994422 magnetization 0.1042682 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.200373 electrons x Angstroem Tr[quadrupol] -14402.948832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001175 eV added-field ion interaction 6.439137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11347E-01 rms(broyden)= 0.11347E-01 rms(prec ) = 0.12094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 23.7806 9.3506 2.6798 2.6798 2.7144 1.9264 1.9264 1.3558 1.3558 1.2646 1.0447 1.0447 0.9520 0.9520 0.7397 0.7397 0.6684 0.6684 0.5314 0.5314 0.4366 0.4366 0.4446 0.4446 0.3813 0.3681 0.3266 0.1642 0.1642 0.1670 0.1646 0.1819 0.2043 0.1989 0.3094 0.2596 0.2596 0.2819 0.2819 0.2727 0.2498 0.2473 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09025544 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403988.44777676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08502258 PAW double counting = 60918.04387129 -59296.31591531 entropy T*S EENTRO = -0.00112246 eigenvalues EBANDS = -2612.12833571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92546806 eV energy without entropy = -412.92434560 energy(sigma->0) = -412.92509391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.2777317E-01 (-0.1842206E-04) number of electron 674.0000009 magnetization 0.1560583 augmentation part 200.0996172 magnetization 0.1427203 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.194330 electrons x Angstroem Tr[quadrupol] -14402.913360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction 5.665110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91377E-02 rms(broyden)= 0.91372E-02 rms(prec ) = 0.10771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 23.6266 10.3741 2.6897 2.6897 2.6908 1.9921 1.9921 1.4390 1.4390 1.2664 1.1674 1.1674 0.9404 0.9404 0.7559 0.7559 0.6920 0.6920 0.5812 0.5812 0.4359 0.4359 0.4541 0.4365 0.3935 0.3803 0.3444 0.1599 0.1599 0.1670 0.1654 0.1821 0.2043 0.1989 0.3187 0.2629 0.2629 0.3032 0.2827 0.2827 0.2726 0.2377 0.2486 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31629813 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403988.69625241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05830918 PAW double counting = 60917.13205667 -59295.40731085 entropy T*S EENTRO = -0.00115653 eigenvalues EBANDS = -2611.10371829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95324123 eV energy without entropy = -412.95208470 energy(sigma->0) = -412.95285572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) :-0.2163917E-01 (-0.1888556E-04) number of electron 674.0000009 magnetization 0.1456958 augmentation part 200.0994762 magnetization 0.1190948 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.185495 electrons x Angstroem Tr[quadrupol] -14403.276242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction 12.602418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91913E-02 rms(broyden)= 0.91909E-02 rms(prec ) = 0.11218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 15.6671 9.6395 2.4850 2.4850 2.4863 2.2539 1.5218 1.5218 1.3741 1.0970 1.0970 0.8966 0.8966 0.6598 0.6598 0.5023 0.5023 0.5541 0.5541 0.4232 0.3807 0.3807 0.1191 0.3845 0.3656 0.1628 0.1672 0.1672 0.1816 0.3344 0.1989 0.3120 0.2908 0.2880 0.2272 0.2700 0.2598 0.2371 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.25370349 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403989.80181394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04151738 PAW double counting = 60916.62552107 -59294.90335253 entropy T*S EENTRO = -0.00116753 eigenvalues EBANDS = -2616.93782120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97488039 eV energy without entropy = -412.97371287 energy(sigma->0) = -412.97449122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9856 total energy-change (2. order) :-0.8295828E-02 (-0.1167724E-04) number of electron 674.0000009 magnetization 0.1196750 augmentation part 200.0997832 magnetization 0.0910142 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.173062 electrons x Angstroem Tr[quadrupol] -14403.479087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000876 eV added-field ion interaction 14.855816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10465E-01 rms(broyden)= 0.10465E-01 rms(prec ) = 0.13851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 15.9207 9.7821 2.4888 2.4888 2.4101 2.4101 2.1653 1.2416 1.2416 1.1501 1.1501 1.1001 0.8789 0.6913 0.6913 0.5086 0.5086 0.5686 0.5420 0.1153 0.3858 0.3858 0.4053 0.4053 0.3736 0.3736 0.1628 0.1672 0.1672 0.1816 0.3313 0.1989 0.3096 0.2271 0.2885 0.2372 0.2486 0.2486 0.2601 0.2702 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50723244 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403991.49968643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.03894047 PAW double counting = 60916.07431016 -59294.35736056 entropy T*S EENTRO = -0.00117252 eigenvalues EBANDS = -2617.49397264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98317622 eV energy without entropy = -412.98200370 energy(sigma->0) = -412.98278538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8365 total energy-change (2. order) :-0.2401810E-02 (-0.4609165E-05) number of electron 674.0000009 magnetization 0.0674174 augmentation part 200.0997495 magnetization 0.0425458 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.167403 electrons x Angstroem Tr[quadrupol] -14403.570484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000820 eV added-field ion interaction 15.369044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80819E-02 rms(broyden)= 0.80818E-02 rms(prec ) = 0.10666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 15.9421 10.1140 2.4693 2.4693 2.5942 2.5942 2.2299 1.3333 1.3333 1.2462 1.1070 1.1070 0.8828 0.7311 0.7311 0.5122 0.5122 0.5757 0.5455 0.5455 0.1164 0.3882 0.3882 0.3981 0.3777 0.3777 0.1635 0.1673 0.1673 0.1816 0.3351 0.1989 0.3205 0.3057 0.2260 0.2861 0.2373 0.2479 0.2479 0.2644 0.2644 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02051671 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403992.63373143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04013105 PAW double counting = 60915.38373618 -59293.66761191 entropy T*S EENTRO = -0.00115336 eigenvalues EBANDS = -2616.87599814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98557803 eV energy without entropy = -412.98442467 energy(sigma->0) = -412.98519358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8225 total energy-change (2. order) :-0.1672431E-02 (-0.4518967E-05) number of electron 674.0000009 magnetization 0.0395862 augmentation part 200.0995973 magnetization 0.0245170 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.162181 electrons x Angstroem Tr[quadrupol] -14403.653251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction 15.373476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39727E-02 rms(broyden)= 0.39724E-02 rms(prec ) = 0.50809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 15.9418 10.3091 2.4505 2.4505 2.8732 2.3770 2.3770 1.4041 1.4041 1.2774 1.1186 1.1186 0.8810 0.7534 0.7534 0.5089 0.5089 0.5773 0.5773 0.5717 0.0992 0.4316 0.4316 0.4025 0.4025 0.3800 0.3629 0.1649 0.1672 0.1672 0.1817 0.3348 0.1990 0.3116 0.2254 0.2929 0.2888 0.2673 0.2673 0.2374 0.2573 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02499918 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403994.10978020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04321909 PAW double counting = 60914.55605729 -59292.84149908 entropy T*S EENTRO = -0.00114209 eigenvalues EBANDS = -2615.40763751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98725046 eV energy without entropy = -412.98610838 energy(sigma->0) = -412.98686977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7458 total energy-change (2. order) :-0.7747734E-03 (-0.2400971E-05) number of electron 674.0000009 magnetization 0.0176874 augmentation part 200.0994289 magnetization 0.0079066 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.158841 electrons x Angstroem Tr[quadrupol] -14403.695356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction 15.056880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19820E-02 rms(broyden)= 0.19814E-02 rms(prec ) = 0.22411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 15.9756 10.3384 2.4341 2.4341 2.9558 2.4003 2.4003 1.4439 1.4439 1.1876 1.1529 1.1529 0.9076 0.8695 0.7527 0.6402 0.6402 0.5031 0.5031 0.5689 0.5689 0.0916 0.3947 0.3947 0.3865 0.3865 0.3737 0.1654 0.1670 0.1670 0.1816 0.3432 0.1990 0.3327 0.3088 0.2255 0.2876 0.2876 0.2667 0.2667 0.2374 0.2480 0.2480 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70843483 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403995.26036423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04655526 PAW double counting = 60914.06875720 -59292.35592321 entropy T*S EENTRO = -0.00113241 eigenvalues EBANDS = -2613.94288554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98802524 eV energy without entropy = -412.98689282 energy(sigma->0) = -412.98764777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.3909944E-03 (-0.9298712E-06) number of electron 674.0000009 magnetization 0.0049735 augmentation part 200.0994569 magnetization -0.0000878 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.156689 electrons x Angstroem Tr[quadrupol] -14403.713270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000718 eV added-field ion interaction 14.852897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19582E-02 rms(broyden)= 0.19579E-02 rms(prec ) = 0.26353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 14.4372 10.3610 3.0282 2.1953 2.1953 2.2973 2.2973 1.4057 1.4057 1.2146 1.2146 0.8085 0.7870 0.7870 0.5242 0.5242 0.5994 0.5994 0.4846 0.0936 0.4234 0.4234 0.3844 0.3844 0.1642 0.1673 0.1673 0.1813 0.3443 0.2232 0.3203 0.3203 0.3100 0.2856 0.2708 0.2755 0.2370 0.2503 0.2448 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50447124 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403995.81684998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04767964 PAW double counting = 60913.81991693 -59292.10906390 entropy T*S EENTRO = -0.00114006 eigenvalues EBANDS = -2613.18196297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98841623 eV energy without entropy = -412.98727617 energy(sigma->0) = -412.98803621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6577 total energy-change (2. order) :-0.4649884E-03 (-0.7302230E-06) number of electron 674.0000009 magnetization -0.0024185 augmentation part 200.0993760 magnetization -0.0042169 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.154546 electrons x Angstroem Tr[quadrupol] -14403.711285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000699 eV added-field ion interaction 14.188592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25044E-02 rms(broyden)= 0.25041E-02 rms(prec ) = 0.35486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 14.6613 10.4892 3.1384 2.2370 2.2370 2.3316 2.3316 1.5584 1.5584 1.3147 1.3147 0.8022 0.8022 0.8024 0.5488 0.5488 0.5853 0.5853 0.0890 0.4927 0.4361 0.4361 0.1641 0.1672 0.1672 0.1813 0.3909 0.3762 0.3762 0.3420 0.2229 0.3174 0.3174 0.3061 0.2357 0.2437 0.2442 0.2502 0.2806 0.2702 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.84018601 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403996.47143753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04885274 PAW double counting = 60913.77184295 -59292.06315693 entropy T*S EENTRO = -0.00114181 eigenvalues EBANDS = -2611.86255951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98888122 eV energy without entropy = -412.98773941 energy(sigma->0) = -412.98850061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6896 total energy-change (2. order) :-0.4845911E-03 (-0.1016213E-05) number of electron 674.0000009 magnetization 0.0059267 augmentation part 200.0994263 magnetization 0.0061617 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.152448 electrons x Angstroem Tr[quadrupol] -14403.714700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction 13.541121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16620E-02 rms(broyden)= 0.16615E-02 rms(prec ) = 0.22414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 14.7842 10.4908 3.4440 2.2098 2.2098 2.5630 2.2738 1.8714 1.5511 1.3097 1.3097 0.8356 0.8356 0.8104 0.5431 0.5431 0.6209 0.6209 0.6028 0.0889 0.4660 0.4176 0.4176 0.3858 0.3858 0.1641 0.1673 0.1673 0.1813 0.2037 0.3417 0.3212 0.3212 0.2247 0.3066 0.2884 0.2389 0.2450 0.2500 0.2544 0.2722 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.19273397 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403997.17169683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.04995646 PAW double counting = 60913.68730622 -59291.97955898 entropy T*S EENTRO = -0.00114726 eigenvalues EBANDS = -2610.51549226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98936581 eV energy without entropy = -412.98821855 energy(sigma->0) = -412.98898339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6605 total energy-change (2. order) :-0.3442355E-03 (-0.6611747E-06) number of electron 674.0000009 magnetization 0.0043228 augmentation part 200.0992812 magnetization 0.0030902 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.150995 electrons x Angstroem Tr[quadrupol] -14403.695150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction 12.511077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86142E-03 rms(broyden)= 0.86055E-03 rms(prec ) = 0.93470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 14.8824 10.5043 4.1831 2.2078 2.2078 2.6912 2.3497 1.9277 1.4942 1.3369 1.3369 1.1110 0.8315 0.7725 0.7725 0.5459 0.5459 0.6027 0.6027 0.4986 0.0838 0.4237 0.4237 0.3895 0.3895 0.3664 0.1644 0.1672 0.1672 0.1738 0.1812 0.3395 0.3227 0.3141 0.3038 0.2238 0.2800 0.2388 0.2450 0.2483 0.2503 0.2706 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16270289 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403997.84681195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05148635 PAW double counting = 60913.72928787 -59292.02197638 entropy T*S EENTRO = -0.00112852 eigenvalues EBANDS = -2608.81180317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98971005 eV energy without entropy = -412.98858153 energy(sigma->0) = -412.98933387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5240 total energy-change (2. order) :-0.2497792E-03 (-0.4168062E-06) number of electron 674.0000009 magnetization 0.0042807 augmentation part 200.0993090 magnetization 0.0032644 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.149725 electrons x Angstroem Tr[quadrupol] -14403.671266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction 11.512390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68815E-03 rms(broyden)= 0.68713E-03 rms(prec ) = 0.83203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 15.0746 10.5148 4.3066 2.2069 2.2069 2.7636 2.4730 1.7301 1.5610 1.3141 1.3141 1.3217 0.8265 0.7908 0.7908 0.5716 0.5716 0.5744 0.5744 0.5086 0.4732 0.4732 0.0805 0.4371 0.3893 0.3665 0.3665 0.1641 0.1672 0.1672 0.1727 0.1815 0.3396 0.3203 0.3146 0.3023 0.2239 0.2806 0.2697 0.2718 0.2388 0.2501 0.2450 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16402642 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.37648100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05242750 PAW double counting = 60913.62074740 -59291.91377611 entropy T*S EENTRO = -0.00112686 eigenvalues EBANDS = -2607.28431004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98995983 eV energy without entropy = -412.98883296 energy(sigma->0) = -412.98958421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5278 total energy-change (2. order) :-0.1184296E-03 (-0.2114063E-06) number of electron 674.0000009 magnetization 0.0021335 augmentation part 200.0993587 magnetization 0.0010629 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.151521 electrons x Angstroem Tr[quadrupol] -14403.335083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000672 eV added-field ion interaction 4.869227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18578E-02 rms(broyden)= 0.18573E-02 rms(prec ) = 0.27281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 11.3208 4.1404 2.8137 2.8137 2.9332 2.9332 1.7336 1.7336 1.3145 1.3145 0.9428 0.8581 0.8581 0.0315 0.7052 0.6301 0.6301 0.5152 0.5152 0.4625 0.4625 0.5135 0.5135 0.3873 0.1669 0.1669 0.1732 0.1770 0.1821 0.3586 0.3401 0.3154 0.3154 0.2968 0.2732 0.2700 0.2375 0.2452 0.2469 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.52084745 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.51185852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05243859 PAW double counting = 60913.59251617 -59291.88552729 entropy T*S EENTRO = -0.00112022 eigenvalues EBANDS = -2600.50590729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99007825 eV energy without entropy = -412.98895803 energy(sigma->0) = -412.98970485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2882 total energy-change (2. order) :-0.5105234E-04 (-0.3119281E-07) number of electron 674.0000009 magnetization -0.0003241 augmentation part 200.0993289 magnetization -0.0008592 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.151784 electrons x Angstroem Tr[quadrupol] -14403.174538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction 1.707614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95618E-03 rms(broyden)= 0.95547E-03 rms(prec ) = 0.14137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 11.3309 4.4496 2.8607 2.8607 3.0017 3.0017 1.8035 1.8035 1.4301 1.2769 0.9337 0.8644 0.8382 0.8382 0.6647 0.6647 0.0342 0.5805 0.5805 0.4675 0.4675 0.4780 0.4780 0.4121 0.3908 0.1669 0.1669 0.1732 0.1769 0.1821 0.3488 0.3417 0.3176 0.3059 0.2955 0.2730 0.2704 0.2375 0.2448 0.2470 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35923286 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.51459699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05222784 PAW double counting = 60913.57209263 -59291.86492156 entropy T*S EENTRO = -0.00112686 eigenvalues EBANDS = -2597.34157009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99012931 eV energy without entropy = -412.98900244 energy(sigma->0) = -412.98975369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4406 total energy-change (2. order) :-0.1026832E-03 (-0.1088013E-06) number of electron 674.0000009 magnetization 0.0032174 augmentation part 200.0992899 magnetization 0.0032310 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.150948 electrons x Angstroem Tr[quadrupol] -14403.091528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction -0.103291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29309E-03 rms(broyden)= 0.29059E-03 rms(prec ) = 0.35552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 11.3252 4.7785 2.8296 2.8296 3.0464 3.0464 1.8587 1.8587 1.4662 1.1607 1.1607 0.8815 0.8815 0.8738 0.6641 0.6641 0.0245 0.6418 0.5945 0.4671 0.4671 0.4863 0.4863 0.4234 0.3876 0.1668 0.1668 0.1790 0.1807 0.1733 0.3487 0.3417 0.3284 0.3147 0.3055 0.2952 0.2732 0.2706 0.2375 0.2446 0.2470 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54833480 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.66773809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05222980 PAW double counting = 60913.52090523 -59291.81355849 entropy T*S EENTRO = -0.00113271 eigenvalues EBANDS = -2595.37780540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99023199 eV energy without entropy = -412.98909928 energy(sigma->0) = -412.98985442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4232 total energy-change (2. order) :-0.9192222E-04 (-0.1129778E-06) number of electron 674.0000009 magnetization 0.0016557 augmentation part 200.0992183 magnetization 0.0007795 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.150121 electrons x Angstroem Tr[quadrupol] -14403.054101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction -0.998536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76229E-03 rms(broyden)= 0.76138E-03 rms(prec ) = 0.10960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 11.4302 5.0208 2.8677 2.8677 3.0243 3.0243 1.8919 1.8919 1.4679 1.2449 1.2449 0.8694 0.8591 0.8591 0.7335 0.6629 0.6629 0.0281 0.6071 0.4767 0.4767 0.4843 0.4843 0.4673 0.3838 0.3838 0.1660 0.1670 0.1727 0.1752 0.1819 0.3490 0.3425 0.3161 0.3060 0.3013 0.2332 0.2732 0.2708 0.2601 0.2424 0.2471 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65309763 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.81681116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05241967 PAW double counting = 60913.51446700 -59291.80680714 entropy T*S EENTRO = -0.00113438 eigenvalues EBANDS = -2594.33408840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99032391 eV energy without entropy = -412.98918953 energy(sigma->0) = -412.98994579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3701 total energy-change (2. order) :-0.4092888E-04 (-0.7622681E-07) number of electron 674.0000009 magnetization 0.0027189 augmentation part 200.0992300 magnetization 0.0021667 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.149580 electrons x Angstroem Tr[quadrupol] -14403.059615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -0.994941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86230E-03 rms(broyden)= 0.86152E-03 rms(prec ) = 0.12653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 11.5109 5.4127 2.8290 2.8290 2.9961 2.9961 2.0276 2.0276 1.4637 1.3886 1.3886 0.8986 0.8401 0.7993 0.7993 0.6807 0.6807 0.0287 0.6419 0.4771 0.4771 0.5430 0.4752 0.4752 0.4198 0.3927 0.1668 0.1668 0.1723 0.1758 0.1815 0.2130 0.3490 0.3429 0.3212 0.3212 0.3060 0.2943 0.2734 0.2713 0.2386 0.2571 0.2473 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65669703 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.90661166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05245201 PAW double counting = 60913.46937299 -59291.76167537 entropy T*S EENTRO = -0.00113474 eigenvalues EBANDS = -2594.24799797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99036484 eV energy without entropy = -412.98923010 energy(sigma->0) = -412.98998660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3217 total energy-change (2. order) :-0.1788903E-04 (-0.5369347E-07) number of electron 674.0000009 magnetization 0.0009088 augmentation part 200.0992319 magnetization 0.0000644 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.149229 electrons x Angstroem Tr[quadrupol] -14403.063817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -0.992608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71433E-03 rms(broyden)= 0.71340E-03 rms(prec ) = 0.10481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 9.8421 5.5454 5.5454 2.8319 2.0323 2.0323 1.7972 1.5447 1.5447 1.2291 1.0218 0.9407 0.7389 0.7008 0.0144 0.5614 0.5614 0.5797 0.5325 0.4784 0.4784 0.4707 0.1781 0.1670 0.1670 0.1723 0.3599 0.3599 0.3560 0.3560 0.3334 0.2240 0.3047 0.3047 0.2842 0.2451 0.2511 0.2476 0.2612 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65903339 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403998.97684627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05256120 PAW double counting = 60913.46160451 -59291.75391863 entropy T*S EENTRO = -0.00113378 eigenvalues EBANDS = -2594.18021602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99038273 eV energy without entropy = -412.98924895 energy(sigma->0) = -412.99000480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3268 total energy-change (2. order) :-0.2219974E-04 (-0.4724989E-07) number of electron 674.0000009 magnetization 0.0014909 augmentation part 200.0992577 magnetization 0.0011492 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.148447 electrons x Angstroem Tr[quadrupol] -14403.292326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 3.441717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95880E-03 rms(broyden)= 0.95811E-03 rms(prec ) = 0.14117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 9.9138 5.9312 5.9312 2.8214 2.0449 2.0449 1.8798 1.5160 1.5160 1.3135 1.0685 0.9020 0.8480 0.6861 0.5363 0.5363 0.6071 0.6071 0.0120 0.5701 0.4972 0.4678 0.3942 0.3942 0.3489 0.3489 0.1787 0.1670 0.1670 0.1714 0.3471 0.3315 0.2243 0.3081 0.3015 0.2453 0.2453 0.2509 0.2509 0.2611 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09336524 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403999.03111087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05248549 PAW double counting = 60913.46106018 -59291.75351498 entropy T*S EENTRO = -0.00113361 eigenvalues EBANDS = -2598.56008924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99040493 eV energy without entropy = -412.98927132 energy(sigma->0) = -412.99002706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2354 total energy-change (2. order) :-0.1232338E-04 (-0.8447915E-08) number of electron 674.0000009 magnetization 0.0033780 augmentation part 200.0992606 magnetization 0.0029233 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.148150 electrons x Angstroem Tr[quadrupol] -14403.407333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction 5.644944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76381E-03 rms(broyden)= 0.76294E-03 rms(prec ) = 0.11284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 9.9016 6.1307 6.1307 2.9132 2.0371 2.0097 2.0097 1.6158 1.6158 1.4501 1.1124 0.9348 0.8568 0.7518 0.5780 0.5780 0.0166 0.6561 0.5812 0.5812 0.4713 0.4713 0.4817 0.3698 0.3698 0.3350 0.3350 0.1784 0.1670 0.1670 0.1714 0.2227 0.3386 0.3274 0.3080 0.3003 0.2433 0.2433 0.2478 0.2543 0.2725 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29659486 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403999.07837256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05254981 PAW double counting = 60913.45660717 -59291.74905575 entropy T*S EENTRO = -0.00113319 eigenvalues EBANDS = -2600.71614046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99041725 eV energy without entropy = -412.98928406 energy(sigma->0) = -412.99003952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3322 total energy-change (2. order) :-0.1574687E-04 (-0.6135390E-07) number of electron 674.0000009 magnetization 0.0014414 augmentation part 200.0992968 magnetization 0.0005701 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.148688 electrons x Angstroem Tr[quadrupol] -14403.276440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000647 eV added-field ion interaction 3.003673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61826E-03 rms(broyden)= 0.61705E-03 rms(prec ) = 0.89716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 10.1059 6.2170 6.2170 3.2747 2.1231 2.0240 2.0240 1.6786 1.6786 1.4423 1.0620 1.0620 0.8671 0.8241 0.5669 0.5669 0.6692 0.6224 0.6224 0.0084 0.5804 0.4782 0.4782 0.4132 0.4132 0.1785 0.1670 0.1670 0.1696 0.3378 0.3378 0.3423 0.2249 0.2249 0.3249 0.2935 0.2935 0.3022 0.2446 0.2473 0.2545 0.2609 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65531871 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403999.12005402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05258842 PAW double counting = 60913.47854623 -59291.77094842 entropy T*S EENTRO = -0.00112627 eigenvalues EBANDS = -2598.03329053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99043300 eV energy without entropy = -412.98930673 energy(sigma->0) = -412.99005758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2505 total energy-change (2. order) :-0.4500071E-05 (-0.9604536E-08) number of electron 674.0000009 magnetization 0.0014414 augmentation part 200.0992968 magnetization 0.0005701 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.148478 electrons x Angstroem Tr[quadrupol] -14403.232594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 2.113423 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76507084 Ewald energy TEWEN = 354150.79789955 -Hartree energ DENC = -403999.12608855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.05247405 PAW double counting = 60913.46193249 -59291.75426208 entropy T*S EENTRO = -0.00112793 eigenvalues EBANDS = -2597.13696920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99043750 eV energy without entropy = -412.98930958 energy(sigma->0) = -412.99006153 -------------------------------------------------------------------------------------------------------- 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 -73.9914 2 -73.9815 3 -73.9926 4 -73.9842 5 -73.9858 6 -73.9778 7 -73.9866 8 -73.9833 9 -73.9922 10 -73.9886 11 -73.9930 12 -73.9886 13 -73.9884 14 -73.9889 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-0.6663 1.00000 313 -0.6620 1.00000 314 -0.6520 1.00000 315 -0.6067 1.00000 316 -0.5539 1.00000 317 -0.5415 1.00000 318 -0.4942 1.00003 319 -0.4680 1.00053 320 -0.4655 1.00068 321 -0.4604 1.00109 322 -0.3604 0.87784 323 -0.3481 0.71828 324 -0.3064 0.09587 325 -0.2999 0.04170 326 -0.2973 0.02475 327 -0.2935 0.00404 328 -0.2922 -0.00198 329 -0.2918 -0.00348 330 -0.2908 -0.00729 331 -0.2885 -0.01522 332 -0.2873 -0.01874 333 -0.2821 -0.02976 334 -0.2772 -0.03452 335 -0.2749 -0.03533 336 -0.2425 -0.01279 337 -0.2419 -0.01234 338 -0.2377 -0.00967 339 -0.0998 -0.00000 340 -0.0781 -0.00000 341 -0.0579 -0.00000 342 -0.0573 -0.00000 343 -0.0563 -0.00000 344 -0.0551 -0.00000 345 -0.0521 -0.00000 346 -0.0452 -0.00000 347 -0.0398 -0.00000 348 -0.0352 -0.00000 349 -0.0313 -0.00000 350 -0.0288 -0.00000 351 -0.0271 -0.00000 352 -0.0230 -0.00000 353 0.0534 -0.00000 354 0.2517 -0.00000 355 0.2529 -0.00000 356 0.2540 -0.00000 357 0.2775 -0.00000 358 0.2784 -0.00000 359 0.2791 -0.00000 360 0.3455 -0.00000 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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) -37.82199 E6 (eV) : -20.0102 E8 (eV) : -17.8118 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389836.21737388883.81340************ -459.14006 -117.21129 100.38435 Hartree399957.92790399251.77602************ -308.93955 -102.54041 100.48834 E(xc) -2988.88819 -2989.80656 -3007.75391 -0.65615 -0.08252 -0.05585 Local ************************807604.05000 754.27695 219.06935 -205.21493 n-local 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-.166E+02 -.390E-04 -.675E-04 -.356E-02 ----------------------------------------------------------------------------------------------- -.597E+02 -.171E+02 0.350E+01 0.568E-13 -.298E-12 0.143E-10 0.597E+02 0.171E+02 -.424E+01 -.477E-04 -.123E-03 0.751E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00550 6.36620 0.03161 -0.009688 0.006248 -0.010360 9.61931 8.76592 0.02849 0.001313 0.000967 -0.018656 8.23388 6.36533 0.03364 0.005778 0.011946 -0.002852 6.84764 8.76686 0.03162 0.006721 -0.000424 -0.011627 12.39128 3.96435 0.03307 0.004076 0.001317 0.000562 11.00502 1.56466 0.03244 0.011047 0.002962 0.002853 9.61997 3.96499 0.03161 -0.001240 0.010041 -0.016517 2.68896 1.56516 0.03133 0.008679 0.011481 -0.010412 15.16321 8.76627 0.03594 0.001544 0.004983 -0.014191 13.77731 6.36604 0.03414 -0.016563 0.000070 -0.029086 12.39118 8.76592 0.03252 -0.011615 0.002339 -0.016967 5.46099 6.36599 0.03484 0.017539 -0.003214 -0.022568 8.23420 1.56379 0.03260 -0.006353 0.007448 -0.011522 6.84795 3.96512 0.03374 0.001161 0.002859 0.002890 5.46259 1.56512 0.03350 -0.011639 -0.002213 -0.004041 4.07576 3.96549 0.03318 0.000669 -0.008380 -0.010523 12.39176 7.16343 2.32562 -0.021628 0.004108 -0.064367 11.00615 4.76440 2.32487 -0.007058 -0.010492 -0.053893 9.61950 7.16497 2.32801 0.000352 0.007998 -0.058813 13.78088 4.76491 2.32973 -0.018294 -0.023592 -0.082480 11.00427 9.56490 2.32554 -0.001048 -0.007477 -0.056280 4.07715 2.36739 2.32964 0.010146 -0.020010 -0.059332 8.23476 9.56593 2.32266 0.005656 0.007875 -0.084747 12.39586 2.36705 2.33149 0.019667 -0.009171 -0.058738 8.23106 4.76564 2.32776 0.003441 0.001508 -0.052253 6.84596 7.16274 2.32833 0.019138 -0.002596 -0.045304 5.45983 4.76513 2.33207 0.018739 -0.021062 -0.094940 15.16343 7.16007 2.32824 0.005578 0.009042 -0.059209 9.61976 2.36433 2.32525 0.009885 -0.008137 -0.050895 13.77725 9.56423 2.32649 -0.010307 0.009921 -0.038503 6.84445 2.36595 2.32892 -0.004232 -0.013402 -0.068052 16.54922 9.56076 2.32898 0.009527 -0.011777 -0.023647 5.46271 3.16094 4.58482 0.035713 -0.004594 0.074992 4.07638 5.55873 4.57676 -0.011515 0.001887 0.023846 2.69812 3.16099 4.58726 -0.036764 -0.023035 0.053887 12.38847 5.55595 4.57115 -0.028396 -0.005904 0.065856 6.85199 0.76082 4.57540 0.007652 0.002912 0.111066 11.00486 7.95806 4.57438 -0.001139 0.001283 0.062537 4.07549 0.75649 4.57344 0.008689 -0.005190 0.057761 13.77720 7.96154 4.56990 -0.000356 0.028553 0.079787 9.61842 5.55303 4.57819 -0.004375 0.000446 0.108483 8.23663 3.15750 4.57134 0.009999 -0.019484 0.149007 6.84859 5.55609 4.58357 0.041098 -0.005249 0.027518 11.00388 3.15736 4.57591 -0.002256 0.004379 0.100963 8.23275 7.96125 4.57257 0.005036 -0.011871 0.065465 1.30121 0.75932 4.57146 0.003648 -0.001156 0.073868 5.46167 7.95438 4.58245 0.011255 0.024216 0.061481 9.61805 0.76139 4.57666 -0.005362 -0.005746 0.107722 6.86891 3.93303 6.87809 -0.082276 -0.011967 -0.129637 5.46094 1.53832 6.86822 0.004876 0.022692 0.037840 4.06201 3.94475 6.87489 0.005271 0.027966 -0.124782 8.23610 1.55256 6.90132 0.007267 -0.021366 0.039540 5.46866 6.36886 6.85871 0.001050 -0.063572 -0.156453 15.15720 8.75963 6.87281 -0.013575 0.014556 0.034060 13.75500 6.36242 6.85167 0.006677 0.012546 -0.064102 12.38751 8.75240 6.87198 0.007864 0.036516 0.002739 2.68549 1.54057 6.86957 0.005296 0.009109 0.035380 12.38164 3.94914 6.87164 -0.028051 0.012742 0.025497 11.00567 1.54875 6.87401 -0.016663 0.014304 -0.000294 9.61998 3.94577 6.90027 0.022122 -0.023663 0.060720 9.61919 8.74750 6.87379 -0.006476 0.002871 -0.000202 8.24574 6.35458 6.88558 0.045565 0.050620 -0.012822 6.85329 8.75598 6.87149 0.017019 0.008377 0.029312 11.00241 6.35050 6.87598 -0.025019 -0.019147 -0.002959 8.24250 3.40497 9.29617 0.304989 1.473386 1.460265 8.13676 5.51516 8.92356 -0.597530 -0.885389 1.280587 5.54861 4.75261 9.44248 0.636098 -0.241394 0.338748 4.79819 6.06071 9.40024 -0.194167 0.888485 0.349209 7.55317 4.88901 9.57257 1.185690 0.008534 -2.303783 4.71526 5.14216 9.13595 -0.753316 -0.498780 -0.424500 8.88415 3.49201 10.92344 -3.711027 0.342888 -0.422506 6.18524 4.85697 11.37546 0.301256 -1.933134 0.986344 7.64295 4.55711 11.38468 2.803141 0.830206 -1.137971 ----------------------------------------------------------------------------------- total drift: -0.000198 -0.000013 0.006943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.8124282653 eV energy without entropy= -450.8113003401 energy(sigma->0) = -450.81205229 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.791 9 0.376 0.215 7.202 7.792 10 0.375 0.214 7.202 7.792 11 0.375 0.214 7.202 7.792 12 0.376 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.197 7.838 19 0.366 0.274 7.198 7.838 20 0.366 0.275 7.199 7.840 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.838 24 0.366 0.274 7.197 7.836 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.199 7.840 29 0.366 0.274 7.196 7.836 30 0.366 0.275 7.196 7.837 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.196 7.836 34 0.366 0.275 7.200 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.837 40 0.366 0.275 7.197 7.839 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.200 7.839 44 0.366 0.274 7.199 7.838 45 0.366 0.272 7.202 7.840 46 0.366 0.274 7.197 7.838 47 0.367 0.276 7.192 7.835 48 0.366 0.273 7.199 7.838 49 0.368 0.213 7.219 7.800 50 0.375 0.214 7.205 7.794 51 0.358 0.210 7.212 7.781 52 0.373 0.215 7.202 7.790 53 0.364 0.216 7.215 7.795 54 0.375 0.214 7.204 7.794 55 0.375 0.213 7.212 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.373 0.216 7.204 7.794 61 0.376 0.216 7.201 7.793 62 0.382 0.223 7.214 7.819 63 0.376 0.216 7.203 7.794 64 0.376 0.216 7.201 7.793 65 0.620 0.133 0.049 0.801 66 1.049 0.552 0.270 1.871 67 1.172 0.687 0.369 2.229 68 1.196 0.661 0.371 2.228 69 0.154 0.620 0.000 0.775 70 0.147 0.642 0.000 0.790 71 0.158 0.602 0.000 0.760 72 0.156 0.621 0.000 0.777 73 0.536 0.646 0.085 1.267 -------------------------------------------------- tot 28.88 20.80 462.01 511.69 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): 6332.796 User time (sec): 5004.615 System time (sec): 1328.181 Elapsed time (sec): 6344.816 Maximum memory used (kb): 203832. Average memory used (kb): N/A Minor page faults: 613753 Major page faults: 7 Voluntary context switches: 3726