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 2024.09.27 02:55:48 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 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 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 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 28 2.80 17 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 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 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 29 2.80 31 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 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 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- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 5 2.80 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 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 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 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77 20 2.77 15 2.80 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 19 2.77 39 2.77 32 2.78 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 22 2.77 18 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 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 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 23 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 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 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 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 31 2.77 29 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 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 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 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 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 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 36 2.76 25 2.76 62 2.76 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 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 41 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 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 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.77 42 2.77 32 2.77 44 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.71 33 2.76 52 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 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 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 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 2.77 58 2.78 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 66 2.76 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.10 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.554 0.388 0.324- 69 1.34 71 1.48 66 1.85 66 0.454 0.564 0.299- 69 1.09 65 1.85 62 2.10 49 2.71 60 2.76 67 0.250 0.504 0.329- 70 1.01 68 1.59 68 0.103 0.643 0.328- 70 1.00 67 1.59 69 0.439 0.513 0.328- 66 1.09 65 1.34 70 0.150 0.544 0.318- 68 1.00 67 1.01 71 0.610 0.355 0.372- 65 1.48 72 0.320 0.493 0.393- 73 0.473 0.447 0.402- 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) 0.660792420 0.663079280 0.000688570 0.411022510 0.913069010 0.000518010 0.410997420 0.663149020 0.000705600 0.160800820 0.913131200 0.000896820 0.910776770 0.412944040 0.000732400 0.911156610 0.162740260 0.001040740 0.661070120 0.412933260 0.000798650 0.161065980 0.163016360 0.000740470 0.910826040 0.913052830 0.001034810 0.910555800 0.663204390 0.000571730 0.660790970 0.912978770 0.000749930 0.160790870 0.663132860 0.000562900 0.661055870 0.162697990 0.000910910 0.411182970 0.412800200 0.000694500 0.411052160 0.162827830 0.000910420 0.160974110 0.412834480 0.000622880 0.744399090 0.745890830 0.079778780 0.744785150 0.495559270 0.079779410 0.494527800 0.746189710 0.079654020 0.994433860 0.495804660 0.079432300 0.494647810 0.995770900 0.079953660 0.244892040 0.246040770 0.079941450 0.244664150 0.996339290 0.079660790 0.995117580 0.245577560 0.079923770 0.494727310 0.495748420 0.079554590 0.244329730 0.745901760 0.079574430 0.244628650 0.495603150 0.079394240 0.994527280 0.745687040 0.079703640 0.744987110 0.245340060 0.079886110 0.744392740 0.995773760 0.080071060 0.494628970 0.245736200 0.079937230 0.994861070 0.995314520 0.080307880 0.328506300 0.328502500 0.157566640 0.077817890 0.578370500 0.156726530 0.077984960 0.328380150 0.157483900 0.827973550 0.578159550 0.157299160 0.578088990 0.078750170 0.157902750 0.577997600 0.828774240 0.157708510 0.327887320 0.079130780 0.157761360 0.827742640 0.829353360 0.157526090 0.578809340 0.578458920 0.157120180 0.579365040 0.328139340 0.157254880 0.328184120 0.578859620 0.156694440 0.829166560 0.327496590 0.157570480 0.327135190 0.830544810 0.156978060 0.078004450 0.078785990 0.157905220 0.078215700 0.828476950 0.157891300 0.828477570 0.078402250 0.158007950 0.412401370 0.410340380 0.235331850 0.411643580 0.160651450 0.237072460 0.159829950 0.410803060 0.235663660 0.661941730 0.161105390 0.237054970 0.161302610 0.661848390 0.235497730 0.910981500 0.911839750 0.237232220 0.909503890 0.662447500 0.235515680 0.661205050 0.911849150 0.237075570 0.161215370 0.161082830 0.237074170 0.910962880 0.411442970 0.236790610 0.911584220 0.161275160 0.237306380 0.663028460 0.411259760 0.236338430 0.411346280 0.912367140 0.236900440 0.411905460 0.664277660 0.234666670 0.161443370 0.912328270 0.237032930 0.661498580 0.662025510 0.236840260 0.553924520 0.387958750 0.324126280 0.453846940 0.564333980 0.299005500 0.249984660 0.503559060 0.329067450 0.103059490 0.643478400 0.328175180 0.438832470 0.512925870 0.328425360 0.150346990 0.544286440 0.318203650 0.610330200 0.354872740 0.371656920 0.320147950 0.492522310 0.393441880 0.473077610 0.446982090 0.402154990 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) 0.66079242 0.66307928 0.00068857 0.41102251 0.91306901 0.00051801 0.41099742 0.66314902 0.00070560 0.16080082 0.91313120 0.00089682 0.91077677 0.41294404 0.00073240 0.91115661 0.16274026 0.00104074 0.66107012 0.41293326 0.00079865 0.16106598 0.16301636 0.00074047 0.91082604 0.91305283 0.00103481 0.91055580 0.66320439 0.00057173 0.66079097 0.91297877 0.00074993 0.16079087 0.66313286 0.00056290 0.66105587 0.16269799 0.00091091 0.41118297 0.41280020 0.00069450 0.41105216 0.16282783 0.00091042 0.16097411 0.41283448 0.00062288 0.74439909 0.74589083 0.07977878 0.74478515 0.49555927 0.07977941 0.49452780 0.74618971 0.07965402 0.99443386 0.49580466 0.07943230 0.49464781 0.99577090 0.07995366 0.24489204 0.24604077 0.07994145 0.24466415 0.99633929 0.07966079 0.99511758 0.24557756 0.07992377 0.49472731 0.49574842 0.07955459 0.24432973 0.74590176 0.07957443 0.24462865 0.49560315 0.07939424 0.99452728 0.74568704 0.07970364 0.74498711 0.24534006 0.07988611 0.74439274 0.99577376 0.08007106 0.49462897 0.24573620 0.07993723 0.99486107 0.99531452 0.08030788 0.32850630 0.32850250 0.15756664 0.07781789 0.57837050 0.15672653 0.07798496 0.32838015 0.15748390 0.82797355 0.57815955 0.15729916 0.57808899 0.07875017 0.15790275 0.57799760 0.82877424 0.15770851 0.32788732 0.07913078 0.15776136 0.82774264 0.82935336 0.15752609 0.57880934 0.57845892 0.15712018 0.57936504 0.32813934 0.15725488 0.32818412 0.57885962 0.15669444 0.82916656 0.32749659 0.15757048 0.32713519 0.83054481 0.15697806 0.07800445 0.07878599 0.15790522 0.07821570 0.82847695 0.15789130 0.82847757 0.07840225 0.15800795 0.41240137 0.41034038 0.23533185 0.41164358 0.16065145 0.23707246 0.15982995 0.41080306 0.23566366 0.66194173 0.16110539 0.23705497 0.16130261 0.66184839 0.23549773 0.91098150 0.91183975 0.23723222 0.90950389 0.66244750 0.23551568 0.66120505 0.91184915 0.23707557 0.16121537 0.16108283 0.23707417 0.91096288 0.41144297 0.23679061 0.91158422 0.16127516 0.23730638 0.66302846 0.41125976 0.23633843 0.41134628 0.91236714 0.23690044 0.41190546 0.66427766 0.23466667 0.16144337 0.91232827 0.23703293 0.66149858 0.66202551 0.23684026 0.55392452 0.38795875 0.32412628 0.45384694 0.56433398 0.29900550 0.24998466 0.50355906 0.32906745 0.10305949 0.64347840 0.32817518 0.43883247 0.51292587 0.32842536 0.15034699 0.54428644 0.31820365 0.61033020 0.35487274 0.37165692 0.32014795 0.49252231 0.39344188 0.47307761 0.44698209 0.40215499 position of ions in cartesian coordinates (Angst): 11.00188510 6.36657983 0.02000462 9.61851669 8.76686532 0.01504944 8.23281976 6.36724944 0.02049938 6.84467883 8.76746244 0.02605478 12.38682435 3.96489722 0.02127799 11.00404367 1.56255653 0.03023601 9.61829219 3.96479372 0.02320271 2.68939516 1.56520751 0.02151244 15.15969826 8.76670996 0.03006373 13.77168001 6.36778108 0.01661014 12.38717414 8.76599887 0.02178728 5.45871543 6.36709428 0.01635360 8.23096770 1.56215067 0.02646413 6.84708098 3.96351614 0.02017690 5.45992158 1.56339733 0.02644990 4.07323065 3.96384528 0.01809617 12.38788542 7.16169794 2.31776599 11.00446535 4.75813036 2.31778429 9.61924449 7.16456765 2.31414141 13.77365569 4.76048648 2.30769991 11.00411567 9.56093052 2.32284667 4.07900781 2.36236940 2.32249194 8.23572292 9.56638794 2.31433809 12.39411482 2.35792188 2.32197829 8.23314788 4.75994649 2.31125273 6.84372752 7.16180288 2.31182913 5.45952400 4.75855167 2.30659417 15.15990170 7.15974124 2.31558299 9.61962699 2.35564151 2.32088418 13.77302834 9.56095798 2.32625742 6.84612756 2.35944506 2.32236934 16.54739964 9.55654857 2.33313762 5.46315308 3.15412870 4.57769094 4.06892655 5.55324540 4.55328372 2.68497004 3.15295396 4.57528715 12.38465720 5.55121995 4.56992000 6.84576181 0.75612262 4.58745575 11.00246888 7.95750602 4.58181261 4.07391106 0.75977706 4.58334803 13.77457723 7.96306646 4.57651287 9.62385831 5.55409436 4.56472020 8.24238543 3.15064181 4.56863356 6.84742307 5.55794170 4.55235143 11.00834660 3.14447042 4.57780250 8.23099774 7.97450621 4.56059127 1.30157359 0.75646655 4.58752751 5.45978942 7.95465158 4.58712310 9.61986603 0.75278206 4.59051206 6.84695337 3.93989809 6.83695786 5.45441394 1.54250074 6.88752678 4.04928439 3.94434053 6.84659774 8.23196064 1.54685926 6.88701866 5.45726865 6.35476139 6.84177708 15.15469718 8.75506253 6.89216820 13.75582181 6.36051377 6.84229857 12.38550301 8.75515279 6.88761713 2.68033300 1.54664265 6.88757646 12.38056663 3.95048464 6.87933836 11.00066283 1.54848932 6.89432272 9.63072714 3.94872555 6.86620144 9.61821552 8.76012629 6.88252919 8.24914367 6.37808612 6.81763278 6.84735172 8.75975307 6.88637834 11.00387270 6.35646202 6.88078081 8.29193481 3.72500005 9.41665023 8.16011191 5.41847324 8.68683098 5.56300873 4.83494063 9.56020313 4.70969995 6.17838127 9.53428054 7.70866976 4.92487640 9.54154887 4.68410610 5.22598605 9.24458354 8.73388828 3.40732352 10.79752996 6.27972037 4.72897088 11.43043560 7.72278617 4.29171480 11.68357246 -------------------------------------------------------------------------------------------------------- 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 : 8984 total energy-change (2. order) : 0.4215136E+04 (-0.2536955E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741952 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403657.05934721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55561674 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00220184 eigenvalues EBANDS = 2486.08925013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.13553041 eV energy without entropy = 4215.13332857 energy(sigma->0) = 4215.13479647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4317000E+04 (-0.3911451E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741952 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403657.05934721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55561674 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00171984 eigenvalues EBANDS = -1830.90980895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.86401067 eV energy without entropy = -101.86573051 energy(sigma->0) = -101.86458395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3235613E+03 (-0.3018187E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741952 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403657.05934721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55561674 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063659 eigenvalues EBANDS = -2154.47997590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.42526087 eV energy without entropy = -425.43589746 energy(sigma->0) = -425.42880640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.8675332E+01 (-0.8557553E+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 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005116 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741952 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403657.05934721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55561674 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01644013 eigenvalues EBANDS = -2163.16111100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.10059243 eV energy without entropy = -434.11703256 energy(sigma->0) = -434.10607248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.3061686E+00 (-0.3053863E+00) number of electron 674.0000009 magnetization 69.8014469 augmentation part 187.8540590 magnetization 54.3425671 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.774449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96419E+01 rms(broyden)= 0.96414E+01 rms(prec ) = 0.97336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741952 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403657.05934721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55561674 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01691125 eigenvalues EBANDS = -2163.46775069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.40676099 eV energy without entropy = -434.42367224 energy(sigma->0) = -434.41239808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9657 total energy-change (2. order) : 0.2918856E+02 (-0.1090868E+02) number of electron 674.0000010 magnetization 68.1492052 augmentation part 200.9909860 magnetization 52.8984840 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.579424 electrons x Angstroem Tr[quadrupol] -14377.861069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072979 eV added-field ion interaction 17.994525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85315E+01 rms(broyden)= 0.85298E+01 rms(prec ) = 0.97873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 0.6641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.57384908 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -402700.45804774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.19666517 PAW double counting = 51739.56345724 -50032.01529186 entropy T*S EENTRO = -0.00471746 eigenvalues EBANDS = -3025.11258606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.21820594 eV energy without entropy = -405.21348848 energy(sigma->0) = -405.21663345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.4309811E+03 (-0.3895132E+02) number of electron 674.0000008 magnetization 66.9476257 augmentation part 181.9317553 magnetization 49.9743879 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.131515 electrons x Angstroem Tr[quadrupol] -14390.025319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.487876 eV added-field ion interaction -294.027624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15284E+02 rms(broyden)= 0.15283E+02 rms(prec ) = 0.21229E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4339 0.7719 0.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1058.13680307 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403529.44100088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90724402 PAW double counting = 53946.68871939 -52255.69306617 entropy T*S EENTRO = 0.00252785 eigenvalues EBANDS = -2287.83904118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -836.19934822 eV energy without entropy = -836.20187607 energy(sigma->0) = -836.20019084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9936 total energy-change (2. order) : 0.3656573E+03 (-0.8911629E+01) number of electron 674.0000009 magnetization 63.2255110 augmentation part 194.0863467 magnetization 51.4903586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.227928 electrons x Angstroem Tr[quadrupol] -14400.490890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001520 eV added-field ion interaction -7.357164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84994E+01 rms(broyden)= 0.84991E+01 rms(prec ) = 0.95936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5341 1.1823 0.2846 0.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29362013 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403526.23909347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43227614 PAW double counting = 55363.96937118 -53691.97120575 entropy T*S EENTRO = 0.00381177 eigenvalues EBANDS = -2192.06932204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -470.54207635 eV energy without entropy = -470.54588812 energy(sigma->0) = -470.54334694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.6529179E+01 (-0.7251931E+01) number of electron 674.0000009 magnetization 59.5344419 augmentation part 198.7992751 magnetization 45.7650737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.094378 electrons x Angstroem Tr[quadrupol] -14378.927731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128326 eV added-field ion interaction -73.852142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80678E+01 rms(broyden)= 0.80676E+01 rms(prec ) = 0.11192E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7180 1.9013 0.5896 0.2748 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.67183631 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -402839.15864795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.92301731 PAW double counting = 58965.10264782 -57331.99350170 entropy T*S EENTRO = 0.00306895 eigenvalues EBANDS = -2773.59978379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.01289737 eV energy without entropy = -464.01596632 energy(sigma->0) = -464.01392035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) : 0.8811364E+02 (-0.4079580E+01) number of electron 674.0000009 magnetization 58.1444953 augmentation part 199.5025714 magnetization 43.6097094 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.431549 electrons x Angstroem Tr[quadrupol] -14413.573197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172969 eV added-field ion interaction -100.251149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35420E+01 rms(broyden)= 0.35415E+01 rms(prec ) = 0.43103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.9069 0.5521 0.5521 0.2602 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.22818565 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403641.33935097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.43287162 PAW double counting = 61497.50233891 -59874.77339918 entropy T*S EENTRO = -0.03682096 eigenvalues EBANDS = -1851.95154553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89925477 eV energy without entropy = -375.86243381 energy(sigma->0) = -375.88698112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.7388524E+01 (-0.1975773E+01) number of electron 674.0000009 magnetization 56.8358847 augmentation part 199.9235210 magnetization 40.0553040 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.061287 electrons x Angstroem Tr[quadrupol] -14413.621592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.124303 eV added-field ion interaction -66.535167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27861E+01 rms(broyden)= 0.27858E+01 rms(prec ) = 0.29881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.9779 0.6435 0.6435 0.1075 0.3307 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.99283393 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403571.12072376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.93910639 PAW double counting = 61452.20645867 -59829.70905326 entropy T*S EENTRO = 0.00062738 eigenvalues EBANDS = -1948.85844559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51073056 eV energy without entropy = -368.51135794 energy(sigma->0) = -368.51093969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.2084134E+01 (-0.7243270E+00) number of electron 674.0000009 magnetization 55.5679962 augmentation part 201.3587636 magnetization 39.4333839 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.534581 electrons x Angstroem Tr[quadrupol] -14407.167593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008360 eV added-field ion interaction -15.660465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21476E+01 rms(broyden)= 0.21469E+01 rms(prec ) = 0.26367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6379 2.1015 0.5924 0.5924 0.4980 0.1074 0.2868 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98347767 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403384.57331138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89197927 PAW double counting = 61487.09568658 -59867.95021274 entropy T*S EENTRO = 0.00588420 eigenvalues EBANDS = -2178.91856549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.42659619 eV energy without entropy = -366.43248039 energy(sigma->0) = -366.42855759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.2122255E+01 (-0.3999142E+00) number of electron 674.0000009 magnetization 54.4514143 augmentation part 201.1413267 magnetization 38.4195464 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102431 electrons x Angstroem Tr[quadrupol] -14402.942125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -3.917539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14264E+01 rms(broyden)= 0.14262E+01 rms(prec ) = 0.15574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6324 2.0485 0.6844 0.6844 0.4857 0.4857 0.1074 0.2733 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73445731 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403317.91184983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.26652980 PAW double counting = 61671.43955181 -60054.74946978 entropy T*S EENTRO = -0.00291753 eigenvalues EBANDS = -2253.36361862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.54885116 eV energy without entropy = -368.54593362 energy(sigma->0) = -368.54787865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.3094711E+01 (-0.1569495E+00) number of electron 674.0000009 magnetization 53.2514106 augmentation part 200.8554236 magnetization 37.1351463 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.003155 electrons x Angstroem Tr[quadrupol] -14400.728927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.101839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11938E+01 rms(broyden)= 0.11938E+01 rms(prec ) = 0.12795E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 1.9825 0.8034 0.8034 0.5544 0.5544 0.1074 0.3782 0.2776 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55046443 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403291.99694982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.73958427 PAW double counting = 61410.25812868 -59790.63673824 entropy T*S EENTRO = -0.00610913 eigenvalues EBANDS = -2286.59040783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.64356195 eV energy without entropy = -371.63745281 energy(sigma->0) = -371.64152557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.3626173E+01 (-0.1258573E+00) number of electron 674.0000009 magnetization 49.1026453 augmentation part 200.6900056 magnetization 33.2586781 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.144079 electrons x Angstroem Tr[quadrupol] -14398.942874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction 2.931140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12192E+01 rms(broyden)= 0.12191E+01 rms(prec ) = 0.13252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 1.6137 1.6137 0.9763 0.6214 0.6214 0.5743 0.1074 0.2808 0.2808 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58283673 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403260.74841245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.26569578 PAW double counting = 61235.37817407 -59614.16760419 entropy T*S EENTRO = -0.00332739 eigenvalues EBANDS = -2323.61556365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.26973540 eV energy without entropy = -375.26640801 energy(sigma->0) = -375.26862627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.9729453E+01 (-0.3292234E+00) number of electron 674.0000009 magnetization 47.3922121 augmentation part 200.4383435 magnetization 32.2201839 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.599776 electrons x Angstroem Tr[quadrupol] -14392.776213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010524 eV added-field ion interaction 30.096862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83704E+00 rms(broyden)= 0.83697E+00 rms(prec ) = 0.87724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7044 1.7972 1.7972 0.8114 0.8114 0.6344 0.6344 0.1074 0.3768 0.2925 0.2761 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.73864164 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403149.76774126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04789530 PAW double counting = 61013.85572109 -59391.71480764 entropy T*S EENTRO = -0.00230968 eigenvalues EBANDS = -2465.19505372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.99918858 eV energy without entropy = -384.99687890 energy(sigma->0) = -384.99841869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.2550314E+01 (-0.7775253E-01) number of electron 674.0000009 magnetization 45.9853165 augmentation part 200.3943252 magnetization 31.4418945 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.588546 electrons x Angstroem Tr[quadrupol] -14392.064309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010134 eV added-field ion interaction 38.313337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92551E+00 rms(broyden)= 0.92548E+00 rms(prec ) = 0.10421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.7978 1.7978 0.8723 0.8723 0.6633 0.6633 0.1074 0.3450 0.3450 0.2744 0.2744 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.95550736 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403134.82334238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.64058366 PAW double counting = 61000.08263273 -59378.04774232 entropy T*S EENTRO = -0.01242352 eigenvalues EBANDS = -2489.38318424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.54950301 eV energy without entropy = -387.53707949 energy(sigma->0) = -387.54536184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) :-0.1579504E+01 (-0.4380815E-01) number of electron 674.0000009 magnetization 43.3504762 augmentation part 200.3332670 magnetization 29.2639298 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.529646 electrons x Angstroem Tr[quadrupol] -14392.328787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008207 eV added-field ion interaction 34.479065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85340E+00 rms(broyden)= 0.85339E+00 rms(prec ) = 0.99342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 1.8855 1.8855 1.1101 1.1101 0.6609 0.6609 0.5335 0.5335 0.1074 0.2831 0.2831 0.2628 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.12316139 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403149.02509879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.71278731 PAW double counting = 60983.81935775 -59361.49649043 entropy T*S EENTRO = -0.01382224 eigenvalues EBANDS = -2472.28736778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12900711 eV energy without entropy = -389.11518487 energy(sigma->0) = -389.12439970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.3496633E+01 (-0.1034256E+00) number of electron 674.0000009 magnetization 40.7289692 augmentation part 200.2125014 magnetization 27.5734372 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.423199 electrons x Angstroem Tr[quadrupol] -14393.728706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005240 eV added-field ion interaction 27.549547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73372E+00 rms(broyden)= 0.73371E+00 rms(prec ) = 0.83843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7490 2.1452 2.1452 1.1561 1.1561 0.6343 0.6343 0.5841 0.5841 0.1074 0.3271 0.2948 0.2728 0.2074 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.19661081 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403189.22825353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.30376720 PAW double counting = 60933.19312876 -59310.18902597 entropy T*S EENTRO = -0.01398724 eigenvalues EBANDS = -2426.92634567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.62563996 eV energy without entropy = -392.61165272 energy(sigma->0) = -392.62097755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) :-0.2914492E+01 (-0.8085085E-01) number of electron 674.0000009 magnetization 38.1605266 augmentation part 200.1353013 magnetization 25.9529241 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.349808 electrons x Angstroem Tr[quadrupol] -14395.233680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003580 eV added-field ion interaction 22.771898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56802E+00 rms(broyden)= 0.56800E+00 rms(prec ) = 0.60308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 2.3745 2.3745 1.2055 1.2055 0.6280 0.6280 0.6314 0.6314 0.4718 0.1074 0.2972 0.2694 0.2694 0.2072 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.42062147 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403224.90485640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18475266 PAW double counting = 60868.60654336 -59245.00113666 entropy T*S EENTRO = -0.02105235 eigenvalues EBANDS = -2387.86347000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.54013223 eV energy without entropy = -395.51907988 energy(sigma->0) = -395.53311478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.2732398E+01 (-0.5569593E-01) number of electron 674.0000009 magnetization 35.1545440 augmentation part 200.0954513 magnetization 23.8217244 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.303726 electrons x Angstroem Tr[quadrupol] -14396.479213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002699 eV added-field ion interaction 19.772033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49432E+00 rms(broyden)= 0.49430E+00 rms(prec ) = 0.50264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8124 2.6450 2.6450 1.3882 1.3882 0.6406 0.6406 0.6878 0.6878 0.4697 0.4697 0.1074 0.2813 0.2813 0.2598 0.2075 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.42163761 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403249.32074639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.06264144 PAW double counting = 60805.24962591 -59181.28543515 entropy T*S EENTRO = -0.01573600 eigenvalues EBANDS = -2361.42298358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.27253046 eV energy without entropy = -398.25679446 energy(sigma->0) = -398.26728512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11765 total energy-change (2. order) :-0.2901658E+01 (-0.6260332E-01) number of electron 674.0000009 magnetization 30.6782346 augmentation part 200.0686691 magnetization 20.2833996 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.275339 electrons x Angstroem Tr[quadrupol] -14397.195786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002218 eV added-field ion interaction 16.281120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51448E+00 rms(broyden)= 0.51447E+00 rms(prec ) = 0.53664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 4.0168 2.2190 1.5122 1.5122 0.8115 0.8115 0.6295 0.6295 0.5405 0.5405 0.1074 0.3462 0.2896 0.2778 0.2583 0.2075 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.93120539 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403260.04072373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.82980924 PAW double counting = 60750.31232946 -59126.28655225 entropy T*S EENTRO = -0.01074532 eigenvalues EBANDS = -2347.94797658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.17418811 eV energy without entropy = -401.16344278 energy(sigma->0) = -401.17060633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12588 total energy-change (2. order) :-0.3781156E+01 (-0.1178325E+00) number of electron 674.0000009 magnetization 25.7111822 augmentation part 199.9735823 magnetization 16.9153317 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.146712 electrons x Angstroem Tr[quadrupol] -14398.187343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000630 eV added-field ion interaction 7.799785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52916E+00 rms(broyden)= 0.52915E+00 rms(prec ) = 0.55249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 4.9828 2.1410 1.6132 1.6132 0.8883 0.8883 0.6273 0.6273 0.5467 0.5467 0.1074 0.4142 0.3080 0.2773 0.2773 0.2580 0.2073 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.45145843 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403272.40170152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90292218 PAW double counting = 60720.36160319 -59096.47187664 entropy T*S EENTRO = -0.02055646 eigenvalues EBANDS = -2327.81565846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.95534361 eV energy without entropy = -404.93478715 energy(sigma->0) = -404.94849146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12758 total energy-change (2. order) :-0.3236942E+01 (-0.1137244E+00) number of electron 674.0000009 magnetization 21.7066816 augmentation part 199.9014743 magnetization 15.0789637 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.037401 electrons x Angstroem Tr[quadrupol] -14399.598914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.653619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56352E+00 rms(broyden)= 0.56350E+00 rms(prec ) = 0.59048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 5.6033 2.1370 1.6785 1.6785 0.9318 0.9318 0.6292 0.6292 0.5614 0.5614 0.4394 0.1074 0.3369 0.2793 0.2793 0.2592 0.2073 0.1976 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99864365 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403287.96587566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26413152 PAW double counting = 60687.35975575 -59063.63488955 entropy T*S EENTRO = -0.03191224 eigenvalues EBANDS = -2303.22060487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19228571 eV energy without entropy = -408.16037347 energy(sigma->0) = -408.18164830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11894 total energy-change (2. order) :-0.1424603E+01 (-0.6052604E-01) number of electron 674.0000009 magnetization 20.4922535 augmentation part 199.8600774 magnetization 15.6850060 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.180198 electrons x Angstroem Tr[quadrupol] -14400.890233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000950 eV added-field ion interaction -13.881124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54667E+00 rms(broyden)= 0.54666E+00 rms(prec ) = 0.56248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 5.5901 2.1354 1.6768 1.6768 0.9314 0.9314 0.6292 0.6292 0.5622 0.5622 0.4410 0.1074 0.3371 0.2795 0.2795 0.2592 0.2073 0.1976 0.1825 0.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.77023013 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403306.87665768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15709343 PAW double counting = 60650.36727251 -59026.61215362 entropy T*S EENTRO = -0.02704485 eigenvalues EBANDS = -2272.43409458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61688899 eV energy without entropy = -409.58984414 energy(sigma->0) = -409.60787404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.2710768E+00 (-0.6743059E-02) number of electron 674.0000009 magnetization 22.2425715 augmentation part 199.8447642 magnetization 18.0406032 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.205408 electrons x Angstroem Tr[quadrupol] -14401.155875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001234 eV added-field ion interaction -18.887458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53566E+00 rms(broyden)= 0.53566E+00 rms(prec ) = 0.54592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8935 5.5485 2.0897 1.6588 1.6588 0.8284 0.9630 0.9630 0.6309 0.6309 0.6024 0.6024 0.4654 0.1074 0.3581 0.2790 0.2790 0.2697 0.2570 0.2073 0.1954 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.76361119 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403313.98459204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96632351 PAW double counting = 60635.57834709 -59011.74592541 entropy T*S EENTRO = -0.02257719 eigenvalues EBANDS = -2260.48161863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88796580 eV energy without entropy = -409.86538861 energy(sigma->0) = -409.88044007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) : 0.3637761E+00 (-0.6192922E-02) number of electron 674.0000009 magnetization 25.2030706 augmentation part 199.8764910 magnetization 19.9259545 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.146894 electrons x Angstroem Tr[quadrupol] -14400.606431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction -14.821860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49852E+00 rms(broyden)= 0.49852E+00 rms(prec ) = 0.50851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 5.7993 2.3294 2.0384 1.6739 1.6739 1.0433 1.0433 0.6331 0.6331 0.6461 0.6461 0.4960 0.4960 0.1074 0.3506 0.2857 0.2750 0.2750 0.2573 0.2072 0.1956 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.82981265 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403305.39700883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22801483 PAW double counting = 60661.81640252 -59038.19274516 entropy T*S EENTRO = -0.03045844 eigenvalues EBANDS = -2272.81667290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52418966 eV energy without entropy = -409.49373121 energy(sigma->0) = -409.51403684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) : 0.3209175E+00 (-0.1308938E-01) number of electron 674.0000009 magnetization 27.4872234 augmentation part 199.8005979 magnetization 20.0013744 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.141533 electrons x Angstroem Tr[quadrupol] -14399.934502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -8.791263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49927E+00 rms(broyden)= 0.49911E+00 rms(prec ) = 0.53183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 6.0172 3.0117 2.0970 1.7079 1.7079 1.0703 1.0703 0.6334 0.6334 0.6568 0.6568 0.5134 0.5134 0.1074 0.3561 0.2842 0.2842 0.2725 0.2587 0.2074 0.1999 0.1936 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86045464 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403293.81530518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62006457 PAW double counting = 60703.37415791 -59080.04794747 entropy T*S EENTRO = -0.03026563 eigenvalues EBANDS = -2290.20289669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20327216 eV energy without entropy = -409.17300653 energy(sigma->0) = -409.19318361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) : 0.1172928E+00 (-0.9897645E-02) number of electron 674.0000009 magnetization 31.2475373 augmentation part 200.0081521 magnetization 22.8009444 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.071952 electrons x Angstroem Tr[quadrupol] -14398.974852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -3.395870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46365E+00 rms(broyden)= 0.46348E+00 rms(prec ) = 0.48140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 6.2006 5.3364 1.9957 1.7039 1.7039 1.1599 1.1599 0.6341 0.6341 0.6895 0.6895 0.5280 0.5280 0.1074 0.3882 0.3632 0.2844 0.2844 0.2667 0.2582 0.2364 0.2072 0.1956 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25628253 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403271.92493273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97185537 PAW double counting = 60723.54873907 -59100.37424060 entropy T*S EENTRO = -0.01298735 eigenvalues EBANDS = -2317.58916128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08597931 eV energy without entropy = -409.07299196 energy(sigma->0) = -409.08165019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.8686230E-01 (-0.1192391E-01) number of electron 674.0000009 magnetization 31.1041217 augmentation part 200.0008853 magnetization 21.4526203 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.026291 electrons x Angstroem Tr[quadrupol] -14398.300593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.083957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56235E+00 rms(broyden)= 0.56234E+00 rms(prec ) = 0.57034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 6.2201 5.2803 1.9966 1.7044 1.7044 1.1591 1.1591 0.6341 0.6341 0.6897 0.6897 0.5281 0.5281 0.1074 0.3887 0.3630 0.2844 0.2844 0.2667 0.2583 0.2361 0.2072 0.1956 0.1688 0.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56832604 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403266.12057882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20860624 PAW double counting = 60767.06723402 -59143.98533137 entropy T*S EENTRO = -0.00545654 eigenvalues EBANDS = -2325.94410686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17284161 eV energy without entropy = -409.16738507 energy(sigma->0) = -409.17102276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.1730033E+00 (-0.7596511E-03) number of electron 674.0000009 magnetization 26.0261182 augmentation part 200.0019398 magnetization 16.4190413 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029835 electrons x Angstroem Tr[quadrupol] -14398.344120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.141048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55959E+00 rms(broyden)= 0.55959E+00 rms(prec ) = 0.56810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 7.5068 3.1384 2.0371 1.7247 1.7247 1.1538 1.1538 0.7178 0.6339 0.6339 0.7045 0.7045 0.5231 0.5231 0.1074 0.4028 0.3665 0.2855 0.2855 0.2747 0.2556 0.2498 0.2072 0.1966 0.1926 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51123000 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403266.33350454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03015050 PAW double counting = 60765.69741051 -59142.60605790 entropy T*S EENTRO = -0.00560818 eigenvalues EBANDS = -2325.67793094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34584486 eV energy without entropy = -409.34023668 energy(sigma->0) = -409.34397547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13482 total energy-change (2. order) :-0.8453742E+00 (-0.1580208E-01) number of electron 674.0000009 magnetization 19.9236902 augmentation part 199.9214504 magnetization 11.6672841 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.189401 electrons x Angstroem Tr[quadrupol] -14400.022548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction -4.418277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42026E+00 rms(broyden)= 0.42022E+00 rms(prec ) = 0.44555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 10.0174 1.9329 1.9329 1.9730 1.8416 1.8416 1.2061 1.2061 0.7998 0.7998 0.6324 0.6324 0.6013 0.6013 0.4795 0.1074 0.3894 0.3624 0.2869 0.2869 0.2625 0.2625 0.2417 0.1955 0.2072 0.2050 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23297665 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403286.54598932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09405071 PAW double counting = 60732.11134519 -59108.72619641 entropy T*S EENTRO = -0.01232750 eigenvalues EBANDS = -2302.38354407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19121905 eV energy without entropy = -410.17889155 energy(sigma->0) = -410.18710988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15144 total energy-change (2. order) :-0.7315725E+00 (-0.3913166E-01) number of electron 674.0000009 magnetization 15.9992234 augmentation part 199.7556878 magnetization 10.0658572 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.374202 electrons x Angstroem Tr[quadrupol] -14402.897454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004097 eV added-field ion interaction -6.496282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46204E+00 rms(broyden)= 0.46183E+00 rms(prec ) = 0.48005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 11.5855 1.9704 1.9704 2.0204 1.9354 1.9354 1.2451 1.2451 0.8570 0.8570 0.6320 0.6320 0.6039 0.6039 0.4716 0.1074 0.3705 0.3705 0.3684 0.2884 0.2884 0.2707 0.2607 0.2474 0.2072 0.1955 0.2020 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15192460 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403311.14601520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33969618 PAW double counting = 60726.51228902 -59102.90407373 entropy T*S EENTRO = -0.03533076 eigenvalues EBANDS = -2275.87974731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92279151 eV energy without entropy = -410.88746074 energy(sigma->0) = -410.91101458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14537 total energy-change (2. order) :-0.2565008E+00 (-0.2164475E-01) number of electron 674.0000009 magnetization 9.0063037 augmentation part 199.9174252 magnetization 5.2989020 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.433965 electrons x Angstroem Tr[quadrupol] -14404.225917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005509 eV added-field ion interaction -6.238989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50632E+00 rms(broyden)= 0.50614E+00 rms(prec ) = 0.51508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 16.6810 2.2107 2.2107 1.9371 1.6964 1.6964 1.2533 1.2533 0.9550 0.9550 0.6342 0.6342 0.6421 0.6421 0.5239 0.5239 0.1074 0.3716 0.3716 0.2849 0.2849 0.2600 0.2600 0.2543 0.2543 0.2072 0.1955 0.2024 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40780492 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403308.49705539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05546708 PAW double counting = 60720.65596406 -59096.94120556 entropy T*S EENTRO = -0.02520872 eigenvalues EBANDS = -2278.87352439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17929231 eV energy without entropy = -411.15408359 energy(sigma->0) = -411.17088940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14608 total energy-change (2. order) : 0.2353178E+00 (-0.1766624E-01) number of electron 674.0000009 magnetization 7.6177252 augmentation part 199.9801303 magnetization 6.3631990 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.534481 electrons x Angstroem Tr[quadrupol] -14405.375681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008357 eV added-field ion interaction -23.630992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44802E+00 rms(broyden)= 0.44799E+00 rms(prec ) = 0.46696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 17.4491 2.2340 2.2340 1.8990 1.6539 1.6539 1.2603 1.2603 0.9585 0.9585 0.6343 0.6343 0.6446 0.6446 0.5233 0.5233 0.3745 0.3745 0.1074 0.2843 0.2843 0.2607 0.2607 0.2431 0.2431 0.2072 0.1959 0.1979 0.1688 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.01295392 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403305.38358621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11525859 PAW double counting = 60705.88330992 -59082.33490208 entropy T*S EENTRO = 0.01160807 eigenvalues EBANDS = -2264.28708243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94397453 eV energy without entropy = -410.95558261 energy(sigma->0) = -410.94784389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10489 total energy-change (2. order) :-0.6761823E+00 (-0.9587269E-03) number of electron 674.0000009 magnetization 7.5876938 augmentation part 199.9929294 magnetization 6.5438942 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.521736 electrons x Angstroem Tr[quadrupol] -14405.255686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007964 eV added-field ion interaction -30.850790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39423E+00 rms(broyden)= 0.39423E+00 rms(prec ) = 0.42156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 17.4354 2.2340 2.2340 1.9007 1.6543 1.6543 1.2601 1.2601 0.9599 0.9599 0.6343 0.6343 0.6452 0.6452 0.5240 0.5240 0.3738 0.3738 0.1074 0.0337 0.2839 0.2839 0.2602 0.2602 0.2451 0.2451 0.2072 0.1965 0.1965 0.1688 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.79354996 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403304.64832015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39139630 PAW double counting = 60701.32037473 -59077.87846271 entropy T*S EENTRO = 0.01716585 eigenvalues EBANDS = -2257.65432652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62015686 eV energy without entropy = -411.63732271 energy(sigma->0) = -411.62587881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.1415578E+00 (-0.1626661E-03) number of electron 674.0000009 magnetization 7.1962066 augmentation part 199.9955232 magnetization 6.1538767 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.500852 electrons x Angstroem Tr[quadrupol] -14405.003820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007339 eV added-field ion interaction -34.099010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39975E+00 rms(broyden)= 0.39974E+00 rms(prec ) = 0.43336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 17.6871 2.2011 2.2011 1.9478 1.6379 1.6379 1.2697 1.2697 0.9635 0.9635 0.6341 0.6341 0.6561 0.6561 0.5233 0.5233 0.2546 0.3743 0.3743 0.1074 0.2827 0.2827 0.2332 0.2332 0.2659 0.2575 0.2399 0.1954 0.2070 0.2090 0.1687 0.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.54595437 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403304.55957282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25352862 PAW double counting = 60701.22135467 -59077.78527739 entropy T*S EENTRO = 0.01718103 eigenvalues EBANDS = -2254.49334884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76171468 eV energy without entropy = -411.77889571 energy(sigma->0) = -411.76744169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11569 total energy-change (2. order) : 0.3491137E-01 (-0.5218125E-03) number of electron 674.0000009 magnetization 6.7440342 augmentation part 199.9989056 magnetization 5.7197038 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.489231 electrons x Angstroem Tr[quadrupol] -14405.320848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007002 eV added-field ion interaction -34.767451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46040E+00 rms(broyden)= 0.46040E+00 rms(prec ) = 0.54614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 17.9114 2.1964 2.1964 1.9243 1.6674 1.6674 1.2545 1.2545 0.9686 0.9686 0.6340 0.6340 0.6646 0.6646 0.5098 0.5098 0.5187 0.5187 0.1074 0.3677 0.3677 0.2845 0.2845 0.2896 0.2711 0.2711 0.2482 0.2482 0.2072 0.1955 0.2039 0.1687 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.87785065 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403309.83015715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36427732 PAW double counting = 60690.20045407 -59066.61623597 entropy T*S EENTRO = 0.01657548 eigenvalues EBANDS = -2248.77803341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72680331 eV energy without entropy = -411.74337879 energy(sigma->0) = -411.73232847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) : 0.1577644E+00 (-0.8801609E-03) number of electron 674.0000009 magnetization 6.1436276 augmentation part 199.9985721 magnetization 5.1750257 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.528656 electrons x Angstroem Tr[quadrupol] -14404.712898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008176 eV added-field ion interaction -39.146524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34788E+00 rms(broyden)= 0.34787E+00 rms(prec ) = 0.36499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 18.2422 2.1789 2.1789 1.9597 1.6988 1.6988 1.2642 1.2642 0.9316 0.9316 0.7522 0.7522 0.6336 0.6336 0.6629 0.6629 0.5170 0.5170 0.1074 0.3756 0.3756 0.2992 0.2992 0.2868 0.2868 0.2635 0.2635 0.2489 0.2489 0.2072 0.1955 0.2029 0.1688 0.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.49760379 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403302.17252360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39068017 PAW double counting = 60692.11814111 -59068.69535815 entropy T*S EENTRO = 0.01825231 eigenvalues EBANDS = -2251.76430027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56903896 eV energy without entropy = -411.58729127 energy(sigma->0) = -411.57512306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13403 total energy-change (2. order) :-0.3989011E+00 (-0.1559126E-02) number of electron 674.0000009 magnetization 5.6048914 augmentation part 199.9925443 magnetization 4.6503740 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.576058 electrons x Angstroem Tr[quadrupol] -14404.284337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009708 eV added-field ion interaction -42.656625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28824E+00 rms(broyden)= 0.28823E+00 rms(prec ) = 0.29899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 18.7556 2.1781 2.1781 2.0013 1.7639 1.7639 1.2934 1.2934 1.0046 1.0046 0.8871 0.8871 0.6333 0.6333 0.6473 0.6473 0.5733 0.4883 0.3823 0.3823 0.1074 0.3764 0.3764 0.2908 0.2908 0.2887 0.2658 0.2658 0.2441 0.2441 0.2072 0.1955 0.2033 0.1688 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.98597041 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403296.16505650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92517270 PAW double counting = 60685.57689662 -59062.28896305 entropy T*S EENTRO = 0.01701785 eigenvalues EBANDS = -2254.05744380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96794008 eV energy without entropy = -411.98495793 energy(sigma->0) = -411.97361269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14314 total energy-change (2. order) :-0.6034538E+00 (-0.2042004E-02) number of electron 674.0000009 magnetization 5.1235615 augmentation part 199.9532582 magnetization 4.1710950 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.622408 electrons x Angstroem Tr[quadrupol] -14403.822628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011333 eV added-field ion interaction -46.088832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28761E+00 rms(broyden)= 0.28759E+00 rms(prec ) = 0.35926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 19.8209 2.1659 2.1659 1.9961 1.7925 1.7925 1.3436 1.3436 1.1507 1.1507 0.9159 0.9159 0.6344 0.6344 0.6565 0.6565 0.5201 0.5201 0.4497 0.4497 0.3908 0.3908 0.1074 0.3380 0.2952 0.2952 0.2677 0.2677 0.2510 0.2510 0.2303 0.2072 0.1955 0.2033 0.1688 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.55213840 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403289.70060260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28947295 PAW double counting = 60675.29560955 -59052.17102516 entropy T*S EENTRO = 0.01534692 eigenvalues EBANDS = -2256.89079962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57139387 eV energy without entropy = -412.58674079 energy(sigma->0) = -412.57650951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12898 total energy-change (2. order) :-0.2707024E+00 (-0.9961205E-03) number of electron 674.0000009 magnetization 4.4321841 augmentation part 199.9142886 magnetization 3.4737709 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.634250 electrons x Angstroem Tr[quadrupol] -14403.342870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011769 eV added-field ion interaction -48.858034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31464E+00 rms(broyden)= 0.31460E+00 rms(prec ) = 0.43249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 20.7445 2.1630 2.1630 1.9380 1.7438 1.7438 1.4030 1.4030 1.2163 1.2163 0.9736 0.9736 0.6358 0.6358 0.6620 0.6620 0.4990 0.4990 0.5050 0.5050 0.4151 0.4151 0.1074 0.3405 0.2897 0.2897 0.2809 0.2698 0.2698 0.2524 0.2418 0.2072 0.1955 0.2036 0.1688 0.1840 0.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.78250063 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403280.12292834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97520783 PAW double counting = 60671.58506315 -59048.64147653 entropy T*S EENTRO = 0.01215877 eigenvalues EBANDS = -2263.47108750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84209631 eV energy without entropy = -412.85425508 energy(sigma->0) = -412.84614923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12621 total energy-change (2. order) :-0.7260971E-01 (-0.9438552E-03) number of electron 674.0000009 magnetization 4.0038084 augmentation part 199.9582408 magnetization 3.1761575 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.639955 electrons x Angstroem Tr[quadrupol] -14402.824671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011981 eV added-field ion interaction -47.388126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36013E+00 rms(broyden)= 0.36013E+00 rms(prec ) = 0.52126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 20.7570 2.1535 2.1535 1.7769 1.7769 1.7884 1.4213 1.4213 1.2768 1.2768 1.0095 1.0095 0.6448 0.6448 0.6619 0.6619 0.5765 0.5765 0.4714 0.4714 0.4830 0.4830 0.1074 0.3627 0.3627 0.2926 0.2926 0.2717 0.2717 0.2583 0.2416 0.2416 0.2072 0.1955 0.2033 0.1688 0.1722 0.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.25219682 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403262.93907388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84157411 PAW double counting = 60672.13998050 -59049.46036107 entropy T*S EENTRO = 0.00896377 eigenvalues EBANDS = -2281.79645195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91470602 eV energy without entropy = -412.92366979 energy(sigma->0) = -412.91769394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12243 total energy-change (2. order) : 0.1777108E+00 (-0.8613688E-03) number of electron 674.0000009 magnetization 3.4987333 augmentation part 200.0092889 magnetization 2.8379019 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.604052 electrons x Angstroem Tr[quadrupol] -14402.164888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010675 eV added-field ion interaction -44.729583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36199E+00 rms(broyden)= 0.36196E+00 rms(prec ) = 0.52333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 20.8451 2.1733 2.1733 2.0031 2.0031 1.6402 1.3259 1.3259 1.1792 1.1792 1.1023 1.1023 0.7903 0.7903 0.6284 0.6284 0.6291 0.6291 0.5182 0.5182 0.4400 0.4400 0.1074 0.3609 0.3609 0.3047 0.3047 0.2836 0.2836 0.2721 0.2605 0.2412 0.2412 0.2072 0.1955 0.2033 0.1687 0.1707 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.91204605 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403243.48832094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89652553 PAW double counting = 60675.99089881 -59053.60829259 entropy T*S EENTRO = 0.00659216 eigenvalues EBANDS = -2303.48490990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73699520 eV energy without entropy = -412.74358736 energy(sigma->0) = -412.73919259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) : 0.2201219E-01 (-0.1111022E-02) number of electron 674.0000009 magnetization 2.2452536 augmentation part 200.0215283 magnetization 1.7089463 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.570009 electrons x Angstroem Tr[quadrupol] -14401.513124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009505 eV added-field ion interaction -42.208689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37126E+00 rms(broyden)= 0.37126E+00 rms(prec ) = 0.54056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 21.7799 2.5244 2.5244 1.8831 1.8831 1.3914 1.3914 1.5748 1.1634 1.1634 1.2451 1.2451 0.8751 0.8751 0.6334 0.6334 0.6050 0.6050 0.4688 0.4688 0.5349 0.5349 0.4244 0.1074 0.3747 0.3347 0.3347 0.2940 0.2940 0.2687 0.2687 0.2546 0.2411 0.2371 0.2072 0.1955 0.2033 0.1687 0.1693 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.43410905 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403225.06596949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80258985 PAW double counting = 60680.08545657 -59057.97461498 entropy T*S EENTRO = 0.00281626 eigenvalues EBANDS = -2324.03783597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71498301 eV energy without entropy = -412.71779928 energy(sigma->0) = -412.71592177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12893 total energy-change (2. order) :-0.5839721E-01 (-0.1249452E-02) number of electron 674.0000009 magnetization 1.4245531 augmentation part 200.0429894 magnetization 1.1651117 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.525443 electrons x Angstroem Tr[quadrupol] -14401.196238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008077 eV added-field ion interaction -35.773205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31397E+00 rms(broyden)= 0.31396E+00 rms(prec ) = 0.45816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 22.4680 2.8519 2.8519 1.7407 1.7407 1.4330 1.4330 1.5668 1.3522 1.3522 1.2093 1.2093 0.9280 0.9280 0.6350 0.6350 0.5738 0.5738 0.5704 0.5704 0.4860 0.4860 0.4686 0.4268 0.1074 0.3572 0.3572 0.3001 0.3001 0.2822 0.2694 0.2694 0.2546 0.2400 0.2384 0.2072 0.1955 0.2033 0.1687 0.1692 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.87102128 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403206.18764211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55414257 PAW double counting = 60681.39250024 -59059.47303299 entropy T*S EENTRO = -0.00232125 eigenvalues EBANDS = -2348.96651365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77338023 eV energy without entropy = -412.77105897 energy(sigma->0) = -412.77260648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.1390203E+00 (-0.8179928E-03) number of electron 674.0000009 magnetization 1.0915061 augmentation part 200.0583318 magnetization 1.0086710 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.473593 electrons x Angstroem Tr[quadrupol] -14401.039451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006562 eV added-field ion interaction -30.830137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21714E+00 rms(broyden)= 0.21714E+00 rms(prec ) = 0.31370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 22.6738 3.0495 3.0495 1.4451 1.4451 1.6701 1.6701 1.5439 1.5439 1.2362 1.2362 1.3045 0.9720 0.9720 0.6368 0.6368 0.6459 0.6459 0.4923 0.4923 0.5390 0.5390 0.5507 0.4868 0.1074 0.3588 0.3588 0.3187 0.3187 0.2944 0.2924 0.2682 0.2682 0.2542 0.2410 0.2368 0.2072 0.1955 0.2033 0.1687 0.1692 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.81560455 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403194.51681558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26540436 PAW double counting = 60680.38223531 -59058.51133916 entropy T*S EENTRO = -0.00280405 eigenvalues EBANDS = -2365.38315164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91240052 eV energy without entropy = -412.90959647 energy(sigma->0) = -412.91146584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12200 total energy-change (2. order) :-0.2618519E+00 (-0.6960767E-03) number of electron 674.0000009 magnetization 0.8265023 augmentation part 200.0729600 magnetization 0.7996539 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.410877 electrons x Angstroem Tr[quadrupol] -14400.653715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004939 eV added-field ion interaction -26.747380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13050E+00 rms(broyden)= 0.13050E+00 rms(prec ) = 0.18163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 22.8355 3.1549 3.1549 1.7625 1.7625 1.4470 1.4470 1.5739 1.5739 1.2596 1.2596 1.1214 1.0150 1.0150 0.6364 0.6364 0.6922 0.6922 0.5888 0.5888 0.4818 0.4818 0.5551 0.5000 0.1074 0.3699 0.3699 0.3384 0.3384 0.2967 0.2967 0.2712 0.2712 0.2650 0.2529 0.2404 0.2374 0.1955 0.2072 0.2033 0.1687 0.1692 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.89998453 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403181.22627607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89919478 PAW double counting = 60682.89287736 -59061.07660341 entropy T*S EENTRO = -0.00222668 eigenvalues EBANDS = -2382.59966860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17425240 eV energy without entropy = -413.17202572 energy(sigma->0) = -413.17351017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.3257101E+00 (-0.5931069E-03) number of electron 674.0000009 magnetization 0.2862932 augmentation part 200.0865238 magnetization 0.2933325 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.353514 electrons x Angstroem Tr[quadrupol] -14400.268796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003656 eV added-field ion interaction -19.848895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75026E-01 rms(broyden)= 0.75022E-01 rms(prec ) = 0.96688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 23.3194 3.2390 3.2390 1.8244 1.8244 1.6513 1.6513 1.4181 1.4181 1.3023 1.3023 1.1803 1.1803 1.1669 0.7899 0.7899 0.6351 0.6351 0.5882 0.5882 0.5808 0.5808 0.4824 0.4824 0.4822 0.1074 0.3690 0.3690 0.3505 0.3032 0.3032 0.2902 0.2698 0.2698 0.2562 0.2497 0.2399 0.2379 0.2072 0.1955 0.2033 0.1687 0.1692 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.79975217 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403165.14381710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49726559 PAW double counting = 60685.56736354 -59063.81504443 entropy T*S EENTRO = -0.00195189 eigenvalues EBANDS = -2405.44199603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49996246 eV energy without entropy = -413.49801056 energy(sigma->0) = -413.49931183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12301 total energy-change (2. order) :-0.3253949E+00 (-0.7595943E-03) number of electron 674.0000009 magnetization -0.1356024 augmentation part 200.0980367 magnetization -0.0525048 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.300319 electrons x Angstroem Tr[quadrupol] -14399.627178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002639 eV added-field ion interaction -15.966128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39546E-01 rms(broyden)= 0.39539E-01 rms(prec ) = 0.41246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 24.4315 2.8423 2.3641 2.3641 1.9079 1.9079 1.3388 1.3388 1.3592 1.3592 0.9131 0.9131 0.7875 0.7875 0.6115 0.6115 0.6103 0.6103 0.6212 0.6212 0.4769 0.4204 0.1310 0.1310 0.3658 0.3477 0.3477 0.2375 0.2375 0.1682 0.1694 0.2859 0.2859 0.1954 0.2074 0.2042 0.2684 0.2552 0.2417 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.68353674 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403147.79595535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11455625 PAW double counting = 60680.99974557 -59059.21721707 entropy T*S EENTRO = -0.00144609 eigenvalues EBANDS = -2426.64704306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82535733 eV energy without entropy = -413.82391123 energy(sigma->0) = -413.82487530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12941 total energy-change (2. order) :-0.2038653E+00 (-0.1082961E-02) number of electron 674.0000009 magnetization 0.0908574 augmentation part 200.1016629 magnetization 0.2073457 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.258890 electrons x Angstroem Tr[quadrupol] -14399.353113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001961 eV added-field ion interaction -12.218704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94362E-01 rms(broyden)= 0.94357E-01 rms(prec ) = 0.13375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 24.3248 3.8463 2.3955 2.3955 1.7712 1.7712 1.3389 1.3389 1.2705 1.2705 1.0821 0.9654 0.7881 0.7881 0.6631 0.6631 0.7122 0.7122 0.5438 0.5438 0.5229 0.4589 0.1298 0.1298 0.3992 0.3468 0.3468 0.3281 0.2396 0.2396 0.1682 0.1694 0.2863 0.2863 0.1954 0.2074 0.2042 0.2649 0.2547 0.2443 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43163836 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403140.32868170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.92618985 PAW double counting = 60674.26553824 -59052.29404065 entropy T*S EENTRO = -0.00090349 eigenvalues EBANDS = -2438.06742896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02922266 eV energy without entropy = -414.02831917 energy(sigma->0) = -414.02892150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.2818876E-01 (-0.6563249E-03) number of electron 674.0000009 magnetization 0.3447945 augmentation part 200.0946064 magnetization 0.3912541 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.222377 electrons x Angstroem Tr[quadrupol] -14398.736948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction -9.168466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10528E+00 rms(broyden)= 0.10527E+00 rms(prec ) = 0.15371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 24.1573 5.0997 2.3481 2.3481 1.7630 1.7630 1.3425 1.3425 1.5504 1.2771 1.2771 0.8740 0.8740 0.7780 0.7780 0.6422 0.6422 0.6216 0.6216 0.5603 0.5603 0.4995 0.4234 0.1303 0.1303 0.3965 0.3483 0.3483 0.2363 0.2363 0.1682 0.1692 0.3068 0.2879 0.2879 0.1953 0.2073 0.2039 0.2649 0.2549 0.2443 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48239088 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403128.06772354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.87624912 PAW double counting = 60676.09920695 -59054.11298354 entropy T*S EENTRO = -0.00116161 eigenvalues EBANDS = -2453.37185536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05741142 eV energy without entropy = -414.05624981 energy(sigma->0) = -414.05702422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.2599190E-01 (-0.3593767E-03) number of electron 674.0000009 magnetization 0.4066665 augmentation part 200.0874855 magnetization 0.3813792 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.204297 electrons x Angstroem Tr[quadrupol] -14398.397725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction -5.375303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10111E+00 rms(broyden)= 0.10111E+00 rms(prec ) = 0.14753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 24.2211 5.6736 2.3437 2.3437 1.7709 1.7709 1.7456 1.3543 1.3543 1.2950 1.2950 0.8727 0.8727 0.7877 0.7877 0.6569 0.6569 0.6685 0.6685 0.5150 0.5150 0.4944 0.4632 0.1266 0.1266 0.4101 0.3460 0.3460 0.3471 0.2451 0.2451 0.1692 0.1682 0.1953 0.2073 0.2041 0.2931 0.2835 0.2835 0.2649 0.2545 0.2436 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.27577991 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403120.86406356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.84434755 PAW double counting = 60678.72140584 -59056.72106424 entropy T*S EENTRO = -0.00141116 eigenvalues EBANDS = -2464.37686335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08340332 eV energy without entropy = -414.08199216 energy(sigma->0) = -414.08293293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.4608009E-01 (-0.2048940E-03) number of electron 674.0000009 magnetization 0.3262719 augmentation part 200.0828332 magnetization 0.2737970 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.218778 electrons x Angstroem Tr[quadrupol] -14397.639487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -14.894811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64643E-01 rms(broyden)= 0.64642E-01 rms(prec ) = 0.92814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 24.3961 6.1904 2.3993 2.3993 1.9989 1.7815 1.7815 1.3416 1.3416 1.3010 1.3010 0.8980 0.8980 0.7792 0.7792 0.7280 0.7280 0.6760 0.6760 0.5664 0.5664 0.5241 0.5241 0.4117 0.4117 0.1288 0.1288 0.3476 0.3476 0.3267 0.1682 0.1696 0.2405 0.2405 0.2872 0.2872 0.1954 0.2073 0.2040 0.2582 0.2582 0.2559 0.2432 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.75609241 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403116.68767040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.78995471 PAW double counting = 60679.01767072 -59057.00509511 entropy T*S EENTRO = -0.00149015 eigenvalues EBANDS = -2459.03741128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12948341 eV energy without entropy = -414.12799325 energy(sigma->0) = -414.12898669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.8043730E-01 (-0.1877133E-03) number of electron 674.0000009 magnetization 0.2816244 augmentation part 200.0825410 magnetization 0.2306186 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.232436 electrons x Angstroem Tr[quadrupol] -14397.110012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -20.679203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33503E-01 rms(broyden)= 0.33502E-01 rms(prec ) = 0.46576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 14.1350 5.8446 2.2428 2.2428 1.5107 1.5107 1.2621 1.2621 1.3834 1.3834 1.0055 1.0055 0.7290 0.7290 0.7811 0.5424 0.5424 0.5716 0.5716 0.5516 0.0523 0.4884 0.4107 0.1479 0.3712 0.3594 0.2927 0.2927 0.3152 0.1693 0.1686 0.1954 0.2028 0.2895 0.2763 0.2543 0.2517 0.2384 0.2393 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.97152049 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403112.84819163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.70684976 PAW double counting = 60677.91798680 -59055.88983507 entropy T*S EENTRO = -0.00154010 eigenvalues EBANDS = -2457.10517665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20992071 eV energy without entropy = -414.20838061 energy(sigma->0) = -414.20940734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.5234451E-01 (-0.1239874E-03) number of electron 674.0000009 magnetization 0.1668958 augmentation part 200.0817435 magnetization 0.1197181 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.241675 electrons x Angstroem Tr[quadrupol] -14396.866447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001709 eV added-field ion interaction -22.222270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12983E-01 rms(broyden)= 0.12980E-01 rms(prec ) = 0.14631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 14.6699 7.0733 2.5905 1.4878 1.4878 1.8187 1.8187 1.2740 1.2740 1.1531 1.1531 0.9818 0.9818 0.7585 0.7585 0.5321 0.5321 0.6326 0.6326 0.5614 0.5614 0.0507 0.3986 0.3986 0.3708 0.1497 0.3423 0.2925 0.2925 0.1688 0.1688 0.3088 0.1954 0.2026 0.2877 0.2760 0.2544 0.2350 0.2403 0.2481 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.42832451 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403110.74855267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.65711525 PAW double counting = 60677.94034736 -59055.90992523 entropy T*S EENTRO = -0.00155710 eigenvalues EBANDS = -2457.66648303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26226522 eV energy without entropy = -414.26070812 energy(sigma->0) = -414.26174619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.6483232E-01 (-0.9067486E-04) number of electron 674.0000009 magnetization 0.0948553 augmentation part 200.0823842 magnetization 0.0633409 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.238748 electrons x Angstroem Tr[quadrupol] -14396.696170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction -21.240756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11605E-01 rms(broyden)= 0.11604E-01 rms(prec ) = 0.13982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 14.8620 7.9423 2.6669 1.9783 1.9783 1.4970 1.4970 1.3091 1.3091 1.2157 1.2157 0.9197 0.9197 0.7733 0.7733 0.7362 0.5328 0.5328 0.5895 0.5895 0.5442 0.0521 0.4952 0.3975 0.3975 0.1490 0.3648 0.2941 0.2941 0.3348 0.1689 0.1688 0.1954 0.2028 0.3009 0.2845 0.2737 0.2539 0.2354 0.2478 0.2442 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.40987974 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403107.61676981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.58950930 PAW double counting = 60678.42959430 -59056.40226503 entropy T*S EENTRO = -0.00151371 eigenvalues EBANDS = -2461.77399803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32709755 eV energy without entropy = -414.32558383 energy(sigma->0) = -414.32659297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.3268058E-01 (-0.2435796E-04) number of electron 674.0000009 magnetization 0.0381037 augmentation part 200.0825952 magnetization 0.0179081 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.238056 electrons x Angstroem Tr[quadrupol] -14396.668139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction -20.468974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11704E-01 rms(broyden)= 0.11704E-01 rms(prec ) = 0.15601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 14.9766 8.5632 2.6421 2.0975 2.0975 1.5062 1.5062 1.3195 1.3195 1.2538 1.2538 0.9370 0.9370 0.8567 0.7561 0.7561 0.5309 0.5309 0.6244 0.6244 0.5539 0.5539 0.0529 0.4161 0.4161 0.3622 0.3622 0.1482 0.2936 0.2936 0.1688 0.1689 0.3185 0.1954 0.2028 0.2951 0.2827 0.2750 0.2345 0.2539 0.2478 0.2404 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.18167206 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403106.85723831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55653759 PAW double counting = 60679.05177149 -59057.03168821 entropy T*S EENTRO = -0.00156374 eigenvalues EBANDS = -2463.29773468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35977812 eV energy without entropy = -414.35821438 energy(sigma->0) = -414.35925688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) :-0.1516067E-01 (-0.1330049E-04) number of electron 674.0000009 magnetization 0.0414303 augmentation part 200.0819705 magnetization 0.0319466 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.243045 electrons x Angstroem Tr[quadrupol] -14396.645183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001728 eV added-field ion interaction -20.897944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69044E-02 rms(broyden)= 0.69041E-02 rms(prec ) = 0.89943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 15.1873 8.8252 2.5297 2.1698 2.1698 1.5069 1.5069 1.3048 1.3048 1.2807 1.2807 1.1166 1.0017 1.0017 0.7563 0.7563 0.7331 0.5355 0.5355 0.5913 0.5913 0.5580 0.5580 0.0579 0.1412 0.3881 0.3762 0.3762 0.3467 0.2971 0.2971 0.1689 0.1689 0.3157 0.1954 0.2028 0.2906 0.2813 0.2702 0.2347 0.2539 0.2397 0.2440 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.75263148 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403107.23612803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.54298634 PAW double counting = 60679.46576594 -59057.45606517 entropy T*S EENTRO = -0.00161377 eigenvalues EBANDS = -2462.48098128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37493880 eV energy without entropy = -414.37332503 energy(sigma->0) = -414.37440088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) :-0.4484441E-02 (-0.1137422E-04) number of electron 674.0000009 magnetization 0.0398221 augmentation part 200.0807236 magnetization 0.0308171 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.251479 electrons x Angstroem Tr[quadrupol] -14396.646345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001850 eV added-field ion interaction -21.623065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55880E-02 rms(broyden)= 0.55870E-02 rms(prec ) = 0.76669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 11.6514 7.7622 2.4922 2.4922 1.5327 1.5327 1.5373 1.5373 1.3758 1.3758 0.9421 0.9421 0.8964 0.8964 0.7960 0.6240 0.6240 0.5452 0.5452 0.5144 0.0506 0.4279 0.4128 0.1404 0.3700 0.2945 0.2945 0.1691 0.1684 0.3360 0.2006 0.3026 0.3026 0.2854 0.2725 0.2625 0.2306 0.2352 0.2481 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.02738828 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403108.48633868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.54448452 PAW double counting = 60679.65584245 -59057.65450890 entropy T*S EENTRO = -0.00169247 eigenvalues EBANDS = -2460.50306413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37942324 eV energy without entropy = -414.37773077 energy(sigma->0) = -414.37885908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8517 total energy-change (2. order) :-0.1310291E-02 (-0.4355191E-05) number of electron 674.0000009 magnetization 0.0320937 augmentation part 200.0801141 magnetization 0.0243864 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.256478 electrons x Angstroem Tr[quadrupol] -14396.708415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001924 eV added-field ion interaction -21.287676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83844E-02 rms(broyden)= 0.83842E-02 rms(prec ) = 0.12287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 11.8254 7.9459 2.9784 2.1976 1.5360 1.5360 1.5041 1.5041 1.3779 1.3779 0.9634 0.9634 0.9851 0.8477 0.8477 0.6841 0.6841 0.5524 0.5524 0.0494 0.5025 0.5025 0.4097 0.1413 0.3806 0.3581 0.2920 0.2920 0.1692 0.1684 0.2008 0.3185 0.3012 0.3012 0.2314 0.2349 0.2443 0.2481 0.2616 0.2705 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.36270319 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403109.67482828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.54879084 PAW double counting = 60679.61974640 -59057.62089661 entropy T*S EENTRO = -0.00169291 eigenvalues EBANDS = -2459.65302185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38073353 eV energy without entropy = -414.37904062 energy(sigma->0) = -414.38016923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7591 total energy-change (2. order) :-0.1153084E-02 (-0.2597142E-05) number of electron 674.0000009 magnetization 0.0103115 augmentation part 200.0801437 magnetization 0.0041792 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.259832 electrons x Angstroem Tr[quadrupol] -14396.766411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001975 eV added-field ion interaction -20.790870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89839E-02 rms(broyden)= 0.89838E-02 rms(prec ) = 0.13342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 12.0048 7.9848 3.2550 2.0565 2.0565 1.5500 1.5500 1.4323 1.4323 1.0758 1.0758 1.0032 1.0032 0.8677 0.8677 0.7012 0.5548 0.5548 0.6259 0.6259 0.5430 0.0484 0.4264 0.4132 0.1418 0.3715 0.2914 0.2914 0.1692 0.1683 0.2001 0.3299 0.3084 0.3032 0.2236 0.2928 0.2739 0.2349 0.2614 0.2578 0.2489 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.85945855 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403110.57892010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55228422 PAW double counting = 60679.29603992 -59057.29736515 entropy T*S EENTRO = -0.00169412 eigenvalues EBANDS = -2459.25015563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38188661 eV energy without entropy = -414.38019250 energy(sigma->0) = -414.38132191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6639 total energy-change (2. order) :-0.6994095E-03 (-0.1162669E-05) number of electron 674.0000009 magnetization -0.0143884 augmentation part 200.0804779 magnetization -0.0162039 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.262072 electrons x Angstroem Tr[quadrupol] -14396.792036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002009 eV added-field ion interaction -20.970041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76378E-02 rms(broyden)= 0.76377E-02 rms(prec ) = 0.11331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 12.7533 7.9966 3.4468 2.3676 2.3676 1.5290 1.5290 1.5004 1.5004 1.1870 1.1870 0.9673 0.9673 0.8785 0.8785 0.6883 0.6883 0.6750 0.5567 0.5567 0.5343 0.5343 0.0486 0.3999 0.3999 0.1412 0.3644 0.2926 0.2926 0.1692 0.1685 0.2012 0.3235 0.2169 0.3015 0.2987 0.2313 0.2780 0.2733 0.2645 0.2440 0.2440 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.68025359 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403111.30779564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55403747 PAW double counting = 60678.90362589 -59056.90600626 entropy T*S EENTRO = -0.00167519 eigenvalues EBANDS = -2458.34349158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38258602 eV energy without entropy = -414.38091084 energy(sigma->0) = -414.38202763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7027 total energy-change (2. order) :-0.1061183E-03 (-0.1645914E-05) number of electron 674.0000009 magnetization -0.0127911 augmentation part 200.0812180 magnetization -0.0097197 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.263227 electrons x Angstroem Tr[quadrupol] -14396.824357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002027 eV added-field ion interaction -21.062470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36689E-02 rms(broyden)= 0.36686E-02 rms(prec ) = 0.52366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 12.7658 7.9796 3.7640 2.4420 2.4420 1.5277 1.5277 1.3532 1.3532 1.3801 1.3801 0.9379 0.9379 0.9233 0.9233 0.7423 0.7070 0.7070 0.5640 0.5640 0.5363 0.5363 0.0501 0.4101 0.3968 0.3968 0.1413 0.3456 0.2891 0.2891 0.1683 0.1693 0.3209 0.1933 0.2030 0.3011 0.2921 0.2305 0.2734 0.2725 0.2433 0.2433 0.2528 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.58780643 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403111.94782687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55516050 PAW double counting = 60678.34865098 -59056.35162405 entropy T*S EENTRO = -0.00164992 eigenvalues EBANDS = -2457.61167490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38269214 eV energy without entropy = -414.38104222 energy(sigma->0) = -414.38214217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6391 total energy-change (2. order) : 0.8067369E-04 (-0.5481077E-06) number of electron 674.0000009 magnetization -0.0020129 augmentation part 200.0812625 magnetization 0.0008405 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.264855 electrons x Angstroem Tr[quadrupol] -14396.847227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002052 eV added-field ion interaction -21.192740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30003E-02 rms(broyden)= 0.30001E-02 rms(prec ) = 0.42593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 10.2845 3.8486 2.4200 2.4200 1.7344 1.7344 1.3956 1.3956 1.3912 1.0259 1.0259 0.8554 0.8554 0.8024 0.8024 0.5983 0.5983 0.5844 0.5212 0.5212 0.0467 0.4374 0.4374 0.1390 0.3699 0.3437 0.1692 0.2713 0.2713 0.1900 0.2003 0.3016 0.3016 0.2267 0.2835 0.2756 0.2429 0.2429 0.2570 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.45751171 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403112.52615522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55668372 PAW double counting = 60678.13150048 -59056.13589637 entropy T*S EENTRO = -0.00165172 eigenvalues EBANDS = -2456.90306975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38261147 eV energy without entropy = -414.38095975 energy(sigma->0) = -414.38206089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.4807991E-04 (-0.2507209E-06) number of electron 674.0000009 magnetization -0.0019573 augmentation part 200.0811598 magnetization -0.0013101 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.265789 electrons x Angstroem Tr[quadrupol] -14396.855815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002067 eV added-field ion interaction -21.267521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33407E-02 rms(broyden)= 0.33405E-02 rms(prec ) = 0.48970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 10.3278 4.0651 2.4816 2.4816 1.6980 1.6980 1.6333 1.4064 1.4064 1.0906 0.9398 0.9398 0.7812 0.7812 0.7824 0.7824 0.6699 0.6699 0.5455 0.5455 0.0494 0.4535 0.4353 0.1313 0.3770 0.3562 0.1693 0.1746 0.2008 0.2671 0.2671 0.3075 0.3029 0.2824 0.2824 0.2276 0.2686 0.2370 0.2455 0.2455 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.38271607 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403112.80199546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55760667 PAW double counting = 60678.04014287 -59056.04447924 entropy T*S EENTRO = -0.00166054 eigenvalues EBANDS = -2456.55345560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38265955 eV energy without entropy = -414.38099901 energy(sigma->0) = -414.38210604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5701 total energy-change (2. order) :-0.3698501E-04 (-0.2665180E-06) number of electron 674.0000009 magnetization -0.0020674 augmentation part 200.0813183 magnetization -0.0014820 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.267052 electrons x Angstroem Tr[quadrupol] -14396.833714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002086 eV added-field ion interaction -22.165363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28473E-02 rms(broyden)= 0.28471E-02 rms(prec ) = 0.41614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 10.4513 4.2250 2.5570 2.5570 1.6931 1.6931 1.8105 1.4359 1.4359 1.2118 0.9840 0.9840 0.8724 0.8724 0.7970 0.7970 0.6557 0.6557 0.5351 0.5351 0.0496 0.4550 0.4370 0.4370 0.1345 0.3734 0.3395 0.1686 0.1731 0.2624 0.2624 0.1948 0.2008 0.3019 0.2951 0.2897 0.2268 0.2733 0.2425 0.2536 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.48485441 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.21671655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55853713 PAW double counting = 60677.89476237 -59055.89950113 entropy T*S EENTRO = -0.00165423 eigenvalues EBANDS = -2455.24144422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38269653 eV energy without entropy = -414.38104231 energy(sigma->0) = -414.38214512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5546 total energy-change (2. order) :-0.1123372E-03 (-0.2292828E-06) number of electron 674.0000009 magnetization -0.0052259 augmentation part 200.0814917 magnetization -0.0046776 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.267667 electrons x Angstroem Tr[quadrupol] -14396.886556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002096 eV added-field ion interaction -21.417736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23534E-02 rms(broyden)= 0.23531E-02 rms(prec ) = 0.34679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 10.7011 4.4005 2.6549 2.6549 1.6810 1.6810 1.7860 1.4406 1.4406 1.4894 1.0008 1.0008 0.8777 0.8777 0.8142 0.8142 0.6447 0.6447 0.5953 0.5329 0.5329 0.0644 0.4435 0.4435 0.1128 0.3809 0.3531 0.1684 0.1717 0.1841 0.3300 0.2008 0.2576 0.2576 0.3029 0.2934 0.2934 0.2267 0.2733 0.2426 0.2497 0.2497 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.23247189 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.47433897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55877188 PAW double counting = 60677.79563871 -59055.80052268 entropy T*S EENTRO = -0.00165419 eigenvalues EBANDS = -2455.73164119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38280887 eV energy without entropy = -414.38115468 energy(sigma->0) = -414.38225747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6188 total energy-change (2. order) :-0.1038943E-03 (-0.3468013E-06) number of electron 674.0000009 magnetization -0.0033674 augmentation part 200.0817622 magnetization -0.0022378 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.266523 electrons x Angstroem Tr[quadrupol] -14397.462305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002078 eV added-field ion interaction -10.193351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41653E-03 rms(broyden)= 0.41463E-03 rms(prec ) = 0.46503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 10.6873 4.4312 2.8146 2.8146 1.6727 1.6727 1.8042 1.8042 1.3989 1.3989 1.0277 1.0277 0.9085 0.9085 0.8631 0.8631 0.6659 0.6659 0.5777 0.5568 0.4976 0.4976 0.0945 0.0945 0.4350 0.4350 0.3690 0.1684 0.1716 0.1767 0.3430 0.2008 0.2488 0.2488 0.3126 0.3126 0.2269 0.2862 0.2862 0.2641 0.2641 0.2425 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45687418 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.62858278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55865746 PAW double counting = 60677.78614895 -59055.79101549 entropy T*S EENTRO = -0.00164280 eigenvalues EBANDS = -2466.80181796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38291276 eV energy without entropy = -414.38126996 energy(sigma->0) = -414.38236516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4474 total energy-change (2. order) :-0.1445965E-03 (-0.1552100E-06) number of electron 674.0000009 magnetization -0.0015937 augmentation part 200.0818247 magnetization -0.0009583 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.266842 electrons x Angstroem Tr[quadrupol] -14397.711821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002083 eV added-field ion interaction -5.428625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36934E-03 rms(broyden)= 0.36800E-03 rms(prec ) = 0.45289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 10.3766 4.7886 3.6650 2.7587 2.2467 1.7158 1.3408 1.1690 1.1690 0.9787 0.9787 0.8923 0.8923 0.7801 0.6983 0.6022 0.6022 0.5050 0.5050 0.5401 0.0529 0.4255 0.1185 0.3783 0.3783 0.3486 0.1676 0.1722 0.1768 0.2112 0.2112 0.3229 0.3110 0.2979 0.2761 0.2678 0.2402 0.2443 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22159532 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.72600773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55847185 PAW double counting = 60677.83214676 -59055.83693495 entropy T*S EENTRO = -0.00164102 eigenvalues EBANDS = -2471.46915328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38305736 eV energy without entropy = -414.38141634 energy(sigma->0) = -414.38251036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4691 total energy-change (2. order) :-0.1320236E-03 (-0.1802218E-06) number of electron 674.0000009 magnetization -0.0004163 augmentation part 200.0818416 magnetization -0.0003139 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.267517 electrons x Angstroem Tr[quadrupol] -14397.797380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002094 eV added-field ion interaction -3.846022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76130E-03 rms(broyden)= 0.76065E-03 rms(prec ) = 0.10936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 10.4777 5.0690 3.6620 2.9429 2.1235 2.1235 1.2433 1.2433 1.0969 1.0969 0.8913 0.8913 0.8524 0.8524 0.6166 0.6166 0.7174 0.0274 0.5718 0.5718 0.5298 0.4523 0.1316 0.3980 0.3846 0.3846 0.1676 0.1723 0.1767 0.2151 0.2151 0.3533 0.3202 0.3115 0.2955 0.2778 0.2684 0.2404 0.2443 0.2487 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80418831 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.78544248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55830645 PAW double counting = 60677.87067117 -59055.87520022 entropy T*S EENTRO = -0.00164317 eigenvalues EBANDS = -2472.99253513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38318938 eV energy without entropy = -414.38154622 energy(sigma->0) = -414.38264166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3573 total energy-change (2. order) :-0.7299294E-04 (-0.8660608E-07) number of electron 674.0000009 magnetization -0.0007763 augmentation part 200.0817971 magnetization -0.0008594 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.267911 electrons x Angstroem Tr[quadrupol] -14397.841170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002100 eV added-field ion interaction -3.052334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67574E-03 rms(broyden)= 0.67504E-03 rms(prec ) = 0.98414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 10.5402 5.2330 3.7860 3.1820 2.1506 2.1506 1.2930 1.2930 1.2434 1.2434 0.8936 0.8936 0.7942 0.7942 0.7045 0.7045 0.6750 0.6750 0.0300 0.4954 0.4954 0.5423 0.4529 0.3985 0.3918 0.3918 0.1307 0.3537 0.1676 0.1722 0.1760 0.2149 0.2149 0.3191 0.3108 0.2842 0.2734 0.2667 0.2399 0.2443 0.2487 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59786944 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.83308116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55822533 PAW double counting = 60677.90929400 -59055.91404203 entropy T*S EENTRO = -0.00164498 eigenvalues EBANDS = -2473.73834868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38326238 eV energy without entropy = -414.38161740 energy(sigma->0) = -414.38271405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3461 total energy-change (2. order) :-0.4232467E-04 (-0.6948687E-07) number of electron 674.0000009 magnetization -0.0011477 augmentation part 200.0817997 magnetization -0.0010418 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.268315 electrons x Angstroem Tr[quadrupol] -14397.804635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002106 eV added-field ion interaction -3.857493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53078E-03 rms(broyden)= 0.52988E-03 rms(prec ) = 0.76799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 10.5297 5.4831 3.9667 3.3100 2.2268 2.2268 1.3427 1.3427 1.1410 1.1410 0.8880 0.8880 0.8727 0.7990 0.7990 0.6699 0.6699 0.7223 0.0326 0.5016 0.5016 0.5703 0.5452 0.1302 0.3911 0.3911 0.3968 0.1676 0.1720 0.1753 0.2154 0.2154 0.3571 0.3377 0.3172 0.3127 0.2827 0.2724 0.2637 0.2496 0.2471 0.2437 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79270416 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.88922239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55822231 PAW double counting = 60677.90418789 -59055.90904630 entropy T*S EENTRO = -0.00164457 eigenvalues EBANDS = -2472.87697149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38330470 eV energy without entropy = -414.38166013 energy(sigma->0) = -414.38275651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3078 total energy-change (2. order) :-0.3205598E-04 (-0.3709615E-07) number of electron 674.0000009 magnetization -0.0017391 augmentation part 200.0818189 magnetization -0.0015311 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.268596 electrons x Angstroem Tr[quadrupol] -14397.767486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002111 eV added-field ion interaction -4.662919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38455E-03 rms(broyden)= 0.38332E-03 rms(prec ) = 0.56209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 10.5321 5.5086 4.0070 3.3319 2.3247 2.3247 1.2893 1.2893 1.1244 1.1244 0.9589 0.9589 0.9284 0.8098 0.8098 0.6807 0.6807 0.7232 0.0321 0.5127 0.5127 0.5597 0.5597 0.5446 0.1314 0.3894 0.3894 0.3987 0.3574 0.1675 0.1711 0.1756 0.2155 0.2155 0.3183 0.3157 0.3019 0.2784 0.2683 0.2644 0.2496 0.2444 0.2444 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98727398 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.93571497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55826368 PAW double counting = 60677.89682428 -59055.90156789 entropy T*S EENTRO = -0.00164330 eigenvalues EBANDS = -2472.02523822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38333676 eV energy without entropy = -414.38169346 energy(sigma->0) = -414.38278899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2801 total energy-change (2. order) :-0.2265085E-04 (-0.2374436E-07) number of electron 674.0000009 magnetization -0.0013727 augmentation part 200.0818405 magnetization -0.0010480 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.268710 electrons x Angstroem Tr[quadrupol] -14397.728299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002112 eV added-field ion interaction -5.466625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26273E-03 rms(broyden)= 0.26092E-03 rms(prec ) = 0.38505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 8.9415 4.6909 3.5193 2.0502 2.0502 1.3178 1.3178 1.3240 1.3240 1.1865 1.1865 0.7672 0.7672 0.7501 0.7501 0.0157 0.6661 0.5775 0.5775 0.5893 0.5538 0.1426 0.4171 0.3927 0.3927 0.1666 0.1744 0.1744 0.3457 0.3457 0.3128 0.3128 0.2767 0.2739 0.2624 0.2541 0.2393 0.2393 0.2471 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18356609 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.94583753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55825874 PAW double counting = 60677.89576101 -59055.90036669 entropy T*S EENTRO = -0.00164273 eigenvalues EBANDS = -2471.21156398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38335941 eV energy without entropy = -414.38171668 energy(sigma->0) = -414.38281183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3555 total energy-change (2. order) :-0.2619055E-04 (-0.5856690E-07) number of electron 674.0000009 magnetization -0.0012010 augmentation part 200.0818695 magnetization -0.0009775 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.268767 electrons x Angstroem Tr[quadrupol] -14397.689402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002113 eV added-field ion interaction -6.269692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16429E-03 rms(broyden)= 0.16134E-03 rms(prec ) = 0.21942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 9.4413 4.6729 3.5046 2.1300 2.1300 1.4333 1.3103 1.3103 1.2291 1.2291 1.1467 0.7887 0.7887 0.7587 0.7587 0.6685 0.5760 0.5760 0.0151 0.5814 0.5814 0.1421 0.4466 0.1662 0.1744 0.1744 0.3929 0.3929 0.3552 0.3453 0.3453 0.3115 0.3115 0.2244 0.2775 0.2726 0.2590 0.2384 0.2462 0.2462 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38049850 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.95108130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55821154 PAW double counting = 60677.89218522 -59055.89665213 entropy T*S EENTRO = -0.00164107 eigenvalues EBANDS = -2470.40337204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38338560 eV energy without entropy = -414.38174453 energy(sigma->0) = -414.38283858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2716 total energy-change (2. order) :-0.7721181E-05 (-0.2103775E-07) number of electron 674.0000009 magnetization -0.0012010 augmentation part 200.0818695 magnetization -0.0009775 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.268850 electrons x Angstroem Tr[quadrupol] -14397.648886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002115 eV added-field ion interaction -7.073759 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57643015 Ewald energy TEWEN = 353146.08783237 -Hartree energ DENC = -403113.95378309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.55821207 PAW double counting = 60677.89295711 -59055.89743244 entropy T*S EENTRO = -0.00164159 eigenvalues EBANDS = -2469.59660122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38339332 eV energy without entropy = -414.38175173 energy(sigma->0) = -414.38284612 -------------------------------------------------------------------------------------------------------- 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 -73.7908 2 -73.7796 3 -73.7850 4 -73.7919 5 -73.7907 6 -73.7924 7 -73.7894 8 -73.7932 9 -73.7966 10 -73.7801 11 -73.7892 12 -73.7773 13 -73.7930 14 -73.7863 15 -73.7954 16 -73.7855 17 -74.3026 18 -74.3156 19 -74.2994 20 -74.3037 21 -74.2992 22 -74.3125 23 -74.2997 24 -74.3226 25 -74.3077 26 -74.3020 27 -74.3062 28 -74.3006 29 -74.3145 30 -74.3086 31 -74.3082 32 -74.3157 33 -74.3259 34 -74.3001 35 -74.3318 36 -74.3072 37 -74.2980 38 -74.2921 39 -74.3035 40 -74.3040 41 -74.3067 42 -74.3051 43 -74.3089 44 -74.3051 45 -74.2944 46 -74.3048 47 -74.3294 48 -74.2950 49 -73.8117 50 -73.7684 51 -73.8219 52 -73.7854 53 -73.8384 54 -73.7641 55 -73.8034 56 -73.7926 57 -73.7866 58 -73.7872 59 -73.7859 60 -73.7947 61 -73.8001 62 -73.8449 63 -73.7736 64 -73.7889 65 -37.7090 66 -38.1453 67 -38.9651 68 -39.6384 69 -75.4798 70 -76.0404 71 -76.6746 72 -76.8475 73 -95.1300 E-fermi : -0.1387 XC(G=0): -5.1478 alpha+bet : -5.3943 Fermi energy: -0.1387153397 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3209 1.00000 2 -20.4655 1.00000 3 -20.2918 1.00000 4 -18.5418 1.00000 5 -11.6152 1.00000 6 -9.7375 1.00000 7 -8.3889 1.00000 8 -8.2294 1.00000 9 -7.9837 1.00000 10 -7.8994 1.00000 11 -7.8979 1.00000 12 -7.8947 1.00000 13 -7.8937 1.00000 14 -7.8893 1.00000 15 -7.8515 1.00000 16 -7.2986 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1.00000 121 -4.1295 1.00000 122 -4.1281 1.00000 123 -4.1166 1.00000 124 -4.1143 1.00000 125 -4.1108 1.00000 126 -4.1080 1.00000 127 -4.0909 1.00000 128 -4.0414 1.00000 129 -4.0407 1.00000 130 -4.0343 1.00000 131 -3.9983 1.00000 132 -3.9778 1.00000 133 -3.9732 1.00000 134 -3.9678 1.00000 135 -3.9661 1.00000 136 -3.9571 1.00000 137 -3.9550 1.00000 138 -3.8560 1.00000 139 -3.8263 1.00000 140 -3.8234 1.00000 141 -3.8219 1.00000 142 -3.8173 1.00000 143 -3.8075 1.00000 144 -3.8055 1.00000 145 -3.8025 1.00000 146 -3.8020 1.00000 147 -3.7647 1.00000 148 -3.6910 1.00000 149 -3.6895 1.00000 150 -3.5975 1.00000 151 -3.5927 1.00000 152 -3.5911 1.00000 153 -3.5845 1.00000 154 -3.5815 1.00000 155 -3.5788 1.00000 156 -3.5052 1.00000 157 -3.4978 1.00000 158 -3.4885 1.00000 159 -3.4619 1.00000 160 -3.3476 1.00000 161 -3.3375 1.00000 162 -3.3361 1.00000 163 -3.3338 1.00000 164 -3.3268 1.00000 165 -3.3236 1.00000 166 -3.3019 1.00000 167 -3.2345 1.00000 168 -3.2299 1.00000 169 -3.2288 1.00000 170 -3.2232 1.00000 171 -3.2137 1.00000 172 -3.2118 1.00000 173 -3.1991 1.00000 174 -3.1684 1.00000 175 -3.1617 1.00000 176 -3.1570 1.00000 177 -3.1527 1.00000 178 -3.1476 1.00000 179 -3.1436 1.00000 180 -3.1384 1.00000 181 -3.1367 1.00000 182 -3.1354 1.00000 183 -3.1299 1.00000 184 -3.1267 1.00000 185 -3.1252 1.00000 186 -3.1238 1.00000 187 -3.1208 1.00000 188 -3.1185 1.00000 189 -3.1145 1.00000 190 -3.1122 1.00000 191 -3.1062 1.00000 192 -3.1046 1.00000 193 -3.0942 1.00000 194 -3.0565 1.00000 195 -3.0062 1.00000 196 -2.9974 1.00000 197 -2.9940 1.00000 198 -2.9914 1.00000 199 -2.9862 1.00000 200 -2.9739 1.00000 201 -2.9443 1.00000 202 -2.9353 1.00000 203 -2.9245 1.00000 204 -2.9199 1.00000 205 -2.9171 1.00000 206 -2.8766 1.00000 207 -2.8656 1.00000 208 -2.8480 1.00000 209 -2.8444 1.00000 210 -2.8325 1.00000 211 -2.8163 1.00000 212 -2.8079 1.00000 213 -2.8032 1.00000 214 -2.7957 1.00000 215 -2.7107 1.00000 216 -2.6493 1.00000 217 -2.4473 1.00000 218 -2.4374 1.00000 219 -2.4339 1.00000 220 -2.4262 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.147E+02 -.132E-03 -.354E-04 -.165E-02 ----------------------------------------------------------------------------------------------- -.502E+02 -.160E+02 0.327E+00 -.398E-12 0.142E-13 0.148E-10 0.502E+02 0.160E+02 -.617E+00 0.677E-04 -.286E-03 0.294E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00189 6.36658 0.02000 0.003003 -0.003652 -0.004972 9.61852 8.76687 0.01505 0.004181 -0.002869 0.007411 8.23282 6.36725 0.02050 -0.001143 -0.003666 -0.023186 6.84468 8.76746 0.02605 -0.000304 -0.001372 -0.009634 12.38682 3.96490 0.02128 0.005636 -0.002388 -0.005024 11.00404 1.56256 0.03024 0.001368 -0.001052 -0.002590 9.61829 3.96479 0.02320 -0.001284 -0.003202 -0.015277 2.68940 1.56521 0.02151 -0.002767 0.004278 0.001405 15.15970 8.76671 0.03006 0.003148 -0.002476 -0.000812 13.77168 6.36778 0.01661 0.004131 -0.002047 -0.004330 12.38717 8.76600 0.02179 0.003065 -0.000703 0.005346 5.45872 6.36709 0.01635 0.002285 -0.005716 -0.012426 8.23097 1.56215 0.02646 0.001986 0.000892 -0.003715 6.84708 3.96352 0.02018 -0.002395 0.000719 -0.005796 5.45992 1.56340 0.02645 0.002444 -0.001660 -0.004500 4.07323 3.96385 0.01810 0.003783 0.000965 -0.014950 12.38789 7.16170 2.31777 0.002618 -0.002595 -0.002918 11.00447 4.75813 2.31778 -0.000389 0.000267 -0.015820 9.61924 7.16457 2.31414 -0.002107 -0.000178 -0.006986 13.77366 4.76049 2.30770 0.009601 0.003079 0.005406 11.00412 9.56093 2.32285 -0.000366 -0.000335 0.004133 4.07901 2.36237 2.32249 -0.005032 -0.000626 -0.019201 8.23572 9.56639 2.31434 -0.001923 0.001823 -0.004656 12.39411 2.35792 2.32198 0.002829 0.009252 0.004290 8.23315 4.75995 2.31125 -0.004456 0.007061 -0.010897 6.84373 7.16180 2.31183 0.003922 0.000438 -0.003036 5.45952 4.75855 2.30659 -0.004905 0.009961 0.000375 15.15990 7.15974 2.31558 0.004886 -0.004063 -0.001183 9.61963 2.35564 2.32088 -0.002239 0.004585 -0.004359 13.77303 9.56096 2.32626 0.005851 0.000963 -0.004390 6.84613 2.35945 2.32237 -0.000582 -0.001622 -0.007568 16.54740 9.55655 2.33314 0.002521 -0.003567 -0.000299 5.46315 3.15413 4.57769 -0.015672 -0.000615 -0.032823 4.06893 5.55325 4.55328 0.009608 0.007655 -0.003126 2.68497 3.15295 4.57529 0.018346 0.008756 0.012771 12.38466 5.55122 4.56992 0.001975 0.004423 -0.012176 6.84576 0.75612 4.58746 0.006264 0.008126 -0.010749 11.00247 7.95751 4.58181 0.002914 0.004868 -0.016717 4.07391 0.75978 4.58335 -0.001804 -0.003567 -0.013868 13.77458 7.96307 4.57651 -0.003244 -0.006962 -0.003526 9.62386 5.55409 4.56472 -0.004488 0.000472 -0.019901 8.24239 3.15064 4.56863 -0.015367 0.015118 0.011295 6.84742 5.55794 4.55235 -0.002690 -0.011203 0.001466 11.00835 3.14447 4.57780 -0.014339 0.023344 -0.002645 8.23100 7.97451 4.56059 0.007936 -0.013021 -0.007771 1.30157 0.75647 4.58753 0.001702 -0.002087 -0.019025 5.45979 7.95465 4.58712 0.001537 -0.009568 -0.009186 9.61987 0.75278 4.59051 -0.007903 0.006636 -0.009904 6.84695 3.93990 6.83696 0.009482 0.026761 0.071658 5.45441 1.54250 6.88753 0.018111 0.024869 -0.020007 4.04928 3.94434 6.84660 0.054636 0.012208 0.001051 8.23196 1.54686 6.88702 0.000371 0.023245 0.000201 5.45727 6.35476 6.84178 -0.015464 -0.016435 -0.002761 15.15470 8.75506 6.89217 0.002957 0.001686 -0.010741 13.75582 6.36051 6.84230 -0.004712 0.008559 -0.002231 12.38550 8.75515 6.88762 0.000875 0.010757 -0.012681 2.68033 1.54664 6.88758 0.005623 -0.000233 -0.017354 12.38057 3.95048 6.87934 -0.009898 0.005205 -0.020222 11.00066 1.54849 6.89432 -0.008447 0.012296 -0.027138 9.63073 3.94873 6.86620 -0.047379 -0.013799 0.004896 9.61822 8.76013 6.88253 -0.005405 -0.007103 -0.027148 8.24914 6.37809 6.81763 -0.038211 -0.067367 0.084030 6.84735 8.75975 6.88638 -0.000204 -0.008150 -0.030228 11.00387 6.35646 6.88078 0.000871 -0.004168 -0.043017 8.29193 3.72500 9.41665 -1.261110 3.071734 1.124208 8.16011 5.41847 8.68683 -0.854912 -0.542855 1.813073 5.56301 4.83494 9.56020 -0.756603 0.646406 -0.250077 4.70970 6.17838 9.53428 -0.031749 -0.858334 -0.163653 7.70867 4.92488 9.54155 1.754620 -0.713207 -4.394695 4.68411 5.22599 9.24458 0.785961 0.421362 0.421728 8.73389 3.40732 10.79753 -2.301358 -0.053636 2.648495 6.27972 4.72897 11.43044 2.636133 -1.950387 1.175588 7.72279 4.29171 11.68357 0.043672 -0.062284 -2.026927 ----------------------------------------------------------------------------------- total drift: -0.000152 -0.000132 0.004250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.1178249431 eV energy without entropy= -452.1161833539 energy(sigma->0) = -452.11727775 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.837 43 0.367 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.274 7.198 7.837 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.214 7.214 7.797 50 0.374 0.213 7.205 7.793 51 0.365 0.212 7.209 7.786 52 0.375 0.214 7.203 7.793 53 0.364 0.215 7.209 7.789 54 0.375 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.203 7.792 58 0.376 0.214 7.204 7.794 59 0.375 0.214 7.202 7.791 60 0.375 0.216 7.210 7.801 61 0.376 0.216 7.201 7.793 62 0.382 0.228 7.216 7.826 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.793 65 0.812 0.385 0.179 1.376 66 1.075 0.568 0.266 1.909 67 1.113 0.610 0.324 2.047 68 1.151 0.595 0.332 2.078 69 0.154 0.617 0.000 0.771 70 0.148 0.635 0.000 0.783 71 0.157 0.611 0.000 0.768 72 0.157 0.613 0.000 0.770 73 0.538 0.656 0.074 1.267 -------------------------------------------------- tot 28.99 20.90 462.02 511.91 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): 6516.676 User time (sec): 5342.310 System time (sec): 1174.365 Elapsed time (sec): 6522.546 Maximum memory used (kb): 219420. Average memory used (kb): N/A Minor page faults: 148893 Major page faults: 0 Voluntary context switches: 4093