vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 13:44:32 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 20 2.77 24 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 26 2.77 27 2.77 29 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 41 2.78 42 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 49 2.79 55 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.78 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.411 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.420 0.326- 69 1.02 66 1.62 66 0.459 0.570 0.300- 69 1.03 65 1.62 62 2.11 60 2.77 67 0.246 0.509 0.330- 70 0.98 68 1.55 68 0.102 0.644 0.330- 70 0.97 67 1.55 69 0.439 0.508 0.321- 65 1.02 66 1.03 70 0.152 0.549 0.318- 68 0.97 67 0.98 71 0.598 0.334 0.381- 72 0.349 0.458 0.398- 73 0.478 0.463 0.397- 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660862370 0.662989900 0.000643510 0.411078060 0.913007120 0.000562600 0.410983120 0.663080960 0.000583310 0.160815710 0.913055570 0.000859190 0.910879800 0.412888060 0.000681070 0.911158230 0.162698930 0.001052130 0.661064250 0.412859870 0.000702910 0.160977100 0.163057040 0.000736000 0.910926380 0.912990280 0.001049750 0.910642020 0.663152900 0.000551960 0.660845720 0.912943480 0.000797430 0.160873680 0.663050980 0.000511850 0.661051440 0.162729410 0.000893160 0.411137310 0.412805850 0.000638540 0.411089860 0.162781810 0.000852020 0.160973800 0.412864260 0.000493810 0.744464510 0.745805300 0.079739360 0.744778190 0.495497140 0.079657000 0.494542450 0.746096580 0.079583390 0.994522360 0.495775490 0.079412020 0.494613020 0.995797410 0.079945890 0.244760110 0.246026650 0.079781950 0.244536940 0.996312870 0.079601680 0.994908110 0.245693120 0.079936540 0.494573070 0.495767330 0.079483290 0.244380850 0.745809380 0.079583310 0.244495070 0.495688520 0.079329190 0.994592280 0.745621820 0.079711280 0.744833040 0.245440220 0.079886670 0.744482140 0.995735730 0.080052710 0.494629160 0.245736230 0.079851400 0.994889040 0.995208780 0.080316140 0.328389640 0.328301950 0.157293440 0.077787580 0.578397630 0.156723510 0.077932810 0.328365730 0.157418980 0.827954590 0.578165380 0.157184380 0.578139950 0.078783020 0.157825260 0.577996540 0.828792300 0.157587140 0.327869330 0.079014780 0.157653860 0.827729800 0.829242220 0.157504170 0.578735940 0.578355320 0.156947500 0.578919570 0.328234780 0.157205340 0.328083910 0.578539220 0.156653710 0.828838950 0.327729360 0.157487500 0.327135640 0.830565420 0.156800160 0.077926870 0.078672670 0.157793900 0.078346730 0.828155990 0.157894910 0.828306220 0.078426560 0.157952550 0.412141250 0.410093440 0.235048110 0.411733240 0.160797680 0.236908770 0.160498250 0.410291120 0.235372850 0.661813550 0.161247550 0.236988200 0.161165050 0.661497380 0.235502910 0.910949090 0.911754170 0.237158820 0.909352840 0.662326240 0.235478110 0.661044060 0.911957540 0.236958090 0.161277030 0.160972250 0.236884380 0.910851710 0.411431000 0.236635150 0.911417580 0.161309500 0.237110910 0.663031440 0.410972630 0.235891830 0.411309640 0.912108330 0.236715500 0.411489120 0.664791490 0.234029040 0.161484800 0.912036400 0.236877700 0.661346460 0.661749530 0.236586270 0.532877160 0.420412810 0.325588710 0.459133510 0.569872470 0.299503070 0.246401030 0.508536340 0.329877480 0.101784080 0.643822530 0.329518220 0.438906420 0.508421870 0.320901530 0.151596250 0.548877450 0.317967170 0.598279680 0.333720810 0.381430960 0.349206900 0.457638800 0.398071750 0.477620740 0.462968760 0.397368490 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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) 0.66086237 0.66298990 0.00064351 0.41107806 0.91300712 0.00056260 0.41098312 0.66308096 0.00058331 0.16081571 0.91305557 0.00085919 0.91087980 0.41288806 0.00068107 0.91115823 0.16269893 0.00105213 0.66106425 0.41285987 0.00070291 0.16097710 0.16305704 0.00073600 0.91092638 0.91299028 0.00104975 0.91064202 0.66315290 0.00055196 0.66084572 0.91294348 0.00079743 0.16087368 0.66305098 0.00051185 0.66105144 0.16272941 0.00089316 0.41113731 0.41280585 0.00063854 0.41108986 0.16278181 0.00085202 0.16097380 0.41286426 0.00049381 0.74446451 0.74580530 0.07973936 0.74477819 0.49549714 0.07965700 0.49454245 0.74609658 0.07958339 0.99452236 0.49577549 0.07941202 0.49461302 0.99579741 0.07994589 0.24476011 0.24602665 0.07978195 0.24453694 0.99631287 0.07960168 0.99490811 0.24569312 0.07993654 0.49457307 0.49576733 0.07948329 0.24438085 0.74580938 0.07958331 0.24449507 0.49568852 0.07932919 0.99459228 0.74562182 0.07971128 0.74483304 0.24544022 0.07988667 0.74448214 0.99573573 0.08005271 0.49462916 0.24573623 0.07985140 0.99488904 0.99520878 0.08031614 0.32838964 0.32830195 0.15729344 0.07778758 0.57839763 0.15672351 0.07793281 0.32836573 0.15741898 0.82795459 0.57816538 0.15718438 0.57813995 0.07878302 0.15782526 0.57799654 0.82879230 0.15758714 0.32786933 0.07901478 0.15765386 0.82772980 0.82924222 0.15750417 0.57873594 0.57835532 0.15694750 0.57891957 0.32823478 0.15720534 0.32808391 0.57853922 0.15665371 0.82883895 0.32772936 0.15748750 0.32713564 0.83056542 0.15680016 0.07792687 0.07867267 0.15779390 0.07834673 0.82815599 0.15789491 0.82830622 0.07842656 0.15795255 0.41214125 0.41009344 0.23504811 0.41173324 0.16079768 0.23690877 0.16049825 0.41029112 0.23537285 0.66181355 0.16124755 0.23698820 0.16116505 0.66149738 0.23550291 0.91094909 0.91175417 0.23715882 0.90935284 0.66232624 0.23547811 0.66104406 0.91195754 0.23695809 0.16127703 0.16097225 0.23688438 0.91085171 0.41143100 0.23663515 0.91141758 0.16130950 0.23711091 0.66303144 0.41097263 0.23589183 0.41130964 0.91210833 0.23671550 0.41148912 0.66479149 0.23402904 0.16148480 0.91203640 0.23687770 0.66134646 0.66174953 0.23658627 0.53287716 0.42041281 0.32558871 0.45913351 0.56987247 0.29950307 0.24640103 0.50853634 0.32987748 0.10178408 0.64382253 0.32951822 0.43890642 0.50842187 0.32090153 0.15159625 0.54887745 0.31796717 0.59827968 0.33372081 0.38143096 0.34920690 0.45763880 0.39807175 0.47762074 0.46296876 0.39736849 position of ions in cartesian coordinates (Angst): 11.00216515 6.36572164 0.01869552 9.61878948 8.76627108 0.01634489 8.23228393 6.36659596 0.01694656 6.84442467 8.76673627 0.02496154 12.38765631 3.96435973 0.01978673 11.00383252 1.56215970 0.03056691 9.61782027 3.96408906 0.02042123 2.68863526 1.56559810 0.02138258 15.16046397 8.76610939 0.03049777 13.77235049 6.36728669 0.01603577 12.38758552 8.76566004 0.02316726 5.45917964 6.36630811 0.01487048 8.23109276 1.56245235 0.02594845 6.84660607 3.96357039 0.01855113 5.46008445 1.56295547 0.02475324 4.07339230 3.96413121 0.01434637 12.38813660 7.16087672 2.31662074 11.00404377 4.75753382 2.31422798 9.61889065 7.16367346 2.31208943 13.77447518 4.76020640 2.30711072 11.00387691 9.56118506 2.32262093 4.07746685 2.36223383 2.31785808 8.23416610 9.56613427 2.31262080 12.39243305 2.35903143 2.32234929 8.23154266 4.76012806 2.30918129 6.84378218 7.16091589 2.31208711 5.45851626 4.75937136 2.30470431 15.16026081 7.15911503 2.31580495 9.61847407 2.35660320 2.32090045 13.77380869 9.56059284 2.32572431 6.84612984 2.35944535 2.31987577 16.54712358 9.55553331 2.33337759 5.46074794 3.15220312 4.56975382 4.06874090 5.55350589 4.55319598 2.68431192 3.15281550 4.57340106 12.38447931 5.55127593 4.56658537 6.84650890 0.75643803 4.58520448 11.00255724 7.95767942 4.57828652 4.07306856 0.75866328 4.58022489 13.77381878 7.96199934 4.57587604 9.62247023 5.55309965 4.55970343 8.23797562 3.15155818 4.56719431 6.84453593 5.55486537 4.55116812 11.00600477 3.14670537 4.57539173 8.23111698 7.97470410 4.55542285 1.30008528 0.75537850 4.58429339 5.45946291 7.95156987 4.58722798 9.61810105 0.75301547 4.58890256 6.84270055 3.93752708 6.82871453 5.45621861 1.54390477 6.88277119 4.05385585 3.93942512 6.83814901 8.23132758 1.54822422 6.88507883 5.45379773 6.35139116 6.84192757 15.15386344 8.75424083 6.89003575 13.75347493 6.35934949 6.84120707 12.38431899 8.75619350 6.88420406 2.68040363 1.54558091 6.88206260 12.37926774 3.95036971 6.87482187 10.99900567 1.54881903 6.88864385 9.62916849 3.94596866 6.85322663 9.61637459 8.75764131 6.87715623 8.24737614 6.38301968 6.79910809 6.84619308 8.75695067 6.88186853 11.00065628 6.35381219 6.87340179 8.23849229 4.03660889 9.45913735 8.24942592 5.47165125 8.70128658 5.55086868 4.88273017 9.58373646 4.69746728 6.18168544 9.57329909 7.68452194 4.88163108 9.32296346 4.72340655 5.27006680 9.23771323 8.48303073 3.20423250 11.08148940 6.40851905 4.39403559 11.56494449 7.86177669 4.44521139 11.54451309 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226127E+04 (-0.2538619E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14400.650656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738273 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403809.01993085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84350403 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00414182 eigenvalues EBANDS = 2470.38154827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.12738707 eV energy without entropy = 4226.12324525 energy(sigma->0) = 4226.12600646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330198E+04 (-0.3930486E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14400.650656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738273 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403809.01993085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84350403 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00293418 eigenvalues EBANDS = -1859.81518239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.07055122 eV energy without entropy = -104.07348541 energy(sigma->0) = -104.07152928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3227956E+03 (-0.3018864E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14400.650656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738273 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403809.01993085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84350403 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01066769 eigenvalues EBANDS = -2182.61856316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86619849 eV energy without entropy = -426.87686618 energy(sigma->0) = -426.86975439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8572673E+01 (-0.8468701E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14400.650656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738273 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403809.01993085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84350403 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01073151 eigenvalues EBANDS = -2191.19129980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43887130 eV energy without entropy = -435.44960281 energy(sigma->0) = -435.44244847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2960426E+00 (-0.2952549E+00) number of electron 674.0000009 magnetization 69.8698748 augmentation part 188.2984574 magnetization 53.6400687 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14400.650656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738273 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403809.01993085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84350403 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01084732 eigenvalues EBANDS = -2191.48745820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73491389 eV energy without entropy = -435.74576121 energy(sigma->0) = -435.73852967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4659742E+02 (-0.1106642E+02) number of electron 674.0000010 magnetization 67.3024625 augmentation part 199.4851675 magnetization 50.2873116 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.892182 electrons x Angstroem Tr[quadrupol] -14387.095365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023287 eV added-field ion interaction 7.570181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73987E+01 rms(broyden)= 0.73980E+01 rms(prec ) = 0.79821E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 0.8698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19919781 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -402962.22923376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42670334 PAW double counting = 52069.08721400 -50361.11201227 entropy T*S EENTRO = -0.00314735 eigenvalues EBANDS = -2913.91503103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.13749190 eV energy without entropy = -389.13434455 energy(sigma->0) = -389.13644278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.4346692E+03 (-0.4653528E+02) number of electron 674.0000008 magnetization 65.8658227 augmentation part 181.4260615 magnetization 45.5647453 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.690580 electrons x Angstroem Tr[quadrupol] -14407.571435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.309576 eV added-field ion interaction -76.731894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15438E+02 rms(broyden)= 0.15437E+02 rms(prec ) = 0.20740E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5752 1.0173 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.61083342 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403762.76585175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.65168307 PAW double counting = 55788.01863320 -54110.98498637 entropy T*S EENTRO = -0.00207978 eigenvalues EBANDS = -2422.74371810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.80666893 eV energy without entropy = -823.80458915 energy(sigma->0) = -823.80597567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9918 total energy-change (2. order) : 0.3285562E+03 (-0.1042075E+02) number of electron 674.0000010 magnetization 62.9125285 augmentation part 195.3887868 magnetization 51.2131179 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.318305 electrons x Angstroem Tr[quadrupol] -14404.468520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050843 eV added-field ion interaction 30.852487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90775E+01 rms(broyden)= 0.90772E+01 rms(prec ) = 0.10143E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6131 1.3603 0.3194 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.45394732 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403592.66085288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.30961917 PAW double counting = 57719.97994495 -56066.69943561 entropy T*S EENTRO = -0.00823335 eigenvalues EBANDS = -2349.03426629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.25045932 eV energy without entropy = -495.24222597 energy(sigma->0) = -495.24771487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.5626724E+02 (-0.6714226E+01) number of electron 674.0000009 magnetization 60.1312108 augmentation part 199.0574605 magnetization 49.5681470 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.279164 electrons x Angstroem Tr[quadrupol] -14385.317205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047869 eV added-field ion interaction -37.569560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65511E+01 rms(broyden)= 0.65508E+01 rms(prec ) = 0.91084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 1.7032 0.6726 0.3555 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.03487422 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -402977.83108826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60631724 PAW double counting = 60606.80648432 -58984.56066983 entropy T*S EENTRO = -0.01551035 eigenvalues EBANDS = -2813.43244058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.98321586 eV energy without entropy = -438.96770552 energy(sigma->0) = -438.97804575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.6803264E+02 (-0.3701041E+01) number of electron 674.0000010 magnetization 57.8595287 augmentation part 199.7829979 magnetization 42.6415716 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.845816 electrons x Angstroem Tr[quadrupol] -14413.743904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.099674 eV added-field ion interaction -59.719549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23426E+01 rms(broyden)= 0.23424E+01 rms(prec ) = 0.29458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 1.8297 0.6708 0.6708 0.3318 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.83308155 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403658.32056243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.40345538 PAW double counting = 61076.97554912 -59449.43318524 entropy T*S EENTRO = -0.02528544 eigenvalues EBANDS = -2052.79244757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.95057727 eV energy without entropy = -370.92529183 energy(sigma->0) = -370.94214879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.2692461E+01 (-0.1435048E+01) number of electron 674.0000010 magnetization 56.3898656 augmentation part 201.2512520 magnetization 39.7651036 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.360273 electrons x Angstroem Tr[quadrupol] -14410.758023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003797 eV added-field ion interaction -12.731187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31461E+01 rms(broyden)= 0.31455E+01 rms(prec ) = 0.38331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 2.1284 0.6796 0.5210 0.5210 0.3024 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91731972 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403523.76867284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78970346 PAW double counting = 61718.71104968 -60096.74089468 entropy T*S EENTRO = 0.00140439 eigenvalues EBANDS = -2229.96176512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.64303802 eV energy without entropy = -373.64444241 energy(sigma->0) = -373.64350615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) : 0.2042777E+01 (-0.3868340E+00) number of electron 674.0000010 magnetization 55.1757900 augmentation part 201.0984764 magnetization 37.9822974 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.107726 electrons x Angstroem Tr[quadrupol] -14408.595897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction 5.092432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19933E+01 rms(broyden)= 0.19932E+01 rms(prec ) = 0.24967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.1455 0.5598 0.5598 0.6283 0.1200 0.3025 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74439630 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403485.79339975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11612065 PAW double counting = 62276.71567777 -60660.02743651 entropy T*S EENTRO = 0.00817526 eigenvalues EBANDS = -2277.77261162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.60026053 eV energy without entropy = -371.60843580 energy(sigma->0) = -371.60298562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.2486755E+01 (-0.2373141E+00) number of electron 674.0000010 magnetization 53.7887052 augmentation part 200.9684405 magnetization 38.3314144 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.162963 electrons x Angstroem Tr[quadrupol] -14404.465333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction 6.731155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14864E+01 rms(broyden)= 0.14863E+01 rms(prec ) = 0.15857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.0670 0.6827 0.6827 0.6120 0.6120 0.1201 0.2896 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38268198 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403408.01193007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.13200448 PAW double counting = 62398.86410583 -60783.25027124 entropy T*S EENTRO = -0.00887819 eigenvalues EBANDS = -2355.60354536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.08701519 eV energy without entropy = -374.07813700 energy(sigma->0) = -374.08405579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.4293328E+01 (-0.1387755E+00) number of electron 674.0000010 magnetization 52.7694798 augmentation part 200.8794461 magnetization 36.5607008 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.198394 electrons x Angstroem Tr[quadrupol] -14400.994035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001151 eV added-field ion interaction 6.418844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12853E+01 rms(broyden)= 0.12853E+01 rms(prec ) = 0.14368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6469 2.0106 0.8512 0.8512 0.5412 0.5412 0.1201 0.3426 0.3426 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06999571 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403348.35265384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95803952 PAW double counting = 62242.96595849 -60624.92434297 entropy T*S EENTRO = 0.00031786 eigenvalues EBANDS = -2418.50647513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.38034298 eV energy without entropy = -378.38066084 energy(sigma->0) = -378.38044893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.2445122E+01 (-0.7934943E-01) number of electron 674.0000010 magnetization 49.8373690 augmentation part 200.7372785 magnetization 34.0460708 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.254537 electrons x Angstroem Tr[quadrupol] -14400.789618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001895 eV added-field ion interaction 5.956974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10102E+01 rms(broyden)= 0.10102E+01 rms(prec ) = 0.11059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.0145 1.2386 1.2386 0.5440 0.5440 0.6100 0.1201 0.3277 0.3074 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60738174 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403348.17852337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.15392024 PAW double counting = 62127.81013888 -60507.59899638 entropy T*S EENTRO = -0.00196931 eigenvalues EBANDS = -2421.02623390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.82546472 eV energy without entropy = -380.82349541 energy(sigma->0) = -380.82480829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.7530994E+01 (-0.1992021E+00) number of electron 674.0000010 magnetization 47.0842875 augmentation part 200.5167744 magnetization 32.1356132 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.483456 electrons x Angstroem Tr[quadrupol] -14398.889439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006838 eV added-field ion interaction 6.987031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01 rms(prec ) = 0.11731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.1211 1.3287 1.3287 0.7179 0.5659 0.5659 0.1201 0.3813 0.2901 0.2901 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.63249641 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403327.83989384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.97259220 PAW double counting = 62180.13093492 -60559.17498495 entropy T*S EENTRO = -0.00378624 eigenvalues EBANDS = -2445.48263501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.35645914 eV energy without entropy = -388.35267290 energy(sigma->0) = -388.35519706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11029 total energy-change (2. order) :-0.3063459E+01 (-0.1214213E+00) number of electron 674.0000010 magnetization 45.3510135 augmentation part 200.4637686 magnetization 30.7988790 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.562433 electrons x Angstroem Tr[quadrupol] -14398.012162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009254 eV added-field ion interaction 26.587431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88471E+00 rms(broyden)= 0.88469E+00 rms(prec ) = 0.10050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.0831 1.6134 1.0151 1.0151 0.5900 0.5900 0.5648 0.1201 0.3104 0.3104 0.2675 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.23048026 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403297.96447666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00818647 PAW double counting = 62255.09201231 -60634.46552291 entropy T*S EENTRO = -0.00888940 eigenvalues EBANDS = -2495.72052598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.41991854 eV energy without entropy = -391.41102914 energy(sigma->0) = -391.41695541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.2499446E+01 (-0.4929313E-01) number of electron 674.0000010 magnetization 43.8629076 augmentation part 200.4011057 magnetization 29.9589448 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.568806 electrons x Angstroem Tr[quadrupol] -14398.091345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009465 eV added-field ion interaction 31.979957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80646E+00 rms(broyden)= 0.80646E+00 rms(prec ) = 0.91410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 1.9878 1.9878 1.0066 1.0066 0.5899 0.5899 0.6059 0.1201 0.3749 0.3749 0.3110 0.2339 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.62279496 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403296.48347568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.29314825 PAW double counting = 62189.59748012 -60568.35243239 entropy T*S EENTRO = -0.01067162 eigenvalues EBANDS = -2503.99502586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.91936486 eV energy without entropy = -393.90869324 energy(sigma->0) = -393.91580765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) :-0.1982444E+01 (-0.3552776E-01) number of electron 674.0000010 magnetization 40.2981340 augmentation part 200.3708310 magnetization 27.0008939 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.559068 electrons x Angstroem Tr[quadrupol] -14398.155043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009144 eV added-field ion interaction 34.768597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74021E+00 rms(broyden)= 0.74021E+00 rms(prec ) = 0.83300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 2.2682 2.2682 1.2018 1.2018 0.5671 0.5671 0.6683 0.6683 0.1201 0.3324 0.3187 0.2624 0.2381 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.41175676 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403297.89876716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91713132 PAW double counting = 62114.63465022 -60492.76923709 entropy T*S EENTRO = -0.01266830 eigenvalues EBANDS = -2506.59349219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.90180908 eV energy without entropy = -395.88914077 energy(sigma->0) = -395.89758631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12139 total energy-change (2. order) :-0.3578252E+01 (-0.1094358E+00) number of electron 674.0000010 magnetization 35.7341402 augmentation part 200.3336163 magnetization 23.7283935 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.568216 electrons x Angstroem Tr[quadrupol] -14398.424059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009446 eV added-field ion interaction 33.642140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64445E+00 rms(broyden)= 0.64444E+00 rms(prec ) = 0.69550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 2.7293 2.4871 1.3149 1.3149 0.5686 0.5686 0.7057 0.7057 0.1201 0.3409 0.3409 0.3167 0.2628 0.2010 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.28499753 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403306.64092823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44497562 PAW double counting = 61999.12318050 -60376.41154863 entropy T*S EENTRO = -0.01500041 eigenvalues EBANDS = -2498.67455438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48006063 eV energy without entropy = -399.46506022 energy(sigma->0) = -399.47506049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12523 total energy-change (2. order) :-0.4165296E+01 (-0.1269260E+00) number of electron 674.0000010 magnetization 28.9004937 augmentation part 200.2554771 magnetization 18.3693882 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.542386 electrons x Angstroem Tr[quadrupol] -14398.684292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008606 eV added-field ion interaction 27.258011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49716E+00 rms(broyden)= 0.49715E+00 rms(prec ) = 0.51444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 4.5496 2.2605 1.4818 1.4818 0.7854 0.7854 0.5727 0.5727 0.5741 0.1201 0.3266 0.3266 0.3098 0.2434 0.2037 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.90170822 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403318.97576392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.30867639 PAW double counting = 61888.29139050 -60264.75576617 entropy T*S EENTRO = -0.01336638 eigenvalues EBANDS = -2481.81105291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.64535690 eV energy without entropy = -403.63199052 energy(sigma->0) = -403.64090144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13202 total energy-change (2. order) :-0.5607998E+01 (-0.2175695E+00) number of electron 674.0000010 magnetization 24.4440312 augmentation part 200.0486033 magnetization 16.3369034 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.371872 electrons x Angstroem Tr[quadrupol] -14399.881427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004046 eV added-field ion interaction 15.360129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49790E+00 rms(broyden)= 0.49788E+00 rms(prec ) = 0.52372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 5.6640 2.2503 1.5424 1.5424 0.8067 0.8067 0.5733 0.5733 0.5337 0.1201 0.4005 0.3400 0.2980 0.2980 0.2486 0.2014 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.00838686 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403349.47249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91842656 PAW double counting = 61771.80961534 -60147.46043189 entropy T*S EENTRO = -0.02032083 eigenvalues EBANDS = -2441.44534958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25335463 eV energy without entropy = -409.23303380 energy(sigma->0) = -409.24658102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12164 total energy-change (2. order) :-0.2323934E+01 (-0.8565356E-01) number of electron 674.0000010 magnetization 22.7737709 augmentation part 199.9494149 magnetization 16.6110655 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.209533 electrons x Angstroem Tr[quadrupol] -14401.463258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 8.029557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50088E+00 rms(broyden)= 0.50087E+00 rms(prec ) = 0.52160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 5.8730 2.2700 1.5595 1.5595 0.7949 0.7949 0.5734 0.5734 0.4685 0.4685 0.1201 0.3418 0.2930 0.2930 0.2560 0.2018 0.2018 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.68057582 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403377.69631519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07209732 PAW double counting = 61701.19540153 -60076.56163675 entropy T*S EENTRO = -0.02887554 eigenvalues EBANDS = -2406.64735275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57728818 eV energy without entropy = -411.54841264 energy(sigma->0) = -411.56766300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.7015199E+00 (-0.1382905E-01) number of electron 674.0000010 magnetization 23.5860993 augmentation part 199.9182378 magnetization 18.2922801 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.131965 electrons x Angstroem Tr[quadrupol] -14402.227376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction 4.663326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50420E+00 rms(broyden)= 0.50419E+00 rms(prec ) = 0.52032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 5.7280 2.2416 1.5413 1.5413 0.8164 0.8164 0.5729 0.5729 0.3937 0.5117 0.5117 0.1201 0.3344 0.3060 0.3060 0.2521 0.2168 0.2040 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31512044 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403390.10010424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49784049 PAW double counting = 61670.89121456 -60046.18553265 entropy T*S EENTRO = -0.02963532 eigenvalues EBANDS = -2391.07652869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27880803 eV energy without entropy = -412.24917271 energy(sigma->0) = -412.26892959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) : 0.2076620E+00 (-0.2592927E-02) number of electron 674.0000010 magnetization 26.0010790 augmentation part 199.9345513 magnetization 20.2438744 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.164960 electrons x Angstroem Tr[quadrupol] -14401.836953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 5.829308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50596E+00 rms(broyden)= 0.50596E+00 rms(prec ) = 0.52680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 5.6447 2.1989 1.3520 1.5133 1.5133 0.8537 0.8537 0.5723 0.5723 0.5824 0.5824 0.1201 0.3233 0.3233 0.3192 0.2748 0.2428 0.2041 0.1997 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.48081588 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403384.05513715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66914455 PAW double counting = 61686.62831308 -60061.97363463 entropy T*S EENTRO = -0.02988868 eigenvalues EBANDS = -2398.19957649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07114608 eV energy without entropy = -412.04125740 energy(sigma->0) = -412.06118318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) : 0.6597205E+00 (-0.1349614E-01) number of electron 674.0000010 magnetization 28.8292204 augmentation part 199.9756570 magnetization 21.5923376 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.242456 electrons x Angstroem Tr[quadrupol] -14400.881340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001720 eV added-field ion interaction 7.844417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46908E+00 rms(broyden)= 0.46907E+00 rms(prec ) = 0.48785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9969 5.9785 2.7978 2.1947 1.5203 1.5203 0.9208 0.9208 0.5716 0.5716 0.6565 0.6565 0.4651 0.1201 0.3338 0.3132 0.3132 0.2596 0.2441 0.2025 0.1996 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49500062 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403369.60528583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31419314 PAW double counting = 61729.50991501 -60104.98659514 entropy T*S EENTRO = -0.02405793 eigenvalues EBANDS = -2414.52341284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41142560 eV energy without entropy = -411.38736767 energy(sigma->0) = -411.40340629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11507 total energy-change (2. order) : 0.6564142E-01 (-0.1148702E-01) number of electron 674.0000010 magnetization 33.5588671 augmentation part 199.9888565 magnetization 24.8532080 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.288373 electrons x Angstroem Tr[quadrupol] -14400.335786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002433 eV added-field ion interaction 8.469633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46940E+00 rms(broyden)= 0.46939E+00 rms(prec ) = 0.47473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 6.0958 4.9053 2.2572 1.5401 1.5401 1.0055 1.0055 0.5718 0.5718 0.6919 0.6919 0.5153 0.1201 0.3488 0.3194 0.3194 0.3037 0.2493 0.2401 0.2024 0.1995 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11950355 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403363.34841595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62621631 PAW double counting = 61753.04367825 -60128.54373486 entropy T*S EENTRO = -0.00902935 eigenvalues EBANDS = -2421.64281949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34578417 eV energy without entropy = -411.33675483 energy(sigma->0) = -411.34277439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12309 total energy-change (2. order) : 0.1419528E+00 (-0.1766472E-01) number of electron 674.0000010 magnetization 29.0116591 augmentation part 199.9837885 magnetization 18.9376707 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.348018 electrons x Angstroem Tr[quadrupol] -14399.418086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003543 eV added-field ion interaction 9.183068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66549E+00 rms(broyden)= 0.66548E+00 rms(prec ) = 0.67554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 6.7457 3.0328 2.2165 1.5565 1.5565 1.0240 1.0240 0.4994 0.5718 0.5718 0.6927 0.6927 0.5447 0.1201 0.3412 0.3223 0.3223 0.3062 0.2496 0.2420 0.2024 0.1995 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.83182831 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403352.39634734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27265764 PAW double counting = 61772.81731698 -60148.29094487 entropy T*S EENTRO = -0.00591668 eigenvalues EBANDS = -2433.84124277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20383135 eV energy without entropy = -411.19791467 energy(sigma->0) = -411.20185913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.9839037E+00 (-0.1365302E-01) number of electron 674.0000010 magnetization 19.3945104 augmentation part 199.9747390 magnetization 10.4785223 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.219700 electrons x Angstroem Tr[quadrupol] -14401.060332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001412 eV added-field ion interaction 6.452671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55089E+00 rms(broyden)= 0.55089E+00 rms(prec ) = 0.56453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 9.4925 1.7917 1.7917 2.1677 1.6725 1.6725 1.0611 1.0611 0.5720 0.5720 0.7000 0.7000 0.5704 0.1201 0.3857 0.3236 0.3236 0.3067 0.2813 0.2479 0.2419 0.2023 0.1996 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.10356210 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403375.32453424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05688515 PAW double counting = 61740.51333866 -60115.99915490 entropy T*S EENTRO = -0.00960772 eigenvalues EBANDS = -2407.93704149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18773507 eV energy without entropy = -412.17812735 energy(sigma->0) = -412.18453250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14696 total energy-change (2. order) :-0.8388791E+00 (-0.9111780E-01) number of electron 674.0000010 magnetization 13.4176209 augmentation part 199.9046848 magnetization 8.7205269 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.147104 electrons x Angstroem Tr[quadrupol] -14405.401917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000633 eV added-field ion interaction -2.125986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62214E+00 rms(broyden)= 0.62211E+00 rms(prec ) = 0.63734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 12.7926 1.9443 1.9443 2.1588 1.7677 1.7677 1.0638 1.0638 0.5720 0.5720 0.7071 0.7071 0.5204 0.5204 0.1201 0.3300 0.3300 0.3126 0.3063 0.2497 0.2439 0.1993 0.2025 0.2057 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52568501 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403434.75168095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06549317 PAW double counting = 61669.72176436 -60045.44185761 entropy T*S EENTRO = -0.02837451 eigenvalues EBANDS = -2339.52646101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02661418 eV energy without entropy = -412.99823967 energy(sigma->0) = -413.01715601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13379 total energy-change (2. order) :-0.9598717E+00 (-0.2833279E-01) number of electron 674.0000010 magnetization 5.7202839 augmentation part 199.8660886 magnetization 3.5408285 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.309373 electrons x Angstroem Tr[quadrupol] -14407.312595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002800 eV added-field ion interaction -17.393905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61420E+00 rms(broyden)= 0.61418E+00 rms(prec ) = 0.62941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 16.2885 1.9485 1.9485 2.1274 1.8395 1.8395 1.0469 1.0469 0.5720 0.5720 0.6985 0.6985 0.5802 0.5802 0.1201 0.3370 0.3370 0.3314 0.2982 0.2982 0.2494 0.2405 0.2024 0.1995 0.1747 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25559853 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403466.21071432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03854388 PAW double counting = 61623.29541531 -59999.22706966 entropy T*S EENTRO = -0.00625186 eigenvalues EBANDS = -2292.54082514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98648588 eV energy without entropy = -413.98023402 energy(sigma->0) = -413.98440193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12569 total energy-change (2. order) :-0.6023426E+00 (-0.2384300E-01) number of electron 674.0000010 magnetization 5.3454157 augmentation part 199.9018164 magnetization 4.4161565 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.482317 electrons x Angstroem Tr[quadrupol] -14409.027627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006806 eV added-field ion interaction -34.312550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35439E+00 rms(broyden)= 0.35438E+00 rms(prec ) = 0.36434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 16.3080 1.9511 1.9511 2.1263 1.8417 1.8417 1.0432 1.0432 0.5720 0.5720 0.6912 0.6912 0.5834 0.5834 0.1201 0.3326 0.3326 0.3317 0.2963 0.2963 0.2496 0.2397 0.2024 0.1995 0.1744 0.1652 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.33294776 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403489.81463905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29024363 PAW double counting = 61575.49727600 -59951.81837528 entropy T*S EENTRO = 0.01196337 eigenvalues EBANDS = -2251.49706223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58882843 eV energy without entropy = -414.60079180 energy(sigma->0) = -414.59281622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.4464479E+00 (-0.1098722E-02) number of electron 674.0000010 magnetization 5.3699726 augmentation part 199.9101337 magnetization 4.5101764 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.475096 electrons x Angstroem Tr[quadrupol] -14408.855086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006603 eV added-field ion interaction -38.051366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32337E+00 rms(broyden)= 0.32337E+00 rms(prec ) = 0.33363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 17.1246 2.1143 2.1143 1.9751 1.8922 1.8922 1.0584 1.0584 0.8045 0.8045 0.5719 0.5719 0.7108 0.7108 0.5674 0.5674 0.1201 0.3514 0.3260 0.3260 0.3075 0.2924 0.2490 0.2416 0.2023 0.1996 0.1743 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.59433406 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403486.45848337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81916514 PAW double counting = 61579.40142054 -59955.83888474 entropy T*S EENTRO = 0.00911625 eigenvalues EBANDS = -2250.97076152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03527628 eV energy without entropy = -415.04439253 energy(sigma->0) = -415.03831503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.3286462E+00 (-0.2706455E-02) number of electron 674.0000010 magnetization 4.1875868 augmentation part 199.9668641 magnetization 3.3724061 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.454973 electrons x Angstroem Tr[quadrupol] -14408.499733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006056 eV added-field ion interaction -37.797205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29261E+00 rms(broyden)= 0.29261E+00 rms(prec ) = 0.30647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 19.3863 2.0253 2.0253 2.1250 2.1250 1.6082 1.2633 1.2633 0.9060 0.9060 0.5719 0.5719 0.7134 0.7134 0.5651 0.5651 0.1201 0.3529 0.3529 0.3122 0.3122 0.3009 0.2552 0.2490 0.2413 0.2023 0.1996 0.1743 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.84904291 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403469.36753550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37074458 PAW double counting = 61609.68225382 -59986.71734444 entropy T*S EENTRO = 0.00825307 eigenvalues EBANDS = -2267.59815432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36392249 eV energy without entropy = -415.37217556 energy(sigma->0) = -415.36667352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.2454745E+00 (-0.3450368E-02) number of electron 674.0000010 magnetization 3.2042079 augmentation part 200.0434489 magnetization 2.6000656 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.462495 electrons x Angstroem Tr[quadrupol] -14408.481898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006258 eV added-field ion interaction -38.422091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22251E+00 rms(broyden)= 0.22251E+00 rms(prec ) = 0.23565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 21.1004 2.3298 2.3298 1.8698 1.8698 1.5102 1.3865 1.3865 0.9442 0.9442 0.5719 0.5719 0.6898 0.6898 0.5917 0.5917 0.4516 0.1201 0.3667 0.3226 0.3226 0.3026 0.2904 0.2488 0.2419 0.1996 0.2023 0.2043 0.1743 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.22395464 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403452.89028098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90867723 PAW double counting = 61637.01849201 -60014.82290044 entropy T*S EENTRO = 0.00415354 eigenvalues EBANDS = -2282.46031035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60939698 eV energy without entropy = -415.61355051 energy(sigma->0) = -415.61078149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.1227701E+00 (-0.1407943E-02) number of electron 674.0000010 magnetization 2.6438641 augmentation part 200.0721295 magnetization 2.2113838 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.464737 electrons x Angstroem Tr[quadrupol] -14408.484875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006319 eV added-field ion interaction -38.608344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17803E+00 rms(broyden)= 0.17803E+00 rms(prec ) = 0.19092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 22.1301 2.5084 2.5084 1.7983 1.7983 1.4413 1.4413 1.4767 1.0386 1.0386 0.5719 0.5719 0.7040 0.7040 0.6172 0.6172 0.5234 0.1201 0.3665 0.3281 0.3281 0.3016 0.3016 0.2682 0.2486 0.2415 0.2023 0.1996 0.1720 0.1737 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.03764131 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403444.16712920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67045518 PAW double counting = 61646.03962897 -60024.14478743 entropy T*S EENTRO = 0.00163806 eigenvalues EBANDS = -2290.57843131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73216705 eV energy without entropy = -415.73380511 energy(sigma->0) = -415.73271307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.2075558E+00 (-0.1019667E-02) number of electron 674.0000010 magnetization 2.6334741 augmentation part 200.0963131 magnetization 2.3059757 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.441125 electrons x Angstroem Tr[quadrupol] -14408.216138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005693 eV added-field ion interaction -35.330585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14026E+00 rms(broyden)= 0.14026E+00 rms(prec ) = 0.15409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 22.3119 2.5779 2.5779 1.7780 1.7780 1.5319 1.5319 1.4569 1.1187 1.1187 0.5718 0.5718 0.6933 0.6933 0.6138 0.5953 0.5953 0.4914 0.1201 0.3664 0.3211 0.3211 0.3133 0.2937 0.2514 0.2418 0.2467 0.2023 0.1996 0.1743 0.1727 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.31602571 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403427.41941789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34424271 PAW double counting = 61659.64722552 -60038.00496304 entropy T*S EENTRO = 0.00028565 eigenvalues EBANDS = -2310.23193888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93972285 eV energy without entropy = -415.94000850 energy(sigma->0) = -415.93981806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.1992913E+00 (-0.9729826E-03) number of electron 674.0000010 magnetization 2.5223306 augmentation part 200.1203604 magnetization 2.1964747 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.388513 electrons x Angstroem Tr[quadrupol] -14407.607706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004416 eV added-field ion interaction -29.957586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11949E+00 rms(broyden)= 0.11949E+00 rms(prec ) = 0.13404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 22.4276 2.7031 2.7031 1.7573 1.7573 1.6379 1.5680 1.5680 1.1287 1.1287 0.7246 0.7246 0.5718 0.5718 0.7192 0.7192 0.5773 0.5773 0.1201 0.3713 0.3713 0.3215 0.3215 0.3051 0.2924 0.2415 0.2483 0.2461 0.2023 0.1996 0.1743 0.1725 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.69030133 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403404.04597471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03063512 PAW double counting = 61670.19611797 -60048.70657936 entropy T*S EENTRO = 0.00010320 eigenvalues EBANDS = -2338.71243506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13901415 eV energy without entropy = -416.13911735 energy(sigma->0) = -416.13904855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.1811340E+00 (-0.1753078E-02) number of electron 674.0000010 magnetization 2.2485016 augmentation part 200.1540199 magnetization 1.9320773 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.303871 electrons x Angstroem Tr[quadrupol] -14406.530113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction -21.617698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94548E-01 rms(broyden)= 0.94544E-01 rms(prec ) = 0.10224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 22.6389 2.8519 2.8519 2.1064 1.7674 1.7674 1.5243 1.5243 1.0484 1.0484 0.8062 0.8062 0.7668 0.7668 0.5719 0.5719 0.5739 0.5739 0.4312 0.1201 0.3731 0.3235 0.3235 0.3009 0.3009 0.2975 0.2492 0.2422 0.2422 0.2023 0.1996 0.1743 0.1724 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.03190410 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403365.60466363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68391784 PAW double counting = 61676.81248150 -60055.43025878 entropy T*S EENTRO = -0.00020394 eigenvalues EBANDS = -2385.22214267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32014820 eV energy without entropy = -416.31994426 energy(sigma->0) = -416.32008022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.9940102E-01 (-0.9715781E-03) number of electron 674.0000010 magnetization 1.9764652 augmentation part 200.1739827 magnetization 1.6962161 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.242397 electrons x Angstroem Tr[quadrupol] -14405.568859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001719 eV added-field ion interaction -15.797947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79509E-01 rms(broyden)= 0.79507E-01 rms(prec ) = 0.83100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 22.8190 2.9634 2.9634 2.3887 1.7812 1.7812 1.5082 1.5082 1.0168 1.0168 0.8668 0.8668 0.7733 0.7733 0.5719 0.5719 0.5733 0.5733 0.4655 0.1201 0.3657 0.3657 0.3220 0.3220 0.3098 0.2941 0.2502 0.2464 0.2418 0.2023 0.1996 0.2286 0.1743 0.1724 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.85263760 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403334.17876016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47496009 PAW double counting = 61676.03018341 -60054.62867577 entropy T*S EENTRO = -0.00028635 eigenvalues EBANDS = -2422.37842541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41954922 eV energy without entropy = -416.41926286 energy(sigma->0) = -416.41945377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.7160061E-01 (-0.5835864E-03) number of electron 674.0000010 magnetization 1.5242457 augmentation part 200.1849623 magnetization 1.2784862 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.196404 electrons x Angstroem Tr[quadrupol] -14404.807234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001129 eV added-field ion interaction -11.628399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64951E-01 rms(broyden)= 0.64949E-01 rms(prec ) = 0.67086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 23.0847 3.1699 3.1699 2.7246 1.8032 1.8032 1.4992 1.4992 1.0263 1.0263 0.9323 0.9323 0.5719 0.5719 0.7429 0.7429 0.6259 0.6259 0.5736 0.4631 0.1201 0.3761 0.3217 0.3217 0.3234 0.3041 0.2919 0.2491 0.2417 0.2441 0.2023 0.1996 0.1693 0.1724 0.1742 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.02277583 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403311.10771138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34056128 PAW double counting = 61675.11565742 -60053.65864543 entropy T*S EENTRO = -0.00066662 eigenvalues EBANDS = -2449.61193830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49114983 eV energy without entropy = -416.49048321 energy(sigma->0) = -416.49092763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.8337895E-01 (-0.9462452E-03) number of electron 674.0000010 magnetization 0.9655393 augmentation part 200.1979657 magnetization 0.7820544 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.127421 electrons x Angstroem Tr[quadrupol] -14403.682793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction -6.783841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50084E-01 rms(broyden)= 0.50082E-01 rms(prec ) = 0.52733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 23.2930 4.2935 2.8076 2.8076 1.8160 1.8160 1.5005 1.5005 1.3592 1.0768 1.0768 0.5719 0.5719 0.7208 0.7208 0.7453 0.7453 0.6478 0.6478 0.4928 0.1201 0.4007 0.3687 0.3237 0.3237 0.3021 0.3021 0.2858 0.2491 0.2419 0.2432 0.2023 0.1996 0.1743 0.1725 0.1695 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86798773 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403279.88354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18446321 PAW double counting = 61679.77163067 -60058.26632862 entropy T*S EENTRO = -0.00072058 eigenvalues EBANDS = -2485.65683513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57452878 eV energy without entropy = -416.57380820 energy(sigma->0) = -416.57428859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12103 total energy-change (2. order) :-0.6490497E-01 (-0.1051234E-02) number of electron 674.0000010 magnetization 0.5347484 augmentation part 200.2135801 magnetization 0.4272816 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.051429 electrons x Angstroem Tr[quadrupol] -14402.362134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.431173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42915E-01 rms(broyden)= 0.42911E-01 rms(prec ) = 0.45726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 23.4736 6.1226 2.4306 2.4306 2.2496 1.8171 1.8171 1.4653 1.4653 1.0903 1.0903 0.7900 0.7900 0.5719 0.5719 0.7441 0.7441 0.6316 0.6316 0.6196 0.4572 0.1201 0.3826 0.3287 0.3287 0.3224 0.3023 0.2971 0.2740 0.2492 0.2416 0.2432 0.2023 0.1996 0.1743 0.1724 0.1694 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22105351 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403245.91467174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03460214 PAW double counting = 61697.39085369 -60075.96420780 entropy T*S EENTRO = -0.00131768 eigenvalues EBANDS = -2523.81456325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63943375 eV energy without entropy = -416.63811607 energy(sigma->0) = -416.63899453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.6849296E-01 (-0.6022806E-03) number of electron 674.0000010 magnetization 0.0708841 augmentation part 200.2219612 magnetization 0.0231554 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.013298 electrons x Angstroem Tr[quadrupol] -14401.483010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.588965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44664E-01 rms(broyden)= 0.44663E-01 rms(prec ) = 0.47816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 23.7986 7.2640 2.6410 2.6410 2.3984 1.8152 1.8152 1.4767 1.4767 1.0306 1.0306 0.8685 0.8685 0.5719 0.5719 0.7423 0.7423 0.6644 0.6644 0.6729 0.4631 0.1201 0.4107 0.3651 0.3222 0.3222 0.3130 0.3130 0.2916 0.2618 0.2487 0.2415 0.2435 0.2023 0.1996 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06333367 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403225.42892996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92199865 PAW double counting = 61711.18534777 -60089.84516418 entropy T*S EENTRO = -0.00166407 eigenvalues EBANDS = -2546.01166596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70792671 eV energy without entropy = -416.70626264 energy(sigma->0) = -416.70737202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.7337267E-01 (-0.5685820E-03) number of electron 674.0000010 magnetization -0.1589903 augmentation part 200.2212700 magnetization -0.1333644 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.010005 electrons x Angstroem Tr[quadrupol] -14400.976921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.413274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32050E-01 rms(broyden)= 0.32049E-01 rms(prec ) = 0.34453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 24.0350 7.7363 2.8562 2.8562 2.3563 1.8151 1.8151 1.4879 1.4879 1.1247 1.0253 1.0253 0.9129 0.5719 0.5719 0.7190 0.7190 0.7155 0.7155 0.5825 0.5825 0.4719 0.1201 0.3867 0.3528 0.3251 0.3251 0.3045 0.3045 0.2895 0.2523 0.2494 0.2415 0.2433 0.2023 0.1996 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23902680 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403215.91868175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84552602 PAW double counting = 61713.90917505 -60092.56721842 entropy T*S EENTRO = -0.00140247 eigenvalues EBANDS = -2555.69654198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78129937 eV energy without entropy = -416.77989690 energy(sigma->0) = -416.78083188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.3309172E-01 (-0.2341893E-03) number of electron 674.0000010 magnetization -0.2229704 augmentation part 200.2144111 magnetization -0.1534873 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.027095 electrons x Angstroem Tr[quadrupol] -14400.991555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.038303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26951E-01 rms(broyden)= 0.26951E-01 rms(prec ) = 0.29198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 23.9947 8.0926 2.9254 2.9254 2.3443 1.8165 1.8165 1.4855 1.4855 1.5113 1.0262 1.0262 1.0182 0.5719 0.5719 0.7326 0.7326 0.7314 0.7314 0.5980 0.5980 0.4468 0.4468 0.1201 0.3794 0.3294 0.3294 0.3133 0.3133 0.2962 0.2868 0.2023 0.1996 0.2415 0.2437 0.2496 0.2483 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61397938 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403218.30848927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83287177 PAW double counting = 61709.03865710 -60087.65730778 entropy T*S EENTRO = -0.00119431 eigenvalues EBANDS = -2552.74172537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81439110 eV energy without entropy = -416.81319679 energy(sigma->0) = -416.81399300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3377152E-01 (-0.1571276E-03) number of electron 674.0000010 magnetization -0.1281609 augmentation part 200.2055078 magnetization -0.0438981 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.043690 electrons x Angstroem Tr[quadrupol] -14401.056415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.674267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22749E-01 rms(broyden)= 0.22749E-01 rms(prec ) = 0.25259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 23.8461 8.8744 2.8144 2.8144 2.3456 2.3456 1.8170 1.8170 1.4743 1.4743 1.2157 1.0373 1.0373 0.7636 0.7636 0.7365 0.7365 0.5719 0.5719 0.5987 0.5987 0.5898 0.4705 0.1201 0.4122 0.3605 0.3225 0.3225 0.3252 0.3060 0.2966 0.2805 0.1996 0.2023 0.2415 0.2495 0.2436 0.2473 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97798070 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403222.32337926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82140944 PAW double counting = 61704.92004046 -60083.51008324 entropy T*S EENTRO = -0.00111832 eigenvalues EBANDS = -2548.14182978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84816262 eV energy without entropy = -416.84704431 energy(sigma->0) = -416.84778985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11489 total energy-change (2. order) :-0.5415106E-01 (-0.1781276E-03) number of electron 674.0000010 magnetization -0.0938804 augmentation part 200.1992096 magnetization -0.0324120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054362 electrons x Angstroem Tr[quadrupol] -14400.975366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.083215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15489E-01 rms(broyden)= 0.15488E-01 rms(prec ) = 0.16633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 24.0285 9.7106 3.1701 3.1701 2.2942 2.2942 1.8170 1.8170 1.4645 1.4645 1.3077 1.0414 1.0414 0.8301 0.8301 0.7345 0.7345 0.5719 0.5719 0.6204 0.6003 0.6003 0.4936 0.4936 0.1201 0.3830 0.3664 0.3249 0.3249 0.3099 0.3099 0.2966 0.2788 0.1996 0.2023 0.2493 0.2413 0.2439 0.2464 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56900218 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403222.97727218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77640993 PAW double counting = 61704.87380367 -60083.47338428 entropy T*S EENTRO = -0.00140625 eigenvalues EBANDS = -2547.07828412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90231368 eV energy without entropy = -416.90090743 energy(sigma->0) = -416.90184493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11089 total energy-change (2. order) :-0.4733651E-01 (-0.9280170E-04) number of electron 674.0000010 magnetization -0.1046625 augmentation part 200.1974485 magnetization -0.0571711 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.065066 electrons x Angstroem Tr[quadrupol] -14400.926316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -2.493395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14134E-01 rms(broyden)= 0.14133E-01 rms(prec ) = 0.16712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 24.1557 10.2034 3.3810 3.3810 2.2420 2.2420 1.8172 1.8172 1.4667 1.4667 1.3507 1.0174 1.0174 0.9432 0.9432 0.5719 0.5719 0.7261 0.7261 0.6096 0.6096 0.5937 0.5937 0.4925 0.1201 0.4054 0.3820 0.3332 0.3332 0.3209 0.3209 0.3005 0.2969 0.2785 0.2023 0.1996 0.2494 0.2414 0.2437 0.2467 0.1743 0.1725 0.1694 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15878466 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403223.26775696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73413234 PAW double counting = 61702.67191940 -60081.26568065 entropy T*S EENTRO = -0.00140263 eigenvalues EBANDS = -2546.38846372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94965019 eV energy without entropy = -416.94824756 energy(sigma->0) = -416.94918265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.3008293E-01 (-0.3505110E-04) number of electron 674.0000010 magnetization -0.0885364 augmentation part 200.1966531 magnetization -0.0457382 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075104 electrons x Angstroem Tr[quadrupol] -14400.954961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -2.878077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11601E-01 rms(broyden)= 0.11601E-01 rms(prec ) = 0.13983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 24.0824 10.8009 2.7239 2.4116 2.4116 1.8002 1.8002 1.6282 1.6282 1.3672 1.3672 0.8302 0.8302 0.6695 0.6695 0.6552 0.6552 0.5948 0.5948 0.4771 0.4213 0.4213 0.3687 0.3283 0.3201 0.3201 0.1605 0.1672 0.1694 0.1751 0.1751 0.1987 0.2023 0.2991 0.2889 0.2767 0.2409 0.2494 0.2463 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77406152 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403224.66161875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70955413 PAW double counting = 61700.19644883 -60078.78081058 entropy T*S EENTRO = -0.00140143 eigenvalues EBANDS = -2544.62478422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97973312 eV energy without entropy = -416.97833170 energy(sigma->0) = -416.97926598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) :-0.2105546E-01 (-0.4770092E-04) number of electron 674.0000010 magnetization -0.0235662 augmentation part 200.1915374 magnetization 0.0076642 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093004 electrons x Angstroem Tr[quadrupol] -14401.096529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction -3.564050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78849E-02 rms(broyden)= 0.78837E-02 rms(prec ) = 0.96155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 23.9294 11.3643 3.0572 2.3683 2.3683 1.7978 1.7978 1.7416 1.7416 1.3839 1.3839 0.9327 0.9327 0.7026 0.7026 0.6800 0.6800 0.5827 0.5827 0.4797 0.4797 0.3882 0.3882 0.3504 0.3232 0.3232 0.3155 0.1602 0.1672 0.1694 0.1750 0.1750 0.1987 0.2023 0.2912 0.2794 0.2636 0.2410 0.2492 0.2441 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08800097 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403229.63242841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70971714 PAW double counting = 61696.36395887 -60074.91694696 entropy T*S EENTRO = -0.00145123 eigenvalues EBANDS = -2539.02045633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00078858 eV energy without entropy = -416.99933735 energy(sigma->0) = -417.00030484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) :-0.1089975E-01 (-0.1947314E-04) number of electron 674.0000010 magnetization -0.0030452 augmentation part 200.1893532 magnetization 0.0084736 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.103839 electrons x Angstroem Tr[quadrupol] -14401.193095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -3.669416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56844E-02 rms(broyden)= 0.56836E-02 rms(prec ) = 0.75123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5875 23.8773 11.7759 3.3319 2.5602 1.7954 1.7954 2.1307 2.1307 1.7135 1.3543 1.3543 1.2909 0.9159 0.7230 0.7230 0.6880 0.6880 0.6636 0.5846 0.5846 0.4878 0.3902 0.3902 0.3708 0.1610 0.1672 0.1752 0.1752 0.1693 0.1985 0.2023 0.3417 0.3226 0.3226 0.3133 0.2909 0.2804 0.2531 0.2411 0.2495 0.2442 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98257207 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403232.30508932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70691966 PAW double counting = 61695.65390778 -60074.20851243 entropy T*S EENTRO = -0.00154548 eigenvalues EBANDS = -2536.24875796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01168832 eV energy without entropy = -417.01014284 energy(sigma->0) = -417.01117316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9061 total energy-change (2. order) :-0.2599964E-02 (-0.7274784E-05) number of electron 674.0000010 magnetization -0.0154382 augmentation part 200.1892951 magnetization -0.0116116 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.110249 electrons x Angstroem Tr[quadrupol] -14401.122730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction -6.527460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42839E-02 rms(broyden)= 0.42836E-02 rms(prec ) = 0.55538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 23.9314 11.9741 3.7055 2.6525 2.2392 2.2392 1.7856 1.7856 1.7261 1.6199 1.3340 1.3340 0.8330 0.8330 0.7121 0.7121 0.6680 0.6680 0.6067 0.6067 0.4628 0.4266 0.3992 0.3992 0.3748 0.1610 0.1672 0.1693 0.1760 0.1746 0.1985 0.2023 0.3269 0.3269 0.3143 0.3143 0.2903 0.2797 0.2411 0.2442 0.2454 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12448833 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403233.77796826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70770509 PAW double counting = 61695.05589648 -60073.60999524 entropy T*S EENTRO = -0.00153645 eigenvalues EBANDS = -2531.92169561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01428829 eV energy without entropy = -417.01275184 energy(sigma->0) = -417.01377614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8220 total energy-change (2. order) :-0.1261234E-02 (-0.4313833E-05) number of electron 674.0000010 magnetization -0.0138689 augmentation part 200.1901878 magnetization -0.0091148 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.115836 electrons x Angstroem Tr[quadrupol] -14401.141252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -7.549508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33699E-02 rms(broyden)= 0.33697E-02 rms(prec ) = 0.43668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5869 23.9040 12.1580 4.1244 2.6809 1.7783 1.7783 2.1008 2.1008 2.0631 1.6478 1.3506 1.3506 0.9405 0.9405 0.7082 0.7082 0.6805 0.6805 0.6309 0.5862 0.5862 0.4946 0.3957 0.3957 0.3806 0.1562 0.1745 0.1745 0.1693 0.1672 0.1987 0.2023 0.3526 0.3223 0.3223 0.3242 0.2986 0.2907 0.2791 0.2411 0.2493 0.2478 0.2441 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.10240331 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403234.95002444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70814563 PAW double counting = 61694.31282621 -60072.86646575 entropy T*S EENTRO = -0.00150536 eigenvalues EBANDS = -2529.72974651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01554952 eV energy without entropy = -417.01404417 energy(sigma->0) = -417.01504774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7300 total energy-change (2. order) :-0.4890044E-03 (-0.2149939E-05) number of electron 674.0000010 magnetization 0.0019074 augmentation part 200.1907165 magnetization 0.0067289 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.118658 electrons x Angstroem Tr[quadrupol] -14401.171163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -7.733383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28463E-02 rms(broyden)= 0.28461E-02 rms(prec ) = 0.36876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 14.7394 9.5246 4.0076 2.5651 2.1181 1.4212 1.4212 1.6591 1.6591 1.6121 1.2051 1.2051 0.7399 0.7399 0.7484 0.6077 0.6077 0.5551 0.4601 0.4601 0.4011 0.1672 0.1706 0.1693 0.1737 0.2007 0.3575 0.3575 0.3239 0.3239 0.3278 0.3048 0.2960 0.2795 0.2324 0.2617 0.2434 0.2434 0.2446 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91850883 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403235.67566354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70872344 PAW double counting = 61694.04401805 -60072.59780162 entropy T*S EENTRO = -0.00149533 eigenvalues EBANDS = -2528.82114572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01603853 eV energy without entropy = -417.01454319 energy(sigma->0) = -417.01554008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6677 total energy-change (2. order) : 0.3779697E-03 (-0.1650322E-05) number of electron 674.0000010 magnetization -0.0014167 augmentation part 200.1914838 magnetization 0.0010998 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.118690 electrons x Angstroem Tr[quadrupol] -14401.170616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -8.089619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18199E-02 rms(broyden)= 0.18195E-02 rms(prec ) = 0.20209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 14.7584 10.0840 4.1132 2.6507 1.4973 1.4973 2.1156 1.7007 1.6003 1.6003 1.3354 1.3354 0.7290 0.7290 0.7379 0.6217 0.6217 0.5970 0.5515 0.4799 0.4116 0.1672 0.1694 0.1704 0.1737 0.2007 0.3774 0.3629 0.2173 0.3361 0.3361 0.3153 0.3153 0.3011 0.2799 0.2799 0.2407 0.2477 0.2477 0.2433 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56227208 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403235.95530202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71009404 PAW double counting = 61694.43742796 -60072.99106932 entropy T*S EENTRO = -0.00147775 eigenvalues EBANDS = -2528.18642291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01566056 eV energy without entropy = -417.01418281 energy(sigma->0) = -417.01516797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6510 total energy-change (2. order) :-0.3719857E-03 (-0.8392587E-06) number of electron 674.0000010 magnetization 0.0003421 augmentation part 200.1909367 magnetization 0.0026839 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.121191 electrons x Angstroem Tr[quadrupol] -14401.202510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -8.260103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10284E-02 rms(broyden)= 0.10278E-02 rms(prec ) = 0.12032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 14.7807 10.7043 4.2001 2.7033 1.4700 1.4700 2.1214 1.4131 1.4131 1.7866 1.5649 1.5649 0.8367 0.7183 0.7183 0.7202 0.6292 0.6292 0.5428 0.4885 0.4885 0.3907 0.3841 0.3516 0.3516 0.3412 0.1672 0.1694 0.1704 0.1737 0.2003 0.2147 0.3135 0.3135 0.2987 0.2785 0.2785 0.2419 0.2465 0.2465 0.2456 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39177130 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403236.81186375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71165803 PAW double counting = 61694.77423014 -60073.32926326 entropy T*S EENTRO = -0.00149230 eigenvalues EBANDS = -2527.15989008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01603254 eV energy without entropy = -417.01454024 energy(sigma->0) = -417.01553511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6354 total energy-change (2. order) :-0.2622840E-03 (-0.4736974E-06) number of electron 674.0000010 magnetization 0.0036467 augmentation part 200.1907142 magnetization 0.0051395 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122640 electrons x Angstroem Tr[quadrupol] -14401.219806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -8.358845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86190E-03 rms(broyden)= 0.86129E-03 rms(prec ) = 0.10685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 14.7364 11.0006 4.3021 2.6947 1.4472 1.4472 2.2112 1.8471 1.6662 1.3872 1.3872 1.3668 1.3668 0.7093 0.7093 0.7203 0.6310 0.6310 0.5540 0.5540 0.4812 0.4132 0.3899 0.3587 0.3587 0.1673 0.1694 0.1704 0.1738 0.2003 0.2141 0.3375 0.3158 0.3158 0.3006 0.2960 0.2790 0.2665 0.2419 0.2463 0.2463 0.2460 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.29301905 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403237.29118918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71261405 PAW double counting = 61694.83918218 -60073.39359163 entropy T*S EENTRO = -0.00149766 eigenvalues EBANDS = -2526.58364900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01629483 eV energy without entropy = -417.01479717 energy(sigma->0) = -417.01579561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5713 total energy-change (2. order) :-0.3398265E-03 (-0.5684826E-06) number of electron 674.0000010 magnetization 0.0017002 augmentation part 200.1906532 magnetization 0.0019412 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.124090 electrons x Angstroem Tr[quadrupol] -14401.216641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -8.827872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56969E-03 rms(broyden)= 0.56878E-03 rms(prec ) = 0.72066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 14.7056 11.0305 4.4812 2.5735 2.5735 1.4527 1.4527 1.9799 1.7212 1.3739 1.3739 1.4670 1.4670 0.7244 0.7244 0.7558 0.7204 0.6250 0.6250 0.5444 0.4836 0.4836 0.4077 0.3799 0.1673 0.1694 0.1704 0.1738 0.3456 0.3456 0.3483 0.2002 0.3149 0.3149 0.3003 0.2142 0.2877 0.2803 0.2557 0.2410 0.2439 0.2459 0.2459 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82398148 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403237.71419215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71325488 PAW double counting = 61694.75182946 -60073.30466598 entropy T*S EENTRO = -0.00149713 eigenvalues EBANDS = -2525.69416260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01663465 eV energy without entropy = -417.01513753 energy(sigma->0) = -417.01613561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4773 total energy-change (2. order) :-0.2276912E-03 (-0.2877531E-06) number of electron 674.0000010 magnetization 0.0014768 augmentation part 200.1906384 magnetization 0.0018405 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.124958 electrons x Angstroem Tr[quadrupol] -14401.228616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -8.889677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33298E-03 rms(broyden)= 0.33145E-03 rms(prec ) = 0.38523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 12.1062 9.5348 4.4791 2.5875 2.5875 2.0959 1.5239 1.5239 1.3222 1.3222 1.2442 0.8408 0.8408 0.8857 0.8004 0.7221 0.5584 0.4899 0.4899 0.4331 0.4331 0.3750 0.3750 0.1673 0.1690 0.1690 0.1737 0.1976 0.3396 0.3198 0.3126 0.3001 0.2883 0.2795 0.2334 0.2672 0.2571 0.2434 0.2449 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76216951 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.03111471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71359676 PAW double counting = 61694.71280841 -60073.26526600 entropy T*S EENTRO = -0.00149702 eigenvalues EBANDS = -2525.31637666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01686234 eV energy without entropy = -417.01536533 energy(sigma->0) = -417.01636334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4130 total energy-change (2. order) :-0.1926616E-03 (-0.1723668E-06) number of electron 674.0000010 magnetization -0.0018809 augmentation part 200.1906364 magnetization -0.0015963 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125622 electrons x Angstroem Tr[quadrupol] -14401.237309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000462 eV added-field ion interaction -8.936882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28014E-03 rms(broyden)= 0.27835E-03 rms(prec ) = 0.33064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 12.2215 9.5064 4.4770 2.6310 2.6310 2.1391 1.5290 1.5290 1.3972 1.3972 1.3193 0.8415 0.8415 0.9128 0.8136 0.7270 0.6718 0.4919 0.4919 0.4492 0.4492 0.4210 0.3852 0.1673 0.1686 0.1686 0.1737 0.1938 0.3585 0.3403 0.3211 0.3090 0.3008 0.2870 0.2793 0.2340 0.2626 0.2537 0.2432 0.2449 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.71495971 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.27737060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71382642 PAW double counting = 61694.71732832 -60073.27026680 entropy T*S EENTRO = -0.00149659 eigenvalues EBANDS = -2525.02285285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01705501 eV energy without entropy = -417.01555842 energy(sigma->0) = -417.01655614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3728 total energy-change (2. order) :-0.1551657E-03 (-0.1058531E-06) number of electron 674.0000010 magnetization -0.0034447 augmentation part 200.1906843 magnetization -0.0025658 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.126073 electrons x Angstroem Tr[quadrupol] -14401.220722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -9.345136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33284E-03 rms(broyden)= 0.33133E-03 rms(prec ) = 0.42341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 12.2237 9.3931 4.7552 3.0296 2.5987 2.2174 1.5071 1.5071 1.4214 1.4214 1.3142 1.3142 0.8452 0.8452 0.7957 0.7957 0.7210 0.5525 0.4963 0.4963 0.4314 0.4314 0.1625 0.1802 0.1672 0.1690 0.1737 0.3745 0.3745 0.3322 0.3322 0.3257 0.2303 0.3090 0.2951 0.2867 0.2785 0.2633 0.2495 0.2432 0.2448 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.30670267 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.36189461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71369686 PAW double counting = 61694.71303766 -60073.26655071 entropy T*S EENTRO = -0.00149548 eigenvalues EBANDS = -2524.52952394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01721017 eV energy without entropy = -417.01571469 energy(sigma->0) = -417.01671168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5172 total energy-change (2. order) :-0.1331146E-03 (-0.2151962E-06) number of electron 674.0000010 magnetization -0.0034839 augmentation part 200.1907973 magnetization -0.0023285 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124694 electrons x Angstroem Tr[quadrupol] -14401.511613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -3.662305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15270E-02 rms(broyden)= 0.15266E-02 rms(prec ) = 0.22271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 12.2153 9.4638 4.8537 3.0932 2.6190 2.1979 1.5255 1.5255 1.4725 1.4725 1.3872 1.3872 0.8322 0.8322 0.8494 0.7361 0.7361 0.0274 0.5714 0.5433 0.4907 0.4907 0.4472 0.4219 0.3754 0.3754 0.1672 0.1691 0.1736 0.1726 0.3367 0.3367 0.3208 0.2303 0.3051 0.2937 0.2862 0.2780 0.2612 0.2434 0.2489 0.2446 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98954392 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.53050978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71370831 PAW double counting = 61694.71478759 -60073.26898401 entropy T*S EENTRO = -0.00149078 eigenvalues EBANDS = -2530.04321591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01734329 eV energy without entropy = -417.01585251 energy(sigma->0) = -417.01684636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) :-0.1145940E-04 (-0.2486839E-07) number of electron 674.0000010 magnetization -0.0035205 augmentation part 200.1908233 magnetization -0.0023963 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.124088 electrons x Angstroem Tr[quadrupol] -14401.642682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -1.052888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16338E-02 rms(broyden)= 0.16335E-02 rms(prec ) = 0.24071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 12.2407 9.6998 4.8444 3.0963 2.6783 2.1767 1.5008 1.5008 1.5464 1.5464 1.3574 1.3574 0.8804 0.8804 0.8665 0.7221 0.0100 0.6161 0.6161 0.5573 0.5573 0.5186 0.4399 0.4399 0.4180 0.3890 0.1672 0.1691 0.1735 0.1728 0.3641 0.3459 0.3339 0.3209 0.2273 0.3046 0.2949 0.2850 0.2776 0.2529 0.2435 0.2449 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59896465 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.50794313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71362186 PAW double counting = 61694.70210477 -60073.25628357 entropy T*S EENTRO = -0.00149002 eigenvalues EBANDS = -2532.67514668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01735475 eV energy without entropy = -417.01586472 energy(sigma->0) = -417.01685807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2527 total energy-change (2. order) :-0.1410473E-05 (-0.1448596E-07) number of electron 674.0000010 magnetization -0.0035205 augmentation part 200.1908233 magnetization -0.0023963 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.123804 electrons x Angstroem Tr[quadrupol] -14401.699464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction 0.057674 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70952916 Ewald energy TEWEN = 353323.45818406 -Hartree energ DENC = -403238.50926656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71362497 PAW double counting = 61694.70342167 -60073.25760271 entropy T*S EENTRO = -0.00148939 eigenvalues EBANDS = -2533.78439066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01735616 eV energy without entropy = -417.01586677 energy(sigma->0) = -417.01685969 -------------------------------------------------------------------------------------------------------- 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 -73.8571 2 -73.8491 3 -73.8492 4 -73.8577 5 -73.8583 6 -73.8590 7 -73.8541 8 -73.8647 9 -73.8665 10 -73.8472 11 -73.8584 12 -73.8465 13 -73.8620 14 -73.8543 15 -73.8609 16 -73.8515 17 -74.3697 18 -74.3839 19 -74.3693 20 -74.3713 21 -74.3671 22 -74.3829 23 -74.3701 24 -74.3905 25 -74.3743 26 -74.3706 27 -74.3737 28 -74.3697 29 -74.3807 30 -74.3760 31 -74.3779 32 -74.3833 33 -74.4071 34 -74.3719 35 -74.3962 36 -74.3771 37 -74.3680 38 -74.3596 39 -74.3714 40 -74.3706 41 -74.3802 42 -74.3755 43 -74.3782 44 -74.3742 45 -74.3615 46 -74.3733 47 -74.3959 48 -74.3617 49 -73.8876 50 -73.8376 51 -73.8864 52 -73.8512 53 -73.9133 54 -73.8295 55 -73.8665 56 -73.8571 57 -73.8552 58 -73.8562 59 -73.8554 60 -73.8609 61 -73.8711 62 -73.9137 63 -73.8450 64 -73.8627 65 -40.1345 66 -39.7543 67 -39.7545 68 -40.1547 69 -77.0138 70 -76.3425 71 -76.2846 72 -76.2678 73 -94.7931 E-fermi : -0.2050 XC(G=0): -5.1444 alpha+bet : -5.3837 Fermi energy: -0.2049846038 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3256 1.00000 2 -21.2105 1.00000 3 -20.8875 1.00000 4 -20.6005 1.00000 5 -10.5954 1.00000 6 -9.8170 1.00000 7 -9.5590 1.00000 8 -8.7407 1.00000 9 -8.4432 1.00000 10 -7.9768 1.00000 11 -7.9733 1.00000 12 -7.9719 1.00000 13 -7.9683 1.00000 14 -7.9645 1.00000 15 -7.9603 1.00000 16 -7.3385 1.00000 17 -7.2847 1.00000 18 -7.0444 1.00000 19 -7.0414 1.00000 20 -7.0374 1.00000 21 -6.9111 1.00000 22 -6.9005 1.00000 23 -6.8964 1.00000 24 -6.8954 1.00000 25 -6.8936 1.00000 26 -6.8845 1.00000 27 -6.8768 1.00000 28 -6.8731 1.00000 29 -6.8710 1.00000 30 -6.7674 1.00000 31 -6.5054 1.00000 32 -6.4893 1.00000 33 -6.4392 1.00000 34 -6.4351 1.00000 35 -6.4335 1.00000 36 -6.1623 1.00000 37 -6.1501 1.00000 38 -6.1391 1.00000 39 -6.1371 1.00000 40 -6.1309 1.00000 41 -6.1272 1.00000 42 -6.1255 1.00000 43 -6.1249 1.00000 44 -6.1244 1.00000 45 -6.1223 1.00000 46 -6.1187 1.00000 47 -6.1178 1.00000 48 -6.1145 1.00000 49 -6.1120 1.00000 50 -6.1105 1.00000 51 -6.0433 1.00000 52 -6.0290 1.00000 53 -6.0234 1.00000 54 -5.9838 1.00000 55 -5.9687 1.00000 56 -5.9671 1.00000 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WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.450E+01 -.208E-03 0.110E-03 -.234E-01 ----------------------------------------------------------------------------------------------- -.775E+02 -.484E+02 -.218E+02 0.199E-12 0.313E-12 0.305E-10 0.775E+02 0.484E+02 0.162E+02 -.163E-02 0.139E-02 0.562E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00217 6.36572 0.01870 0.001323 -0.001469 -0.011650 9.61879 8.76627 0.01634 0.001496 -0.001614 -0.007413 8.23228 6.36660 0.01695 0.002000 -0.000325 -0.009811 6.84442 8.76674 0.02496 -0.000082 -0.002312 -0.008326 12.38766 3.96436 0.01979 0.001843 -0.000512 -0.010712 11.00383 1.56216 0.03057 0.000364 -0.000474 -0.002577 9.61782 3.96409 0.02042 0.002166 -0.001590 -0.011057 2.68864 1.56560 0.02138 0.002687 0.000724 -0.004989 15.16046 8.76611 0.03050 0.001650 -0.000809 -0.007818 13.77235 6.36729 0.01604 0.001947 -0.001377 -0.005620 12.38759 8.76566 0.02317 0.002730 -0.001970 -0.004300 5.45918 6.36631 0.01487 0.002031 0.001453 -0.010484 8.23109 1.56245 0.02595 0.001903 -0.002159 -0.006755 6.84661 3.96357 0.01855 0.001915 -0.001533 -0.016963 5.46008 1.56296 0.02475 0.000218 -0.000991 -0.007770 4.07339 3.96413 0.01435 0.000112 -0.001300 -0.011519 12.38814 7.16088 2.31662 0.002823 0.000866 -0.005782 11.00404 4.75753 2.31423 0.004372 0.001387 -0.016126 9.61889 7.16367 2.31209 0.005790 0.001585 -0.020427 13.77448 4.76021 2.30711 0.003515 -0.000049 -0.009245 11.00388 9.56119 2.32262 0.002589 0.002828 -0.008331 4.07747 2.36223 2.31786 0.004237 0.003066 0.000178 8.23417 9.56613 2.31262 -0.001197 0.010120 -0.016338 12.39243 2.35903 2.32235 0.001174 -0.001648 -0.013027 8.23154 4.76013 2.30918 -0.002557 -0.001471 -0.025076 6.84378 7.16092 2.31209 -0.002864 -0.001870 -0.020319 5.45852 4.75937 2.30470 -0.005253 -0.001852 -0.019267 15.16026 7.15912 2.31580 -0.000388 0.000418 -0.007348 9.61847 2.35660 2.32090 -0.002334 -0.000269 -0.011281 13.77381 9.56059 2.32572 0.000476 0.000062 -0.005919 6.84613 2.35945 2.31988 -0.002524 -0.002538 -0.017122 16.54712 9.55553 2.33338 -0.002055 0.002607 -0.008228 5.46075 3.15220 4.56975 -0.009986 -0.007849 -0.026079 4.06874 5.55351 4.55320 -0.007359 -0.001081 -0.012337 2.68431 3.15282 4.57340 -0.002772 -0.001702 -0.017954 12.38448 5.55128 4.56659 0.001534 0.002124 -0.010806 6.84651 0.75644 4.58520 -0.002925 -0.006750 -0.012241 11.00256 7.95768 4.57829 0.003141 0.000521 -0.011607 4.07307 0.75866 4.58022 0.002317 0.006887 -0.012942 13.77382 7.96200 4.57588 0.001553 0.002481 -0.006255 9.62247 5.55310 4.55970 0.008904 0.007988 -0.055610 8.23798 3.15156 4.56719 0.000960 -0.008836 -0.044042 6.84454 5.55487 4.55117 -0.008937 0.015566 -0.044508 11.00600 3.14671 4.57539 0.018486 -0.011994 -0.039330 8.23112 7.97470 4.55542 -0.001221 0.028129 -0.048389 1.30009 0.75538 4.58429 -0.002117 0.005836 -0.008624 5.45946 7.95157 4.58723 -0.002478 0.007287 -0.016295 9.61810 0.75302 4.58890 0.002163 0.000045 -0.012090 6.84270 3.93753 6.82871 -0.016395 -0.000124 -0.076584 5.45622 1.54390 6.88277 -0.009058 -0.020260 -0.005250 4.05386 3.93943 6.83815 -0.020764 0.000976 -0.002282 8.23133 1.54822 6.88508 0.003907 -0.004850 -0.020490 5.45380 6.35139 6.84193 -0.016563 0.011834 -0.011335 15.15386 8.75424 6.89004 -0.003880 0.003992 -0.009457 13.75347 6.35935 6.84121 -0.004833 -0.001023 -0.000129 12.38432 8.75619 6.88420 -0.002068 -0.004175 -0.007212 2.68040 1.54558 6.88206 -0.001139 -0.000806 -0.009861 12.37927 3.95037 6.87482 0.017214 -0.000227 -0.009945 10.99901 1.54882 6.88864 0.008925 -0.004879 -0.012243 9.62917 3.94597 6.85323 0.011798 0.008571 -0.051289 9.61637 8.75764 6.87716 0.009712 0.023948 -0.013515 8.24738 6.38302 6.79911 0.031204 0.003433 -0.022194 6.84619 8.75695 6.88187 -0.004679 0.016939 -0.013576 11.00066 6.35381 6.87340 0.016451 0.008433 -0.007970 8.23849 4.03661 9.45914 -0.615537 0.874105 -0.810337 8.24943 5.47165 8.70129 -0.366189 -0.306545 0.376282 5.55087 4.88273 9.58374 0.184608 -0.015823 0.144112 4.69747 6.18169 9.57330 -0.078159 0.148020 0.170534 7.68452 4.88163 9.32296 1.148112 -0.525674 -0.139419 4.72341 5.27007 9.23771 -0.115143 0.017205 -0.057926 8.48303 3.20423 11.08149 0.499554 -0.075041 0.378449 6.40852 4.39404 11.56494 -0.076404 0.276029 0.598095 7.86178 4.44521 11.54451 -0.632047 -0.469692 0.334070 ----------------------------------------------------------------------------------- total drift: -0.000310 -0.000085 0.012599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7406073421 eV energy without entropy= -454.7391179518 energy(sigma->0) = -454.74011088 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.193 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.199 7.840 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.368 0.215 7.218 7.801 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.210 7.790 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.213 7.808 61 0.376 0.216 7.201 7.793 62 0.386 0.230 7.222 7.838 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.114 0.630 0.340 2.084 66 1.125 0.644 0.318 2.087 67 1.163 0.645 0.353 2.162 68 1.182 0.633 0.355 2.170 69 0.150 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.154 0.625 0.000 0.780 73 0.523 0.693 0.107 1.323 -------------------------------------------------- tot 29.41 21.40 462.35 513.16 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): 5534.199 User time (sec): 4457.404 System time (sec): 1076.795 Elapsed time (sec): 5543.162 Maximum memory used (kb): 213316. Average memory used (kb): N/A Minor page faults: 258027 Major page faults: 9 Voluntary context switches: 3121