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 2024.09.29 02:57:22 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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 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 0.000- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 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 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 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- 15 2.77 7 2.77 13 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- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 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 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.77 39 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 27 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 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 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 43 2.77 39 2.77 42 2.77 34 2.77 35 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.77 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 33 2.77 44 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 53 2.78 45 2.78 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 24 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 45 2.77 28 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 47 2.77 42 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.79 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.162 0.913 0.237- 57 2.76 62 2.76 53 2.76 59 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.538 0.407 0.319- 69 0.97 66 1.54 66 0.453 0.559 0.303- 69 0.99 65 1.54 62 2.24 49 2.72 67 0.250 0.504 0.327- 70 0.98 68 1.54 68 0.105 0.634 0.326- 70 0.98 67 1.54 53 2.77 69 0.442 0.483 0.316- 65 0.97 66 0.99 70 0.152 0.533 0.322- 68 0.98 67 0.98 71 0.597 0.384 0.383- 72 0.335 0.514 0.398- 73 0.475 0.406 0.409- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660953650 0.663105460 0.000611000 0.411154640 0.913042450 0.000461570 0.411089640 0.663131250 0.000491440 0.160868990 0.913164900 0.000678140 0.911036660 0.412910070 0.000653900 0.911306520 0.162745670 0.000953900 0.661225710 0.412878230 0.000627130 0.161189380 0.163167000 0.000794770 0.910934440 0.913048730 0.000829550 0.910678920 0.663176970 0.000489650 0.660990290 0.912896360 0.000695660 0.160858880 0.663114090 0.000378840 0.661198080 0.162635720 0.000825940 0.411247840 0.412773570 0.000526560 0.411144860 0.162848700 0.000948330 0.161104450 0.412816360 0.000619230 0.744579980 0.745941930 0.079767070 0.745021770 0.495719910 0.079592050 0.494665340 0.746317540 0.079530670 0.994704970 0.495951160 0.079511990 0.494786650 0.995886300 0.079925410 0.245156590 0.246471710 0.080157130 0.244694200 0.996678380 0.079555190 0.995359940 0.246008090 0.079956380 0.494866710 0.495855180 0.079307610 0.244462480 0.746128630 0.079305120 0.244763160 0.495826270 0.079345650 0.994562030 0.745833860 0.079526570 0.745004250 0.245602900 0.079750020 0.744501730 0.995931740 0.079979110 0.494669460 0.245993890 0.079898840 0.994818340 0.995820400 0.080074650 0.328637740 0.329262630 0.157832860 0.077947010 0.578841330 0.156736170 0.078622370 0.328972860 0.157804660 0.828168490 0.578491410 0.157275870 0.578051650 0.079060000 0.157860930 0.578040680 0.829216830 0.157610230 0.328016320 0.079521490 0.157779460 0.827893390 0.829617730 0.157426510 0.578957540 0.578913290 0.156821290 0.579062510 0.328580290 0.157038570 0.328536360 0.579296360 0.156386090 0.829588810 0.327809010 0.157286030 0.327023840 0.831198360 0.156681060 0.078187440 0.079394730 0.157802760 0.077917500 0.829563150 0.157307440 0.828392730 0.078964790 0.157824480 0.411704180 0.411993970 0.235348750 0.411668050 0.161209090 0.237128930 0.159550750 0.412740540 0.236307060 0.662005450 0.161719730 0.236801330 0.160957850 0.663916460 0.234604700 0.911136180 0.912449100 0.237021700 0.909701320 0.663246370 0.235608900 0.661300040 0.912411620 0.237000770 0.161377260 0.161785900 0.237116720 0.911170430 0.412093760 0.236718090 0.911705120 0.161842170 0.237113520 0.663823740 0.411901220 0.235380740 0.411367400 0.912969940 0.236756340 0.411980770 0.665621420 0.234294570 0.161512090 0.912909670 0.236735780 0.661634060 0.662590890 0.236653440 0.538066790 0.407467290 0.319387890 0.452683100 0.558845950 0.302508210 0.250399920 0.503585940 0.326779080 0.104705410 0.634410820 0.325521710 0.442098010 0.482546190 0.316165550 0.152144180 0.533482910 0.321868850 0.597240040 0.383878430 0.382622680 0.334933080 0.514400710 0.397829600 0.474653980 0.406171650 0.409263020 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66095365 0.66310546 0.00061100 0.41115464 0.91304245 0.00046157 0.41108964 0.66313125 0.00049144 0.16086899 0.91316490 0.00067814 0.91103666 0.41291007 0.00065390 0.91130652 0.16274567 0.00095390 0.66122571 0.41287823 0.00062713 0.16118938 0.16316700 0.00079477 0.91093444 0.91304873 0.00082955 0.91067892 0.66317697 0.00048965 0.66099029 0.91289636 0.00069566 0.16085888 0.66311409 0.00037884 0.66119808 0.16263572 0.00082594 0.41124784 0.41277357 0.00052656 0.41114486 0.16284870 0.00094833 0.16110445 0.41281636 0.00061923 0.74457998 0.74594193 0.07976707 0.74502177 0.49571991 0.07959205 0.49466534 0.74631754 0.07953067 0.99470497 0.49595116 0.07951199 0.49478665 0.99588630 0.07992541 0.24515659 0.24647171 0.08015713 0.24469420 0.99667838 0.07955519 0.99535994 0.24600809 0.07995638 0.49486671 0.49585518 0.07930761 0.24446248 0.74612863 0.07930512 0.24476316 0.49582627 0.07934565 0.99456203 0.74583386 0.07952657 0.74500425 0.24560290 0.07975002 0.74450173 0.99593174 0.07997911 0.49466946 0.24599389 0.07989884 0.99481834 0.99582040 0.08007465 0.32863774 0.32926263 0.15783286 0.07794701 0.57884133 0.15673617 0.07862237 0.32897286 0.15780466 0.82816849 0.57849141 0.15727587 0.57805165 0.07906000 0.15786093 0.57804068 0.82921683 0.15761023 0.32801632 0.07952149 0.15777946 0.82789339 0.82961773 0.15742651 0.57895754 0.57891329 0.15682129 0.57906251 0.32858029 0.15703857 0.32853636 0.57929636 0.15638609 0.82958881 0.32780901 0.15728603 0.32702384 0.83119836 0.15668106 0.07818744 0.07939473 0.15780276 0.07791750 0.82956315 0.15730744 0.82839273 0.07896479 0.15782448 0.41170418 0.41199397 0.23534875 0.41166805 0.16120909 0.23712893 0.15955075 0.41274054 0.23630706 0.66200545 0.16171973 0.23680133 0.16095785 0.66391646 0.23460470 0.91113618 0.91244910 0.23702170 0.90970132 0.66324637 0.23560890 0.66130004 0.91241162 0.23700077 0.16137726 0.16178590 0.23711672 0.91117043 0.41209376 0.23671809 0.91170512 0.16184217 0.23711352 0.66382374 0.41190122 0.23538074 0.41136740 0.91296994 0.23675634 0.41198077 0.66562142 0.23429457 0.16151209 0.91290967 0.23673578 0.66163406 0.66259089 0.23665344 0.53806679 0.40746729 0.31938789 0.45268310 0.55884595 0.30250821 0.25039992 0.50358594 0.32677908 0.10470541 0.63441082 0.32552171 0.44209801 0.48254619 0.31616555 0.15214418 0.53348291 0.32186885 0.59724004 0.38387843 0.38262268 0.33493308 0.51440071 0.39782960 0.47465398 0.40617165 0.40926302 position of ions in cartesian coordinates (Angst): 11.00381799 6.36683128 0.01775102 9.61983459 8.76661041 0.01340972 8.23374387 6.36707890 0.01427752 6.84562162 8.76778612 0.01970160 12.38951765 3.96457111 0.01899737 11.00573588 1.56260849 0.02771310 9.61971233 3.96426540 0.01821964 2.69159840 1.56665391 0.02308999 15.16087766 8.76667071 0.02410043 13.77289329 6.36751788 0.01422551 12.38892741 8.76520772 0.02021060 5.45936554 6.36691414 0.01100622 8.23219932 1.56155280 0.02399555 6.84765271 3.96326050 0.01529784 5.46106513 1.56359774 0.02755127 4.07457536 3.96367135 0.01799012 12.39017445 7.16218867 2.31742575 11.00797945 4.75967281 2.31234100 9.62147821 7.16579510 2.31055776 13.77747384 4.76189316 2.31001506 11.00629494 9.56203866 2.32202591 4.08432983 2.36650712 2.32875794 8.23793601 9.56964384 2.31127013 12.39918868 2.36205566 2.32292567 8.23528538 4.76097161 2.30407733 6.84645712 7.16398127 2.30400499 5.46225228 4.76069403 2.30518249 15.16110116 7.16115103 2.31043865 9.62127424 2.35816521 2.31693041 13.77511275 9.56247495 2.32358603 6.84800509 2.36191931 2.32125399 16.54973056 9.56140592 2.32636169 5.46882419 3.16142716 4.58542522 4.07296822 5.55776616 4.55356373 2.69532267 3.15864492 4.58460594 12.38865837 5.55440639 4.56924332 6.84706547 0.75909748 4.58624072 11.00540021 7.96175566 4.57895728 4.07750722 0.76352849 4.58387382 13.77771439 7.96560492 4.57361977 9.62802036 5.55845708 4.55603667 8.24147585 3.15487565 4.56234918 6.85374951 5.56213514 4.54339306 11.01476013 3.14747017 4.56953849 8.23338633 7.98078139 4.55196265 1.30697693 0.76231140 4.58455074 5.46250475 7.96508086 4.57016050 9.62204399 0.75818331 4.58518176 6.84839043 3.95577514 6.83744876 5.45777659 1.54785496 6.88916729 4.05692935 3.96294336 6.86528998 8.23607281 1.55275789 6.87964972 5.46491070 6.37461812 6.81583232 15.15979031 8.76091334 6.88605200 13.76243946 6.36818423 6.84500675 12.38967445 8.76055347 6.88544393 2.68602535 1.55339322 6.88881256 12.38647557 3.95673328 6.87723139 11.00514661 1.55393350 6.88871959 9.64310042 3.95488460 6.83837815 9.62179148 8.76591420 6.87834265 8.25742787 6.39098836 6.80682229 6.85133675 8.76533552 6.87774533 11.00850914 6.36189061 6.87535315 8.22426652 3.91231206 9.27898845 8.11678609 5.36577979 8.78859304 5.56776180 4.83519878 9.49372035 4.67768255 6.09131864 9.45719072 7.57646641 4.63318486 9.18537170 4.64414266 5.12225563 9.35106632 8.74955073 3.68582276 11.11611160 6.56492356 4.93903719 11.55790930 7.51403278 3.89987192 11.89007773 -------------------------------------------------------------------------------------------------------- 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 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224034E+04 (-0.2538382E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.392860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741353 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403238.55550001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61115158 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00072614 eigenvalues EBANDS = 2467.75648556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.03393499 eV energy without entropy = 4224.03320885 energy(sigma->0) = 4224.03369294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327917E+04 (-0.3927013E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.392860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741353 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403238.55550001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61115158 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00616569 eigenvalues EBANDS = -1860.15369826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.88314066 eV energy without entropy = -103.87697497 energy(sigma->0) = -103.88108543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3232583E+03 (-0.3018844E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.392860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741353 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403238.55550001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61115158 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01013776 eigenvalues EBANDS = -2183.42832928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14146822 eV energy without entropy = -427.15160598 energy(sigma->0) = -427.14484748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.8509838E+01 (-0.8408962E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.392860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741353 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403238.55550001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61115158 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01129408 eigenvalues EBANDS = -2191.93932322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.65130584 eV energy without entropy = -435.66259992 energy(sigma->0) = -435.65507054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2987345E+00 (-0.2979625E+00) number of electron 674.0000009 magnetization 69.8724446 augmentation part 188.3348205 magnetization 53.6237090 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.392860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99261E+01 rms(broyden)= 0.99257E+01 rms(prec ) = 0.10003E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741353 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403238.55550001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61115158 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01131902 eigenvalues EBANDS = -2192.23808267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.95004035 eV energy without entropy = -435.96135937 energy(sigma->0) = -435.95381336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4647070E+02 (-0.1116336E+02) number of electron 674.0000009 magnetization 67.2362086 augmentation part 199.3917259 magnetization 50.5063888 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.840096 electrons x Angstroem Tr[quadrupol] -14395.288676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020647 eV added-field ion interaction 9.571064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73312E+01 rms(broyden)= 0.73306E+01 rms(prec ) = 0.78874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.20269874 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402400.03439834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07325692 PAW double counting = 52052.23509251 -50344.19841948 entropy T*S EENTRO = 0.00910058 eigenvalues EBANDS = -2908.47840610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.47934069 eV energy without entropy = -389.48844126 energy(sigma->0) = -389.48237421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.4228857E+03 (-0.4461296E+02) number of electron 674.0000008 magnetization 65.7530571 augmentation part 181.2041719 magnetization 46.2552648 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.564312 electrons x Angstroem Tr[quadrupol] -14401.458846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.260597 eV added-field ion interaction -348.981102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15071E+02 rms(broyden)= 0.15071E+02 rms(prec ) = 0.20400E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5930 1.0437 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1003.41058243 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403201.32177191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67117878 PAW double counting = 55828.38473533 -54152.06376504 entropy T*S EENTRO = 0.01306524 eigenvalues EBANDS = -2131.17084496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.36508564 eV energy without entropy = -812.37815088 energy(sigma->0) = -812.36944072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.3163216E+03 (-0.1139050E+02) number of electron 674.0000009 magnetization 62.8769559 augmentation part 195.7289186 magnetization 50.8084527 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.217529 electrons x Angstroem Tr[quadrupol] -14410.162165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143859 eV added-field ion interaction 98.042647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91219E+01 rms(broyden)= 0.91216E+01 rms(prec ) = 0.10239E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6183 1.3765 0.3206 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.55106912 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402946.35248649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41068995 PAW double counting = 57736.94306869 -56084.84885398 entropy T*S EENTRO = -0.00808302 eigenvalues EBANDS = -2493.45058192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.04344316 eV energy without entropy = -496.03536014 energy(sigma->0) = -496.04074882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.7424243E+02 (-0.6574147E+01) number of electron 674.0000009 magnetization 60.0823809 augmentation part 199.8314565 magnetization 50.2360318 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.445749 electrons x Angstroem Tr[quadrupol] -14387.787243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005813 eV added-field ion interaction -15.717868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59458E+01 rms(broyden)= 0.59455E+01 rms(prec ) = 0.80721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.6896 0.6784 0.3663 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.92860100 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402320.14049688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92926988 PAW double counting = 60556.36309840 -58934.86927197 entropy T*S EENTRO = -0.01628252 eigenvalues EBANDS = -2905.70766116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.80100877 eV energy without entropy = -421.78472625 energy(sigma->0) = -421.79558126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.3957593E+02 (-0.3888904E+01) number of electron 674.0000009 magnetization 58.1438790 augmentation part 200.1352646 magnetization 43.2450230 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.198576 electrons x Angstroem Tr[quadrupol] -14415.142807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141410 eV added-field ion interaction -103.764376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37517E+01 rms(broyden)= 0.37516E+01 rms(prec ) = 0.53813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.8247 0.6272 0.6272 0.3499 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.74649530 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402982.81617557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.08402061 PAW double counting = 61110.39694684 -59482.56430253 entropy T*S EENTRO = -0.00655047 eigenvalues EBANDS = -2125.77724289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22507421 eV energy without entropy = -382.21852374 energy(sigma->0) = -382.22289072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.5123139E+01 (-0.2292370E+01) number of electron 674.0000009 magnetization 56.3131854 augmentation part 200.2383012 magnetization 40.1853161 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.542109 electrons x Angstroem Tr[quadrupol] -14428.017953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008597 eV added-field ion interaction -27.202925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45665E+01 rms(broyden)= 0.45659E+01 rms(prec ) = 0.58881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6836 2.1277 0.6835 0.4663 0.4663 0.1226 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.44075902 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403188.53167123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.63795956 PAW double counting = 61626.85036970 -60000.95659821 entropy T*S EENTRO = -0.01502124 eigenvalues EBANDS = -2000.48574557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.34821347 eV energy without entropy = -387.33319223 energy(sigma->0) = -387.34320639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10008 total energy-change (2. order) : 0.1061314E+02 (-0.6497521E+00) number of electron 674.0000010 magnetization 55.4821111 augmentation part 200.3170648 magnetization 39.5472310 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.068980 electrons x Angstroem Tr[quadrupol] -14422.976904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -3.255606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31160E+01 rms(broyden)= 0.31159E+01 rms(prec ) = 0.39988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6573 2.0305 0.5860 0.5860 0.5073 0.5073 0.1222 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39653630 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -403076.48561214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34505136 PAW double counting = 62370.02518483 -60752.79200884 entropy T*S EENTRO = 0.00168302 eigenvalues EBANDS = -2115.93764505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.73507604 eV energy without entropy = -376.73675906 energy(sigma->0) = -376.73563705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.3237755E+01 (-0.3715673E+00) number of electron 674.0000010 magnetization 54.7228990 augmentation part 201.1085419 magnetization 38.7819403 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.328426 electrons x Angstroem Tr[quadrupol] -14414.189892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003156 eV added-field ion interaction 15.500427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22285E+01 rms(broyden)= 0.22285E+01 rms(prec ) = 0.28758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 2.0496 0.6094 0.6094 0.5528 0.1223 0.4096 0.3707 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14955255 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402861.84492249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92597042 PAW double counting = 62081.02500214 -60462.76022297 entropy T*S EENTRO = -0.00090207 eigenvalues EBANDS = -2345.70353291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.49732085 eV energy without entropy = -373.49641878 energy(sigma->0) = -373.49702016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.8767791E-01 (-0.1592142E+00) number of electron 674.0000009 magnetization 53.1829868 augmentation part 201.1627852 magnetization 37.4781525 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.431137 electrons x Angstroem Tr[quadrupol] -14409.702638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005438 eV added-field ion interaction 17.775312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13785E+01 rms(broyden)= 0.13784E+01 rms(prec ) = 0.15760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6215 2.0914 0.7434 0.7434 0.5522 0.4335 0.4335 0.1223 0.2625 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.42215596 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402771.48363110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35955574 PAW double counting = 62108.20895490 -60490.32472121 entropy T*S EENTRO = -0.01661302 eigenvalues EBANDS = -2435.28707869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.40964293 eV energy without entropy = -373.39302991 energy(sigma->0) = -373.40410526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) :-0.4367859E+01 (-0.1163182E+00) number of electron 674.0000009 magnetization 51.1846950 augmentation part 201.1613809 magnetization 35.6271287 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.535836 electrons x Angstroem Tr[quadrupol] -14405.216830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008400 eV added-field ion interaction 17.295785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12553E+01 rms(broyden)= 0.12552E+01 rms(prec ) = 0.13708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 2.0613 0.7955 0.7955 0.6448 0.6448 0.4157 0.4157 0.1223 0.2479 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.93966708 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402702.66570304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58054772 PAW double counting = 62282.08689455 -60665.31187230 entropy T*S EENTRO = -0.00743767 eigenvalues EBANDS = -2503.11133316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.77750233 eV energy without entropy = -377.77006466 energy(sigma->0) = -377.77502311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.4585613E+01 (-0.1331166E+00) number of electron 674.0000009 magnetization 48.7679584 augmentation part 200.8360042 magnetization 33.2764733 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.476265 electrons x Angstroem Tr[quadrupol] -14405.525565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006636 eV added-field ion interaction 13.951958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11756E+01 rms(broyden)= 0.11756E+01 rms(prec ) = 0.13405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 1.9262 1.0811 1.0811 0.7550 0.7550 0.4281 0.4281 0.1223 0.3360 0.2655 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.59760363 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402735.09711111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.63535149 PAW double counting = 62300.85624675 -60682.31127410 entropy T*S EENTRO = -0.00788766 eigenvalues EBANDS = -2470.74777880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36311532 eV energy without entropy = -382.35522766 energy(sigma->0) = -382.36048610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.5026147E+01 (-0.2059678E+00) number of electron 674.0000009 magnetization 46.2535840 augmentation part 200.3832253 magnetization 31.3177475 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.325232 electrons x Angstroem Tr[quadrupol] -14407.761376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003094 eV added-field ion interaction 8.557143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89308E+00 rms(broyden)= 0.89305E+00 rms(prec ) = 0.94497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 1.7329 1.7329 1.0800 0.7235 0.7235 0.6377 0.3849 0.3849 0.1223 0.2696 0.2322 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20632989 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402808.19637705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.12833159 PAW double counting = 62210.67205111 -60589.23968370 entropy T*S EENTRO = -0.00446618 eigenvalues EBANDS = -2396.66718280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.38926265 eV energy without entropy = -387.38479647 energy(sigma->0) = -387.38777392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.3561609E+01 (-0.1070360E+00) number of electron 674.0000009 magnetization 44.1098767 augmentation part 200.2938932 magnetization 29.5994053 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.297664 electrons x Angstroem Tr[quadrupol] -14407.712352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002592 eV added-field ion interaction 14.048604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66000E+00 rms(broyden)= 0.65998E+00 rms(prec ) = 0.71773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6985 2.0504 1.6857 1.1408 0.7114 0.7114 0.7256 0.4233 0.4233 0.3936 0.1223 0.2521 0.2521 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.69829344 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402818.89127023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.72299884 PAW double counting = 62181.75997797 -60559.68790076 entropy T*S EENTRO = -0.00861920 eigenvalues EBANDS = -2393.25608607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.95087152 eV energy without entropy = -390.94225232 energy(sigma->0) = -390.94799845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.3046397E+01 (-0.7058303E-01) number of electron 674.0000009 magnetization 41.3317830 augmentation part 200.3734993 magnetization 27.6310434 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.314370 electrons x Angstroem Tr[quadrupol] -14406.523881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002891 eV added-field ion interaction 18.588883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83596E+00 rms(broyden)= 0.83595E+00 rms(prec ) = 0.10240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 2.1017 2.1017 0.9360 0.9360 0.7653 0.7653 0.5844 0.4134 0.4134 0.1223 0.2948 0.2653 0.2320 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.23827362 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402792.82965205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76974122 PAW double counting = 62169.77226721 -60548.21400701 entropy T*S EENTRO = -0.01320938 eigenvalues EBANDS = -2424.43241613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.99726803 eV energy without entropy = -393.98405865 energy(sigma->0) = -393.99286490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.3320218E+01 (-0.1013180E+00) number of electron 674.0000009 magnetization 39.2842492 augmentation part 200.4396632 magnetization 26.6670338 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.342542 electrons x Angstroem Tr[quadrupol] -14405.844644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003433 eV added-field ion interaction 19.232684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94885E+00 rms(broyden)= 0.94884E+00 rms(prec ) = 0.11850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.2215 2.2215 0.9846 0.9846 0.7763 0.7763 0.5530 0.3978 0.3978 0.3965 0.1223 0.2990 0.2459 0.2311 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.88153252 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402779.00627937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65436083 PAW double counting = 62080.11745461 -60458.39949060 entropy T*S EENTRO = -0.01357286 eigenvalues EBANDS = -2440.26322541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31748579 eV energy without entropy = -397.30391293 energy(sigma->0) = -397.31296150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.1794667E+01 (-0.5686359E-01) number of electron 674.0000009 magnetization 36.0434110 augmentation part 200.4156943 magnetization 24.1771300 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.325053 electrons x Angstroem Tr[quadrupol] -14406.233930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003091 eV added-field ion interaction 18.250750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87502E+00 rms(broyden)= 0.87502E+00 rms(prec ) = 0.10872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 2.4349 2.4349 1.2326 1.2326 0.7104 0.7104 0.6519 0.6519 0.4022 0.4022 0.1223 0.3253 0.2543 0.2456 0.1889 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.89994092 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402787.97025061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.49498540 PAW double counting = 62006.09187997 -60383.95908354 entropy T*S EENTRO = -0.01510217 eigenvalues EBANDS = -2431.36625728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.11215283 eV energy without entropy = -399.09705066 energy(sigma->0) = -399.10711877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) :-0.2626985E+01 (-0.9508201E-01) number of electron 674.0000009 magnetization 31.2957161 augmentation part 200.2993420 magnetization 20.6789802 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.240458 electrons x Angstroem Tr[quadrupol] -14407.597019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001692 eV added-field ion interaction 13.501013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75310E+00 rms(broyden)= 0.75309E+00 rms(prec ) = 0.91423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 3.6839 2.2684 1.4324 1.4324 0.7140 0.7140 0.6841 0.6841 0.4102 0.4102 0.4565 0.1223 0.3033 0.2600 0.2341 0.1897 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.15160322 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402820.23269736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.62268218 PAW double counting = 61927.92463514 -60305.31030106 entropy T*S EENTRO = -0.01784818 eigenvalues EBANDS = -2395.58894591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.73913748 eV energy without entropy = -401.72128930 energy(sigma->0) = -401.73318809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12497 total energy-change (2. order) :-0.3448691E+01 (-0.1342120E+00) number of electron 674.0000009 magnetization 29.5878697 augmentation part 200.1264441 magnetization 21.1155474 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.061421 electrons x Angstroem Tr[quadrupol] -14409.846518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 3.082097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69897E+00 rms(broyden)= 0.69896E+00 rms(prec ) = 0.81857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8213 3.9076 2.3383 1.4819 1.4819 0.7177 0.7177 0.6561 0.6561 0.5107 0.4081 0.4081 0.1223 0.3103 0.2603 0.2311 0.1989 0.1930 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73426767 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402869.02689853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99746449 PAW double counting = 61846.16432751 -60223.23683053 entropy T*S EENTRO = -0.02531603 eigenvalues EBANDS = -2337.50657777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.18782870 eV energy without entropy = -405.16251266 energy(sigma->0) = -405.17939002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.1073153E+01 (-0.1829219E-01) number of electron 674.0000009 magnetization 28.8276840 augmentation part 200.0769723 magnetization 21.0947743 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.024490 electrons x Angstroem Tr[quadrupol] -14410.827898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.082762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62234E+00 rms(broyden)= 0.62234E+00 rms(prec ) = 0.71513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 3.9585 2.3483 1.4940 1.4940 0.7177 0.7177 0.6523 0.6523 0.4830 0.4107 0.4107 0.1223 0.3070 0.2599 0.2331 0.1900 0.1943 0.2040 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56950153 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402886.82127347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09977932 PAW double counting = 61802.99251313 -60179.86229106 entropy T*S EENTRO = -0.02477663 eigenvalues EBANDS = -2315.92616892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26098162 eV energy without entropy = -406.23620499 energy(sigma->0) = -406.25272274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10495 total energy-change (2. order) :-0.5752274E+00 (-0.5030604E-02) number of electron 674.0000009 magnetization 27.0021926 augmentation part 200.0663736 magnetization 19.6201082 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.061202 electrons x Angstroem Tr[quadrupol] -14411.267512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.523299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59503E+00 rms(broyden)= 0.59503E+00 rms(prec ) = 0.67533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 4.0969 2.3358 1.5198 1.5198 0.7127 0.7127 0.6648 0.6648 0.4841 0.4841 0.4101 0.4101 0.4359 0.1223 0.3037 0.2594 0.2340 0.1979 0.1907 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12887323 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402893.77325692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60123418 PAW double counting = 61785.75724537 -60162.55884920 entropy T*S EENTRO = -0.02394023 eigenvalues EBANDS = -2307.67924991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.83620900 eV energy without entropy = -406.81226877 energy(sigma->0) = -406.82822892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.1100730E+01 (-0.1444800E-01) number of electron 674.0000009 magnetization 27.0558105 augmentation part 199.9628984 magnetization 20.3938703 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.143226 electrons x Angstroem Tr[quadrupol] -14412.273635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction -5.905039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59394E+00 rms(broyden)= 0.59390E+00 rms(prec ) = 0.66675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 4.1020 2.3301 1.5164 1.5164 0.7141 0.7141 0.6617 0.6617 0.4584 0.4584 0.4108 0.4108 0.4331 0.1223 0.3034 0.2593 0.2341 0.1975 0.1904 0.1855 0.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74664225 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402908.32082520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66170805 PAW double counting = 61758.52765504 -60135.29728339 entropy T*S EENTRO = -0.02994203 eigenvalues EBANDS = -2289.93662785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93693864 eV energy without entropy = -407.90699662 energy(sigma->0) = -407.92695797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10635 total energy-change (2. order) : 0.1603276E+00 (-0.6845840E-03) number of electron 674.0000009 magnetization 27.5607916 augmentation part 199.9544829 magnetization 20.8429008 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.142388 electrons x Angstroem Tr[quadrupol] -14412.268214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -5.870505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59459E+00 rms(broyden)= 0.59458E+00 rms(prec ) = 0.66801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 4.0633 2.3376 1.4756 1.4756 0.9740 0.7235 0.7235 0.5545 0.5545 0.6699 0.6133 0.4075 0.4075 0.4037 0.1223 0.2998 0.2595 0.2345 0.1969 0.1898 0.1840 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78118347 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402908.55553632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81507896 PAW double counting = 61759.42472930 -60136.20192376 entropy T*S EENTRO = -0.03059687 eigenvalues EBANDS = -2289.72128032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77661105 eV energy without entropy = -407.74601418 energy(sigma->0) = -407.76641209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) : 0.2708823E+00 (-0.6740604E-03) number of electron 674.0000009 magnetization 27.0755133 augmentation part 200.0318979 magnetization 20.2523489 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.118342 electrons x Angstroem Tr[quadrupol] -14412.019146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -4.879134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57598E+00 rms(broyden)= 0.57594E+00 rms(prec ) = 0.64174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7902 4.2629 2.3124 1.4229 1.4639 1.4639 0.7403 0.7403 0.6732 0.6732 0.6934 0.6461 0.4070 0.4070 0.4260 0.1223 0.3083 0.2565 0.2501 0.2380 0.1954 0.1889 0.1821 0.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77273738 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402904.67231204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.05428432 PAW double counting = 61763.01640313 -60139.77459179 entropy T*S EENTRO = -0.02574284 eigenvalues EBANDS = -2294.58824140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50572875 eV energy without entropy = -407.47998591 energy(sigma->0) = -407.49714780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14367 total energy-change (2. order) :-0.6876494E+00 (-0.6746229E-02) number of electron 674.0000009 magnetization 26.6530429 augmentation part 199.2858420 magnetization 19.8342172 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.176131 electrons x Angstroem Tr[quadrupol] -14412.984472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction -7.787201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98847E+00 rms(broyden)= 0.98722E+00 rms(prec ) = 0.11510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7565 4.3406 2.2961 1.3308 1.4633 1.4633 0.7381 0.7381 0.6644 0.6644 0.6635 0.6635 0.4070 0.4070 0.4236 0.1223 0.3081 0.2533 0.2533 0.2373 0.1952 0.1890 0.1812 0.0526 0.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86417262 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402926.71545585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.55980297 PAW double counting = 61747.10910212 -60123.80191489 entropy T*S EENTRO = -0.02775897 eigenvalues EBANDS = -2269.89306064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19337815 eV energy without entropy = -408.16561918 energy(sigma->0) = -408.18412516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12217 total energy-change (2. order) : 0.9363846E+00 (-0.5239927E-02) number of electron 674.0000009 magnetization 29.2366059 augmentation part 199.2339164 magnetization 22.7267782 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.207584 electrons x Angstroem Tr[quadrupol] -14412.942449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001261 eV added-field ion interaction -17.229403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10189E+01 rms(broyden)= 0.10189E+01 rms(prec ) = 0.11862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 5.0608 3.8594 2.2337 1.4529 1.4529 0.9474 0.9474 0.7290 0.7290 0.6892 0.6892 0.4063 0.4063 0.1223 0.3879 0.3310 0.3310 0.3290 0.2541 0.2541 0.2342 0.1895 0.1945 0.1778 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.42161786 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402936.53845693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74152646 PAW double counting = 61746.29220355 -60122.97951371 entropy T*S EENTRO = -0.02888352 eigenvalues EBANDS = -2250.87722175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25699357 eV energy without entropy = -407.22811005 energy(sigma->0) = -407.24736573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16767 total energy-change (2. order) : 0.1621826E+01 (-0.4048463E-01) number of electron 674.0000009 magnetization 31.6640026 augmentation part 200.0685198 magnetization 23.3848700 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.056543 electrons x Angstroem Tr[quadrupol] -14411.313979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 3.512125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58131E+00 rms(broyden)= 0.57904E+00 rms(prec ) = 0.58876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 5.2315 4.9573 2.2746 1.4329 1.4329 1.0410 1.0410 0.7263 0.7263 0.6727 0.6727 0.4047 0.4047 0.4120 0.3564 0.3564 0.1223 0.3069 0.2578 0.2578 0.2440 0.2331 0.1898 0.1937 0.1759 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16431338 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402892.20746084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.31563784 PAW double counting = 61758.03992271 -60134.72769604 entropy T*S EENTRO = -0.01731939 eigenvalues EBANDS = -2315.91429944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.63516729 eV energy without entropy = -405.61784791 energy(sigma->0) = -405.62939417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15265 total energy-change (2. order) :-0.1618560E+01 (-0.1082938E-01) number of electron 674.0000009 magnetization 31.4460099 augmentation part 200.0476497 magnetization 22.1516242 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.093787 electrons x Angstroem Tr[quadrupol] -14411.017782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 4.986019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64140E+00 rms(broyden)= 0.64132E+00 rms(prec ) = 0.65009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 5.0250 4.7583 2.2567 1.4389 1.4389 1.0359 1.0359 0.7269 0.7269 0.6741 0.6741 0.4043 0.4043 0.4187 0.3668 0.3668 0.1537 0.1223 0.3000 0.2799 0.2523 0.2523 0.2336 0.1897 0.1940 0.1764 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63804268 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402891.58218498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90266172 PAW double counting = 61772.87346274 -60149.50224762 entropy T*S EENTRO = -0.00882419 eigenvalues EBANDS = -2318.28637235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25372751 eV energy without entropy = -407.24490332 energy(sigma->0) = -407.25078611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.3905277E+00 (-0.5722666E-03) number of electron 674.0000009 magnetization 22.6626182 augmentation part 200.0471214 magnetization 13.4419552 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085735 electrons x Angstroem Tr[quadrupol] -14411.068788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 4.046347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63642E+00 rms(broyden)= 0.63641E+00 rms(prec ) = 0.64536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 6.4121 2.0878 2.0878 2.1563 1.5863 1.5863 1.0455 1.0455 0.7279 0.7279 0.6405 0.6405 0.4862 0.4299 0.4299 0.4092 0.4092 0.1223 0.3005 0.3005 0.2558 0.2558 0.2335 0.2252 0.1896 0.1942 0.1770 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69841382 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402891.80030190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.49975014 PAW double counting = 61771.55410554 -60148.17816070 entropy T*S EENTRO = -0.00934403 eigenvalues EBANDS = -2317.12045253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.64425517 eV energy without entropy = -407.63491114 energy(sigma->0) = -407.64114050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17554 total energy-change (2. order) :-0.3013419E+01 (-0.6848006E-01) number of electron 674.0000009 magnetization 14.6910595 augmentation part 200.0262460 magnetization 9.4627215 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.159990 electrons x Angstroem Tr[quadrupol] -14414.143129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction -6.596239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64769E+00 rms(broyden)= 0.64767E+00 rms(prec ) = 0.66428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 7.5857 2.3552 2.3552 2.1644 1.6971 1.6971 1.0667 1.0667 0.7275 0.7275 0.6157 0.6157 0.4572 0.4572 0.4192 0.4192 0.4149 0.3261 0.3261 0.3286 0.1223 0.2513 0.2513 0.2337 0.1764 0.1949 0.1901 0.1901 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05529355 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402921.48395401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63674635 PAW double counting = 61714.83783889 -60091.40806674 entropy T*S EENTRO = -0.02625019 eigenvalues EBANDS = -2276.98101660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65767426 eV energy without entropy = -410.63142406 energy(sigma->0) = -410.64892419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17427 total energy-change (2. order) :-0.1380844E+01 (-0.4411358E-01) number of electron 674.0000009 magnetization 8.8277829 augmentation part 200.0139452 magnetization 6.6433132 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.333842 electrons x Angstroem Tr[quadrupol] -14416.979712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003260 eV added-field ion interaction -7.787630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61014E+00 rms(broyden)= 0.61012E+00 rms(prec ) = 0.65748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 8.5349 2.4211 2.4211 2.1758 1.7409 1.7409 1.0630 1.0630 0.7269 0.7269 0.5904 0.5904 0.5113 0.5113 0.4147 0.4147 0.3583 0.3583 0.3308 0.3308 0.1223 0.2508 0.2508 0.2338 0.2188 0.2188 0.1896 0.1945 0.1771 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86139083 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402939.34968538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60350642 PAW double counting = 61650.99959873 -60027.35607694 entropy T*S EENTRO = 0.00828712 eigenvalues EBANDS = -2258.51727367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03851840 eV energy without entropy = -412.04680552 energy(sigma->0) = -412.04128077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16668 total energy-change (2. order) :-0.5282238E+00 (-0.1857714E-01) number of electron 674.0000009 magnetization 7.4840424 augmentation part 200.0509961 magnetization 6.1850988 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.397412 electrons x Angstroem Tr[quadrupol] -14418.004952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004620 eV added-field ion interaction -23.499218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52702E+00 rms(broyden)= 0.52701E+00 rms(prec ) = 0.63534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 9.5487 2.5447 2.5447 2.0908 1.6563 1.6563 0.9201 0.9201 0.7487 0.7487 0.7526 0.7526 0.5516 0.5260 0.5260 0.4159 0.4159 0.4360 0.4360 0.1223 0.3184 0.3184 0.2861 0.2497 0.2497 0.2330 0.1767 0.1896 0.1938 0.1932 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.14844333 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402945.48718635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36953778 PAW double counting = 61597.36417569 -59973.53463444 entropy T*S EENTRO = 0.01239631 eigenvalues EBANDS = -2237.15120901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56674219 eV energy without entropy = -412.57913850 energy(sigma->0) = -412.57087429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16482 total energy-change (2. order) :-0.7111574E+00 (-0.1501547E-01) number of electron 674.0000009 magnetization 6.8552122 augmentation part 200.0389963 magnetization 5.8905318 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.521138 electrons x Angstroem Tr[quadrupol] -14418.236292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007945 eV added-field ion interaction -40.144447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45390E+00 rms(broyden)= 0.45390E+00 rms(prec ) = 0.53631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 10.9769 2.6421 2.6421 2.0105 1.6461 1.6461 1.0267 1.0267 0.9118 0.9118 0.7303 0.7303 0.5591 0.5591 0.5330 0.5030 0.4159 0.4159 0.3861 0.3861 0.1223 0.3145 0.3145 0.2567 0.2567 0.2367 0.2318 0.1768 0.1896 0.1931 0.1931 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.49988950 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402961.10524466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64150842 PAW double counting = 61619.37533422 -59995.88299785 entropy T*S EENTRO = 0.00718137 eigenvalues EBANDS = -2204.52530508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27789959 eV energy without entropy = -413.28508096 energy(sigma->0) = -413.28029338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16343 total energy-change (2. order) :-0.5253856E+00 (-0.1000772E-01) number of electron 674.0000009 magnetization 1.6911339 augmentation part 200.0207615 magnetization 0.8510194 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.665043 electrons x Angstroem Tr[quadrupol] -14419.394807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012939 eV added-field ion interaction -31.387497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39393E+00 rms(broyden)= 0.39392E+00 rms(prec ) = 0.43031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 15.3285 2.4302 2.4302 1.9188 1.7216 1.7216 1.2911 1.2911 0.9461 0.9461 0.7289 0.7289 0.6132 0.6132 0.5569 0.5569 0.4180 0.4180 0.3944 0.3944 0.3143 0.3143 0.1223 0.2644 0.2526 0.2526 0.2336 0.1896 0.1942 0.1942 0.1766 0.1815 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.25184554 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402966.89161540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03781325 PAW double counting = 61645.29372140 -60022.15304063 entropy T*S EENTRO = 0.00649066 eigenvalues EBANDS = -2207.06023452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80328521 eV energy without entropy = -413.80977587 energy(sigma->0) = -413.80544877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16631 total energy-change (2. order) :-0.8652387E+00 (-0.2097985E-01) number of electron 674.0000009 magnetization -1.2623959 augmentation part 200.0705426 magnetization -1.0266076 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.717668 electrons x Angstroem Tr[quadrupol] -14420.063610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015068 eV added-field ion interaction -48.859902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39088E+00 rms(broyden)= 0.39087E+00 rms(prec ) = 0.46886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 19.0446 2.2580 2.2580 1.9588 1.9588 1.7590 1.3830 1.3830 0.9722 0.9722 0.7281 0.7281 0.6689 0.6689 0.5585 0.5585 0.4215 0.4215 0.4074 0.4074 0.3401 0.3174 0.3174 0.1223 0.2666 0.2499 0.2499 0.2329 0.1896 0.1935 0.1935 0.1768 0.1701 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.77731232 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402963.99149347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20979480 PAW double counting = 61634.82837089 -60012.04956349 entropy T*S EENTRO = 0.00507923 eigenvalues EBANDS = -2192.15975866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66852388 eV energy without entropy = -414.67360312 energy(sigma->0) = -414.67021696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15775 total energy-change (2. order) :-0.1755170E+00 (-0.7479147E-02) number of electron 674.0000009 magnetization -1.2734215 augmentation part 200.1228112 magnetization -0.5441411 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.729073 electrons x Angstroem Tr[quadrupol] -14420.449344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015550 eV added-field ion interaction -51.811589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42092E+00 rms(broyden)= 0.42091E+00 rms(prec ) = 0.51814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 20.8049 2.2544 2.2544 2.1213 2.1213 1.6297 1.4487 1.4487 1.0341 1.0341 0.7295 0.7295 0.7027 0.7027 0.5974 0.4687 0.4687 0.4190 0.4190 0.3917 0.3917 0.3392 0.3392 0.1223 0.2798 0.2545 0.2545 0.2400 0.2344 0.1896 0.1934 0.1934 0.1768 0.1691 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.82514258 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402953.28778084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94904026 PAW double counting = 61630.67741408 -60008.22872212 entropy T*S EENTRO = 0.01173001 eigenvalues EBANDS = -2199.50259935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84404088 eV energy without entropy = -414.85577089 energy(sigma->0) = -414.84795089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13704 total energy-change (2. order) :-0.2230738E+00 (-0.2232259E-02) number of electron 674.0000009 magnetization -0.5995586 augmentation part 200.1431916 magnetization 0.1010654 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.721137 electrons x Angstroem Tr[quadrupol] -14420.016168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015214 eV added-field ion interaction -53.399229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35617E+00 rms(broyden)= 0.35616E+00 rms(prec ) = 0.44143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 21.5523 2.3073 2.3073 2.1828 2.1828 1.5253 1.5253 1.5260 1.0796 1.0796 0.7305 0.7305 0.7324 0.7324 0.5976 0.5186 0.5186 0.4762 0.4165 0.4165 0.3858 0.3858 0.1223 0.3102 0.3102 0.2722 0.2547 0.2547 0.2385 0.2320 0.1896 0.1934 0.1934 0.1768 0.1681 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.23783842 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402939.91138312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48522885 PAW double counting = 61649.25005432 -60027.18705230 entropy T*S EENTRO = 0.01203802 eigenvalues EBANDS = -2210.66557333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06711466 eV energy without entropy = -415.07915268 energy(sigma->0) = -415.07112733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12640 total energy-change (2. order) :-0.3195807E+00 (-0.1302301E-02) number of electron 674.0000009 magnetization -0.1595107 augmentation part 200.1457603 magnetization 0.3975824 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.706820 electrons x Angstroem Tr[quadrupol] -14419.496790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014616 eV added-field ion interaction -52.339109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28689E+00 rms(broyden)= 0.28689E+00 rms(prec ) = 0.35356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 21.9989 2.3328 2.3328 2.2311 2.2311 1.5539 1.5539 1.4112 1.1264 1.1264 0.7308 0.7308 0.7754 0.7754 0.5634 0.5634 0.5326 0.5326 0.4204 0.4204 0.3961 0.3961 0.3088 0.3088 0.1223 0.2884 0.2594 0.2568 0.2438 0.2323 0.1994 0.1896 0.1928 0.1928 0.1768 0.0927 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.29855650 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402927.14999088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99572691 PAW double counting = 61659.65438138 -60037.76931104 entropy T*S EENTRO = 0.00906232 eigenvalues EBANDS = -2224.13685500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38669532 eV energy without entropy = -415.39575764 energy(sigma->0) = -415.38971610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.2289156E+00 (-0.7047756E-03) number of electron 674.0000009 magnetization -0.0550442 augmentation part 200.1492127 magnetization 0.3973841 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.686632 electrons x Angstroem Tr[quadrupol] -14418.975507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013793 eV added-field ion interaction -50.844218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23174E+00 rms(broyden)= 0.23174E+00 rms(prec ) = 0.28121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 22.1590 2.3348 2.3348 2.2134 2.2134 1.5491 1.5491 1.4309 1.1589 1.1589 0.7309 0.7309 0.7910 0.7910 0.5769 0.5769 0.5222 0.5222 0.4271 0.4271 0.4058 0.4058 0.3203 0.3203 0.3136 0.1223 0.2805 0.2493 0.2493 0.2440 0.2349 0.0927 0.1896 0.1933 0.1933 0.1772 0.1757 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.79427100 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402913.36572403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64293117 PAW double counting = 61661.90491848 -60040.09312039 entropy T*S EENTRO = 0.00615298 eigenvalues EBANDS = -2239.21677461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61561093 eV energy without entropy = -415.62176391 energy(sigma->0) = -415.61766192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10588 total energy-change (2. order) :-0.1321241E+00 (-0.2775655E-03) number of electron 674.0000009 magnetization 0.1778907 augmentation part 200.1544950 magnetization 0.5889932 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.666211 electrons x Angstroem Tr[quadrupol] -14418.614608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012984 eV added-field ion interaction -49.332037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20648E+00 rms(broyden)= 0.20648E+00 rms(prec ) = 0.24919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 22.2950 2.3472 2.3472 2.0637 2.0637 1.9072 1.4059 1.4059 1.3416 1.3416 0.8796 0.8796 0.7290 0.7290 0.6809 0.6809 0.5594 0.4993 0.4993 0.4207 0.4207 0.3983 0.3983 0.3567 0.1223 0.3093 0.3093 0.2640 0.2544 0.2544 0.2379 0.2326 0.0927 0.1896 0.1934 0.1934 0.1768 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.30726043 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402902.80684664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44649345 PAW double counting = 61658.96884827 -60037.15918091 entropy T*S EENTRO = 0.00539836 eigenvalues EBANDS = -2251.22144245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74773499 eV energy without entropy = -415.75313335 energy(sigma->0) = -415.74953444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.9894762E-01 (-0.7695174E-03) number of electron 674.0000009 magnetization 0.7417241 augmentation part 200.1732129 magnetization 1.0620584 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.610201 electrons x Angstroem Tr[quadrupol] -14417.804602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010893 eV added-field ion interaction -43.363970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16353E+00 rms(broyden)= 0.16353E+00 rms(prec ) = 0.19481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 22.1415 2.3725 2.3725 2.3274 2.3274 2.2100 1.4420 1.4420 1.2233 1.2233 0.9747 0.9747 0.7295 0.7295 0.7093 0.7093 0.5528 0.5528 0.5393 0.4695 0.4203 0.4203 0.3954 0.3954 0.3152 0.3152 0.1223 0.2994 0.2672 0.2517 0.2517 0.2345 0.2345 0.1896 0.1934 0.1934 0.0927 0.1768 0.1699 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.27741902 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402877.33359077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21208715 PAW double counting = 61654.12503081 -60032.33262269 entropy T*S EENTRO = 0.00374130 eigenvalues EBANDS = -2282.51048191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84668261 eV energy without entropy = -415.85042391 energy(sigma->0) = -415.84792971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12659 total energy-change (2. order) :-0.1578861E+00 (-0.1111568E-02) number of electron 674.0000009 magnetization 1.4168932 augmentation part 200.1892493 magnetization 1.5648852 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.535998 electrons x Angstroem Tr[quadrupol] -14416.673000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008405 eV added-field ion interaction -36.491533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11179E+00 rms(broyden)= 0.11179E+00 rms(prec ) = 0.13171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 21.8365 2.3778 2.3778 2.5962 2.5962 2.4226 1.4745 1.4745 1.2332 1.2332 0.9602 0.9602 0.7299 0.7299 0.8464 0.8464 0.6156 0.6156 0.5101 0.5101 0.4229 0.4229 0.4019 0.4019 0.1223 0.3496 0.3212 0.3212 0.2959 0.2640 0.2526 0.2526 0.2333 0.2352 0.0927 0.1896 0.1934 0.1934 0.1768 0.1700 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.15234365 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402845.74568218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88932167 PAW double counting = 61654.63245636 -60032.89195298 entropy T*S EENTRO = 0.00154405 eigenvalues EBANDS = -2320.75433371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00456867 eV energy without entropy = -416.00611271 energy(sigma->0) = -416.00508335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13498 total energy-change (2. order) :-0.2082303E+00 (-0.1653535E-02) number of electron 674.0000009 magnetization 1.4324139 augmentation part 200.2059572 magnetization 1.3608160 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.438150 electrons x Angstroem Tr[quadrupol] -14415.106783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005616 eV added-field ion interaction -27.215378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71050E-01 rms(broyden)= 0.71046E-01 rms(prec ) = 0.76643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 21.8405 2.6968 2.6309 2.6309 2.3802 2.3802 1.4477 1.4477 1.3718 1.3718 1.0297 1.0297 0.7299 0.7299 0.8531 0.8531 0.6295 0.6295 0.5192 0.4953 0.4953 0.4224 0.4224 0.4014 0.4014 0.1223 0.3213 0.3151 0.3151 0.0927 0.2830 0.2632 0.2521 0.2521 0.2335 0.2352 0.1896 0.1934 0.1934 0.1768 0.1700 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.43128709 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402803.52990064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47793715 PAW double counting = 61664.06301937 -60042.45710079 entropy T*S EENTRO = 0.00016132 eigenvalues EBANDS = -2371.90993696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21279896 eV energy without entropy = -416.21296028 energy(sigma->0) = -416.21285274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11902 total energy-change (2. order) :-0.1615954E+00 (-0.5680181E-03) number of electron 674.0000009 magnetization 0.8851723 augmentation part 200.2164815 magnetization 0.7649888 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.387388 electrons x Angstroem Tr[quadrupol] -14414.240617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004390 eV added-field ion interaction -22.906494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63187E-01 rms(broyden)= 0.63185E-01 rms(prec ) = 0.67369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 21.9775 3.4409 2.6866 2.6866 2.3879 2.3879 1.5942 1.5942 1.4482 1.4482 1.0843 1.0843 0.8547 0.8547 0.7298 0.7298 0.6409 0.6409 0.6312 0.5254 0.5254 0.4219 0.4219 0.3997 0.3997 0.3758 0.1223 0.3182 0.3182 0.3040 0.0927 0.2665 0.2579 0.2516 0.2516 0.2334 0.2350 0.1896 0.1934 0.1934 0.1768 0.1700 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.74139739 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402781.06546868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22630683 PAW double counting = 61669.22847549 -60047.70427325 entropy T*S EENTRO = -0.00010672 eigenvalues EBANDS = -2398.51245993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37439439 eV energy without entropy = -416.37428767 energy(sigma->0) = -416.37435882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) :-0.1380497E+00 (-0.1135782E-02) number of electron 674.0000009 magnetization 0.6537486 augmentation part 200.2352423 magnetization 0.5879102 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.329271 electrons x Angstroem Tr[quadrupol] -14413.265520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003172 eV added-field ion interaction -16.522749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55513E-01 rms(broyden)= 0.55512E-01 rms(prec ) = 0.61024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 21.9817 5.5244 2.3884 2.3884 2.2736 2.2736 1.8143 1.8143 1.4567 1.4567 1.0604 1.0604 0.8903 0.8903 0.7298 0.7298 0.8023 0.6328 0.6328 0.5158 0.5158 0.5218 0.4224 0.4224 0.4010 0.4010 0.1223 0.3464 0.3172 0.3172 0.2936 0.0927 0.2671 0.2511 0.2511 0.2484 0.2334 0.2354 0.1896 0.1934 0.1934 0.1768 0.1700 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.12636112 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402753.61241820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99645492 PAW double counting = 61673.56718798 -60052.13719475 entropy T*S EENTRO = -0.00039109 eigenvalues EBANDS = -2432.16417858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51244412 eV energy without entropy = -416.51205303 energy(sigma->0) = -416.51231376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.7473915E-01 (-0.7958052E-03) number of electron 674.0000009 magnetization -0.1296863 augmentation part 200.2451985 magnetization -0.1890041 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.288000 electrons x Angstroem Tr[quadrupol] -14412.562036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002427 eV added-field ion interaction -11.014666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51287E-01 rms(broyden)= 0.51286E-01 rms(prec ) = 0.56587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 22.6010 4.2441 2.7220 2.2871 2.2871 1.8134 1.8134 1.3204 1.3204 0.9905 0.9905 0.8107 0.8107 0.6341 0.6341 0.6462 0.6462 0.4608 0.4608 0.4546 0.3754 0.3754 0.0819 0.3969 0.1124 0.3212 0.3212 0.2985 0.2985 0.2672 0.2505 0.2420 0.2359 0.2359 0.1660 0.1702 0.1748 0.1914 0.1914 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63518921 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402733.93932975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84716494 PAW double counting = 61680.87045411 -60059.53138010 entropy T*S EENTRO = -0.00032336 eigenvalues EBANDS = -2457.18069281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58718327 eV energy without entropy = -416.58685991 energy(sigma->0) = -416.58707548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12216 total energy-change (2. order) :-0.2881295E-01 (-0.8030138E-03) number of electron 674.0000009 magnetization 0.2258511 augmentation part 200.2351519 magnetization 0.3494978 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.364260 electrons x Angstroem Tr[quadrupol] -14413.492217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003882 eV added-field ion interaction -13.931251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59237E-01 rms(broyden)= 0.59235E-01 rms(prec ) = 0.68782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 22.2825 4.6021 2.9001 2.2234 2.2234 1.7559 1.7559 1.4040 1.4040 1.0457 1.0457 0.7940 0.7940 0.7376 0.7376 0.6247 0.6247 0.5738 0.4972 0.4972 0.3606 0.3606 0.0824 0.4024 0.1124 0.3728 0.3292 0.2992 0.2992 0.2854 0.1660 0.1702 0.1748 0.1914 0.1914 0.1931 0.2667 0.2502 0.2361 0.2361 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71714925 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402755.25694837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89724368 PAW double counting = 61677.34110398 -60055.95984749 entropy T*S EENTRO = 0.00064693 eigenvalues EBANDS = -2433.06707869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61599622 eV energy without entropy = -416.61664314 energy(sigma->0) = -416.61621186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.5238303E-01 (-0.2945635E-03) number of electron 674.0000009 magnetization 0.6015873 augmentation part 200.2220336 magnetization 0.6437294 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.369577 electrons x Angstroem Tr[quadrupol] -14413.373494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003996 eV added-field ion interaction -14.134602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46193E-01 rms(broyden)= 0.46192E-01 rms(prec ) = 0.59317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 22.0255 5.1236 3.0612 2.2018 2.2018 1.8260 1.8260 1.4442 1.4442 1.1659 1.1659 0.7972 0.7972 0.7920 0.6232 0.6232 0.6653 0.6653 0.4955 0.4955 0.3569 0.3569 0.4513 0.0832 0.1138 0.3946 0.3702 0.3289 0.3003 0.3003 0.2861 0.1660 0.1702 0.1745 0.2665 0.2524 0.2365 0.2365 0.2390 0.1918 0.1918 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.51368409 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402756.44214407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84387592 PAW double counting = 61679.66365197 -60058.26781870 entropy T*S EENTRO = 0.00021849 eigenvalues EBANDS = -2431.69158143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66837925 eV energy without entropy = -416.66859773 energy(sigma->0) = -416.66845208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12254 total energy-change (2. order) :-0.7632855E-01 (-0.6455174E-03) number of electron 674.0000009 magnetization 0.3665312 augmentation part 200.2023638 magnetization 0.3136981 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.378812 electrons x Angstroem Tr[quadrupol] -14413.270580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004198 eV added-field ion interaction -12.227330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35188E-01 rms(broyden)= 0.35186E-01 rms(prec ) = 0.42733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 22.1561 5.7903 3.0655 2.1978 2.1978 1.8800 1.8800 1.3825 1.3825 1.1929 1.0507 1.0507 0.8093 0.8093 0.7236 0.7236 0.6315 0.6315 0.5706 0.4958 0.4958 0.3601 0.3601 0.0850 0.4015 0.1140 0.3575 0.3575 0.3214 0.2963 0.2963 0.1745 0.1702 0.1660 0.2750 0.2664 0.2523 0.2361 0.2361 0.2392 0.1918 0.1918 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42075384 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402757.09139306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76987711 PAW double counting = 61684.71600942 -60063.30850155 entropy T*S EENTRO = -0.00013483 eigenvalues EBANDS = -2432.96305322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74470780 eV energy without entropy = -416.74457297 energy(sigma->0) = -416.74466286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.4161935E-01 (-0.2877782E-03) number of electron 674.0000009 magnetization 0.1860924 augmentation part 200.2020818 magnetization 0.1606230 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.384256 electrons x Angstroem Tr[quadrupol] -14413.131263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004320 eV added-field ion interaction -11.256577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26889E-01 rms(broyden)= 0.26888E-01 rms(prec ) = 0.30467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 22.2359 7.4131 2.9109 2.1900 2.1900 1.9762 1.8787 1.8787 1.3765 1.3765 0.9638 0.9638 0.7984 0.7984 0.7510 0.7510 0.6251 0.6251 0.6299 0.5798 0.4685 0.4685 0.3534 0.3534 0.0860 0.4160 0.3801 0.1138 0.3215 0.3001 0.3001 0.2969 0.1747 0.1702 0.1660 0.1920 0.1920 0.1921 0.2520 0.2361 0.2361 0.2387 0.2663 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39138517 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402753.58705412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71929281 PAW double counting = 61684.71430472 -60063.30827084 entropy T*S EENTRO = -0.00038076 eigenvalues EBANDS = -2437.42733861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78632715 eV energy without entropy = -416.78594639 energy(sigma->0) = -416.78620023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.3724803E-01 (-0.2679504E-03) number of electron 674.0000009 magnetization 0.1042384 augmentation part 200.2038219 magnetization 0.0969588 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.390362 electrons x Angstroem Tr[quadrupol] -14413.016695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004458 eV added-field ion interaction -10.270777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22119E-01 rms(broyden)= 0.22118E-01 rms(prec ) = 0.25339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 19.3380 5.9519 2.3408 2.3408 2.4634 2.2504 1.6361 1.1879 1.1879 0.9616 0.9616 0.9009 0.7319 0.7319 0.5889 0.5889 0.6093 0.5483 0.4519 0.4519 0.0873 0.3947 0.3720 0.2882 0.2882 0.3141 0.3018 0.1656 0.1683 0.1782 0.1782 0.1948 0.2125 0.2125 0.2783 0.2783 0.2649 0.2621 0.2363 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.37704658 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402750.16838349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66711621 PAW double counting = 61681.28920571 -60059.86366282 entropy T*S EENTRO = -0.00036053 eigenvalues EBANDS = -2441.83627132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82357518 eV energy without entropy = -416.82321464 energy(sigma->0) = -416.82345500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.3065228E-01 (-0.1262961E-03) number of electron 674.0000009 magnetization 0.2045355 augmentation part 200.2050441 magnetization 0.2067477 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.411000 electrons x Angstroem Tr[quadrupol] -14412.097146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004942 eV added-field ion interaction -29.207756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20382E-01 rms(broyden)= 0.20381E-01 rms(prec ) = 0.24456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 19.2187 6.8253 2.3666 2.3666 2.3997 2.3997 1.7262 1.1545 1.1545 0.9433 0.9433 0.9771 0.9771 0.6175 0.6175 0.6780 0.6780 0.5324 0.5056 0.5056 0.0883 0.4133 0.3635 0.3090 0.3090 0.3258 0.1642 0.1675 0.1766 0.1766 0.1950 0.2097 0.2097 0.3014 0.3053 0.2849 0.2708 0.2649 0.2345 0.2456 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.43958339 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402751.15205277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63772165 PAW double counting = 61678.34620533 -60056.89771004 entropy T*S EENTRO = -0.00024324 eigenvalues EBANDS = -2421.93946627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85422746 eV energy without entropy = -416.85398421 energy(sigma->0) = -416.85414638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.3848393E-01 (-0.1021185E-03) number of electron 674.0000009 magnetization 0.0917833 augmentation part 200.2010151 magnetization 0.0662730 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.419121 electrons x Angstroem Tr[quadrupol] -14411.590302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005139 eV added-field ion interaction -38.538303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17360E-01 rms(broyden)= 0.17359E-01 rms(prec ) = 0.20216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 19.3473 7.4732 2.3695 2.3695 2.5850 2.5850 1.7279 1.1939 1.1939 1.1062 1.1062 0.9513 0.9513 0.6703 0.6703 0.6260 0.6260 0.5548 0.5349 0.4792 0.4792 0.0876 0.3968 0.3688 0.2926 0.2926 0.3171 0.2989 0.2989 0.1645 0.1675 0.1767 0.1767 0.1950 0.2095 0.2095 0.2860 0.2655 0.2609 0.2334 0.2402 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.10883942 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402751.34366922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59877407 PAW double counting = 61678.80679306 -60057.34796191 entropy T*S EENTRO = -0.00022926 eigenvalues EBANDS = -2412.42699204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89271139 eV energy without entropy = -416.89248213 energy(sigma->0) = -416.89263497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) :-0.3900051E-01 (-0.3699193E-04) number of electron 674.0000009 magnetization -0.0479383 augmentation part 200.2009512 magnetization -0.0535128 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.428895 electrons x Angstroem Tr[quadrupol] -14411.437237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005381 eV added-field ion interaction -43.275971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14164E-01 rms(broyden)= 0.14164E-01 rms(prec ) = 0.16729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 19.5359 8.7887 2.3048 2.3048 2.7385 2.5474 1.8303 1.2528 1.2528 1.2895 0.9822 0.9822 0.7604 0.7604 0.8278 0.7345 0.5979 0.5979 0.5861 0.5323 0.0845 0.4274 0.4274 0.3738 0.3079 0.3079 0.3512 0.1558 0.1667 0.1758 0.1758 0.1950 0.2018 0.2112 0.3170 0.2943 0.2943 0.2865 0.2650 0.2609 0.2326 0.2401 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.37092894 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402753.06820069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56718665 PAW double counting = 61678.77173944 -60057.30966806 entropy T*S EENTRO = -0.00019091 eigenvalues EBANDS = -2405.97524177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93171190 eV energy without entropy = -416.93152099 energy(sigma->0) = -416.93164826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.3821546E-01 (-0.3529235E-04) number of electron 674.0000009 magnetization -0.0670275 augmentation part 200.2015620 magnetization -0.0489599 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.441439 electrons x Angstroem Tr[quadrupol] -14411.394948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005701 eV added-field ion interaction -45.858755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13079E-01 rms(broyden)= 0.13079E-01 rms(prec ) = 0.15402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 19.5557 9.6336 2.3135 2.3135 2.7046 2.4015 2.2034 1.3861 1.2759 1.2759 0.9744 0.9744 0.8021 0.8021 0.7401 0.7401 0.6241 0.6241 0.6282 0.5444 0.4621 0.4621 0.0860 0.3941 0.3552 0.3552 0.2951 0.2951 0.1586 0.1667 0.1756 0.1756 0.1949 0.2059 0.2104 0.3176 0.2911 0.2911 0.2863 0.2654 0.2617 0.2326 0.2436 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.78782552 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402754.70601328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52857309 PAW double counting = 61677.49728628 -60056.03360800 entropy T*S EENTRO = -0.00015671 eigenvalues EBANDS = -2401.75556874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96992736 eV energy without entropy = -416.96977065 energy(sigma->0) = -416.96987512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9551 total energy-change (2. order) :-0.1008502E-01 (-0.1323724E-04) number of electron 674.0000009 magnetization -0.0483875 augmentation part 200.2006936 magnetization -0.0295060 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.447734 electrons x Angstroem Tr[quadrupol] -14411.542078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005865 eV added-field ion interaction -43.841033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11670E-01 rms(broyden)= 0.11670E-01 rms(prec ) = 0.13832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 12.9331 8.3936 2.8124 1.6302 1.6302 1.4656 1.4656 1.7861 1.6003 1.0506 1.0506 0.8401 0.7931 0.7931 0.6681 0.6681 0.5958 0.4223 0.4223 0.0891 0.4192 0.1341 0.3696 0.3696 0.3364 0.3364 0.1672 0.1756 0.1756 0.3339 0.1992 0.2097 0.2992 0.2962 0.2276 0.2392 0.2490 0.2490 0.2701 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.80538388 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402755.80327736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51536672 PAW double counting = 61676.90731427 -60055.44288655 entropy T*S EENTRO = -0.00014677 eigenvalues EBANDS = -2402.67350106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98001238 eV energy without entropy = -416.97986561 energy(sigma->0) = -416.97996346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9215 total energy-change (2. order) :-0.2596479E-02 (-0.9035635E-05) number of electron 674.0000009 magnetization -0.0341290 augmentation part 200.1989289 magnetization -0.0202218 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.455583 electrons x Angstroem Tr[quadrupol] -14411.658358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006072 eV added-field ion interaction -43.250332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97221E-02 rms(broyden)= 0.97218E-02 rms(prec ) = 0.11659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 13.3367 8.4211 2.8944 1.8145 1.8145 1.8779 1.5562 1.4274 1.4274 1.0232 1.0232 0.8379 0.8379 0.7391 0.7391 0.6428 0.6428 0.6020 0.4351 0.4351 0.0884 0.4192 0.3766 0.3766 0.1282 0.3702 0.1670 0.1755 0.1755 0.1985 0.2047 0.3178 0.2937 0.2937 0.2945 0.2292 0.2393 0.2490 0.2490 0.2683 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.39587791 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402757.88749525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51244172 PAW double counting = 61676.64900911 -60055.18457493 entropy T*S EENTRO = -0.00017976 eigenvalues EBANDS = -2401.17942216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98260886 eV energy without entropy = -416.98242910 energy(sigma->0) = -416.98254894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8523 total energy-change (2. order) :-0.8884842E-03 (-0.5231229E-05) number of electron 674.0000009 magnetization -0.0290936 augmentation part 200.1972289 magnetization -0.0186972 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.462951 electrons x Angstroem Tr[quadrupol] -14411.780535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006270 eV added-field ion interaction -42.568493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87331E-02 rms(broyden)= 0.87328E-02 rms(prec ) = 0.10409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 14.0326 8.4236 2.9562 1.8996 1.8996 1.9457 1.4686 1.4686 1.4766 1.0301 1.0301 0.9949 0.9949 0.7372 0.7372 0.6756 0.6756 0.5933 0.0885 0.4319 0.4065 0.4065 0.3918 0.3918 0.1285 0.3839 0.3525 0.1671 0.1755 0.1755 0.1984 0.2048 0.3219 0.2877 0.2877 0.2918 0.2282 0.2392 0.2491 0.2491 0.2657 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.07751850 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402759.93310258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51309418 PAW double counting = 61676.51432703 -60055.05006211 entropy T*S EENTRO = -0.00021458 eigenvalues EBANDS = -2399.81679228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98349734 eV energy without entropy = -416.98328276 energy(sigma->0) = -416.98342582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8365 total energy-change (2. order) :-0.7099736E-03 (-0.5102139E-05) number of electron 674.0000009 magnetization -0.0276309 augmentation part 200.1957699 magnetization -0.0189462 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.470985 electrons x Angstroem Tr[quadrupol] -14411.912222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006490 eV added-field ion interaction -41.902017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78888E-02 rms(broyden)= 0.78886E-02 rms(prec ) = 0.93876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 14.1942 8.4401 3.0929 2.1306 1.8726 1.8726 1.5281 1.5281 1.4813 1.0496 1.0496 1.1557 1.0329 0.7372 0.7372 0.6981 0.6981 0.5668 0.5668 0.0868 0.4262 0.4262 0.1290 0.4201 0.3821 0.3821 0.3745 0.1670 0.1758 0.1758 0.1985 0.2044 0.3106 0.3106 0.2924 0.2924 0.2275 0.2783 0.2687 0.2392 0.2561 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.74377509 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402762.12241543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51374217 PAW double counting = 61676.12016571 -60054.65567574 entropy T*S EENTRO = -0.00022430 eigenvalues EBANDS = -2398.29530930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98420732 eV energy without entropy = -416.98398301 energy(sigma->0) = -416.98413255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8046 total energy-change (2. order) :-0.5023838E-03 (-0.4301761E-05) number of electron 674.0000009 magnetization -0.0205526 augmentation part 200.1944951 magnetization -0.0125213 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.479134 electrons x Angstroem Tr[quadrupol] -14411.984711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006716 eV added-field ion interaction -42.626954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67976E-02 rms(broyden)= 0.67973E-02 rms(prec ) = 0.79881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 14.1915 8.8985 3.4377 2.3824 1.6068 1.6068 1.6686 1.6686 1.4571 1.4571 1.1316 1.1316 1.0191 0.7544 0.7544 0.7366 0.7198 0.6191 0.6191 0.0840 0.4434 0.4434 0.4525 0.4055 0.3794 0.3794 0.1266 0.3565 0.1668 0.1756 0.1756 0.1985 0.1985 0.3215 0.2914 0.2914 0.2829 0.2829 0.2276 0.2654 0.2562 0.2392 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.01861101 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402764.44426371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51463030 PAW double counting = 61675.65619426 -60054.19145344 entropy T*S EENTRO = -0.00023282 eigenvalues EBANDS = -2395.24992979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98470970 eV energy without entropy = -416.98447688 energy(sigma->0) = -416.98463209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8600 total energy-change (2. order) :-0.2358175E-03 (-0.6933576E-05) number of electron 674.0000009 magnetization -0.0215516 augmentation part 200.1928589 magnetization -0.0152592 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.489474 electrons x Angstroem Tr[quadrupol] -14412.077054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007009 eV added-field ion interaction -43.546919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53110E-02 rms(broyden)= 0.53104E-02 rms(prec ) = 0.61992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 11.4547 9.1245 3.9397 2.3486 1.9241 1.3405 1.3405 1.5957 1.5254 1.2810 0.9074 0.9074 0.7977 0.7977 0.7525 0.6668 0.6668 0.5263 0.5263 0.0748 0.4315 0.3299 0.3299 0.1226 0.3949 0.3562 0.3451 0.1666 0.1735 0.3126 0.2025 0.2025 0.2858 0.2733 0.2683 0.2556 0.2525 0.2426 0.2426 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.09835296 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402767.37188324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51535138 PAW double counting = 61675.23994889 -60053.77593435 entropy T*S EENTRO = -0.00023096 eigenvalues EBANDS = -2391.40228469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98494552 eV energy without entropy = -416.98471456 energy(sigma->0) = -416.98486853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7642 total energy-change (2. order) : 0.1476570E-03 (-0.3634974E-05) number of electron 674.0000009 magnetization -0.0073789 augmentation part 200.1921492 magnetization -0.0010660 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.496406 electrons x Angstroem Tr[quadrupol] -14412.211856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007209 eV added-field ion interaction -42.682561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44408E-02 rms(broyden)= 0.44403E-02 rms(prec ) = 0.51698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 11.4949 11.4949 4.0545 2.3486 1.9966 1.3214 1.3214 1.6773 1.5154 1.3034 0.9024 0.9024 0.8274 0.8274 0.7493 0.6790 0.6790 0.5560 0.5174 0.5174 0.0781 0.4396 0.3257 0.3257 0.1217 0.3915 0.3579 0.3347 0.1665 0.1729 0.3116 0.2030 0.2030 0.2866 0.2718 0.2683 0.2422 0.2422 0.2397 0.2514 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.96251132 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402769.25210218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51553916 PAW double counting = 61674.89181243 -60053.42753674 entropy T*S EENTRO = -0.00022282 eigenvalues EBANDS = -2390.38653353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98479786 eV energy without entropy = -416.98457505 energy(sigma->0) = -416.98472359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6964 total energy-change (2. order) : 0.1070128E-03 (-0.1735082E-05) number of electron 674.0000009 magnetization -0.0070012 augmentation part 200.1914014 magnetization -0.0035452 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.500149 electrons x Angstroem Tr[quadrupol] -14412.239782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007318 eV added-field ion interaction -43.004361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37330E-02 rms(broyden)= 0.37327E-02 rms(prec ) = 0.42783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 11.6977 11.6977 4.1298 2.6175 2.0600 1.3253 1.3253 1.7765 1.5549 1.3310 0.8994 0.8994 0.9077 0.9077 0.7109 0.7109 0.7392 0.6031 0.5447 0.5447 0.0780 0.1069 0.4425 0.3248 0.3248 0.3957 0.3710 0.1664 0.1722 0.3378 0.1980 0.2038 0.3139 0.3139 0.2867 0.2396 0.2418 0.2418 0.2512 0.2556 0.2688 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.64060231 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402770.20782201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51542655 PAW double counting = 61674.86810058 -60053.40348905 entropy T*S EENTRO = -0.00022736 eigenvalues EBANDS = -2389.10901635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98469085 eV energy without entropy = -416.98446349 energy(sigma->0) = -416.98461506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6295 total energy-change (2. order) :-0.6883930E-04 (-0.1079836E-05) number of electron 674.0000009 magnetization -0.0070021 augmentation part 200.1909746 magnetization -0.0038783 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.503367 electrons x Angstroem Tr[quadrupol] -14412.343604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007413 eV added-field ion interaction -41.779198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31448E-02 rms(broyden)= 0.31445E-02 rms(prec ) = 0.35770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 11.9269 11.9269 4.1647 2.7676 2.0772 1.8390 1.3412 1.3412 1.5594 1.3719 0.8796 0.8796 0.9520 0.9520 0.7391 0.7391 0.7291 0.6125 0.5768 0.5768 0.0730 0.4381 0.4381 0.1181 0.3251 0.3251 0.3906 0.3582 0.1665 0.1725 0.3321 0.1965 0.2054 0.3116 0.2869 0.2869 0.2702 0.2654 0.2348 0.2417 0.2417 0.2527 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.86567086 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402771.04070197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51429760 PAW double counting = 61674.82472230 -60053.36005322 entropy T*S EENTRO = -0.00023020 eigenvalues EBANDS = -2389.50019954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98475969 eV energy without entropy = -416.98452949 energy(sigma->0) = -416.98468295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.1278934E-04 (-0.5238437E-06) number of electron 674.0000009 magnetization -0.0057424 augmentation part 200.1906424 magnetization -0.0026991 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.505369 electrons x Angstroem Tr[quadrupol] -14412.362077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007472 eV added-field ion interaction -41.945363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27679E-02 rms(broyden)= 0.27676E-02 rms(prec ) = 0.31364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 12.2249 12.2249 4.1737 2.8255 2.1396 1.9444 1.3195 1.3195 1.5114 1.5114 1.2863 0.9051 0.9051 0.8034 0.8034 0.8170 0.7236 0.6359 0.6359 0.5181 0.5181 0.0669 0.4447 0.1230 0.3230 0.3230 0.3967 0.3703 0.1666 0.1730 0.3370 0.3265 0.3106 0.1942 0.2037 0.2113 0.2879 0.2743 0.2691 0.2638 0.2521 0.2426 0.2426 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.69944639 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402771.57916995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51401875 PAW double counting = 61674.82019344 -60053.35535250 entropy T*S EENTRO = -0.00023415 eigenvalues EBANDS = -2388.79540894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98477248 eV energy without entropy = -416.98453833 energy(sigma->0) = -416.98469443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5901 total energy-change (2. order) : 0.2207431E-04 (-0.5225596E-06) number of electron 674.0000009 magnetization 0.0183497 augmentation part 200.1901926 magnetization 0.0209984 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.507498 electrons x Angstroem Tr[quadrupol] -14412.381788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007535 eV added-field ion interaction -42.122052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23002E-02 rms(broyden)= 0.22998E-02 rms(prec ) = 0.26244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 10.0013 3.9606 3.9606 2.4226 1.8779 1.8779 1.5016 1.2236 1.0850 0.9586 0.9586 0.8159 0.8159 0.7729 0.6472 0.6084 0.6084 0.4926 0.4926 0.0637 0.5004 0.4447 0.3910 0.3677 0.1665 0.1707 0.1762 0.2004 0.3363 0.3194 0.2210 0.2378 0.2413 0.2413 0.2462 0.2959 0.2859 0.2859 0.2682 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.52269442 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402772.17085301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51388496 PAW double counting = 61674.83050441 -60053.36508479 entropy T*S EENTRO = -0.00023279 eigenvalues EBANDS = -2388.02739809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98475040 eV energy without entropy = -416.98451761 energy(sigma->0) = -416.98467281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8411 total energy-change (2. order) : 0.4019386E-03 (-0.7381478E-05) number of electron 674.0000009 magnetization 0.0125905 augmentation part 200.1880274 magnetization 0.0095419 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.516189 electrons x Angstroem Tr[quadrupol] -14412.608612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007795 eV added-field ion interaction -39.763249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13372E-02 rms(broyden)= 0.13341E-02 rms(prec ) = 0.16298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 10.5827 4.1016 4.1016 2.4980 1.8973 1.8973 1.5091 1.2223 1.0836 0.9534 0.9534 0.8685 0.8685 0.7857 0.6803 0.6107 0.6107 0.4879 0.4879 0.5462 0.0667 0.4519 0.3991 0.3737 0.1665 0.1706 0.1706 0.2023 0.3346 0.3346 0.3079 0.3079 0.2230 0.2887 0.2887 0.2358 0.2490 0.2422 0.2422 0.2667 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.88123760 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402774.51279349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51390425 PAW double counting = 61674.86385868 -60053.39504606 entropy T*S EENTRO = -0.00024666 eigenvalues EBANDS = -2388.04699726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98434846 eV energy without entropy = -416.98410180 energy(sigma->0) = -416.98426624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6499 total energy-change (2. order) :-0.2915294E-03 (-0.4624457E-06) number of electron 674.0000009 magnetization 0.0028936 augmentation part 200.1883856 magnetization 0.0010516 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.515155 electrons x Angstroem Tr[quadrupol] -14412.678623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007764 eV added-field ion interaction -38.146568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76883E-03 rms(broyden)= 0.76801E-03 rms(prec ) = 0.91205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 10.7194 5.0391 4.1010 2.5520 1.8790 1.8790 1.4901 1.2403 1.2403 0.9433 0.9433 0.9072 0.9072 0.7660 0.7084 0.6186 0.6186 0.6319 0.4695 0.4695 0.0664 0.4765 0.4765 0.3965 0.3735 0.1669 0.1701 0.1701 0.3433 0.2017 0.3161 0.3109 0.3007 0.2252 0.2306 0.2424 0.2424 0.2508 0.2801 0.2801 0.2662 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.49794941 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402774.17629947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51280081 PAW double counting = 61674.79624673 -60053.32729141 entropy T*S EENTRO = -0.00024231 eigenvalues EBANDS = -2389.99953823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98463999 eV energy without entropy = -416.98439769 energy(sigma->0) = -416.98455922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6104 total energy-change (2. order) :-0.1224790E-03 (-0.7321352E-06) number of electron 674.0000009 magnetization -0.0026850 augmentation part 200.1888781 magnetization -0.0025363 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.512984 electrons x Angstroem Tr[quadrupol] -14413.204172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007698 eV added-field ion interaction -27.271982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76942E-03 rms(broyden)= 0.76851E-03 rms(prec ) = 0.92292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 10.7769 5.1188 4.0996 2.5050 2.0903 1.6869 1.4936 1.3683 1.3683 1.0299 1.0299 0.9332 0.8285 0.7801 0.7801 0.6730 0.6163 0.6163 0.6103 0.4841 0.4841 0.0606 0.4746 0.4079 0.3765 0.1666 0.1702 0.1702 0.3550 0.2017 0.2075 0.2197 0.3237 0.3214 0.2368 0.2436 0.2436 0.2511 0.2959 0.2815 0.2815 0.2677 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.37260095 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402773.55766575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51221009 PAW double counting = 61674.75203224 -60053.28301230 entropy T*S EENTRO = -0.00023977 eigenvalues EBANDS = -2401.49242242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98476247 eV energy without entropy = -416.98452271 energy(sigma->0) = -416.98468255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4916 total energy-change (2. order) :-0.5093250E-04 (-0.2622520E-06) number of electron 674.0000009 magnetization -0.0011807 augmentation part 200.1890759 magnetization 0.0001175 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.512507 electrons x Angstroem Tr[quadrupol] -14413.430936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007684 eV added-field ion interaction -22.659242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88881E-03 rms(broyden)= 0.88813E-03 rms(prec ) = 0.10036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 10.7743 5.0774 4.0951 2.7203 2.1078 1.6631 1.4582 1.4168 1.4168 1.0119 1.0119 0.9295 0.9295 0.8665 0.7470 0.6772 0.6378 0.6378 0.6115 0.4988 0.4988 0.0586 0.4378 0.4378 0.4350 0.3768 0.3524 0.1666 0.1702 0.1702 0.3294 0.1968 0.2058 0.2105 0.3079 0.2945 0.2945 0.2833 0.2725 0.2675 0.2401 0.2476 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.98535538 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402773.35040068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51187205 PAW double counting = 61674.69706680 -60053.22819002 entropy T*S EENTRO = -0.00024081 eigenvalues EBANDS = -2406.31201061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98481340 eV energy without entropy = -416.98457259 energy(sigma->0) = -416.98473313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3044 total energy-change (2. order) :-0.6352915E-05 (-0.4826330E-07) number of electron 674.0000009 magnetization -0.0011807 augmentation part 200.1890759 magnetization 0.0001175 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.513144 electrons x Angstroem Tr[quadrupol] -14413.513794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007703 eV added-field ion interaction -21.156375 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.48820342 Ewald energy TEWEN = 352753.76110117 -Hartree energ DENC = -402773.47615958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51168699 PAW double counting = 61674.70092802 -60053.23231819 entropy T*S EENTRO = -0.00024233 eigenvalues EBANDS = -2407.68865257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98481976 eV energy without entropy = -416.98457743 energy(sigma->0) = -416.98473898 -------------------------------------------------------------------------------------------------------- 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 -73.6460 2 -73.6367 3 -73.6393 4 -73.6402 5 -73.6493 6 -73.6452 7 -73.6453 8 -73.6492 9 -73.6477 10 -73.6356 11 -73.6445 12 -73.6310 13 -73.6440 14 -73.6314 15 -73.6529 16 -73.6435 17 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-1.5108 1.00000 264 -1.5078 1.00000 265 -1.5048 1.00000 266 -1.5039 1.00000 267 -1.4964 1.00000 268 -1.4901 1.00000 269 -1.3434 1.00000 270 -1.3358 1.00000 271 -1.3318 1.00000 272 -1.3250 1.00000 273 -1.3200 1.00000 274 -1.3156 1.00000 275 -1.2899 1.00000 276 -1.2700 1.00000 277 -1.2654 1.00000 278 -1.2618 1.00000 279 -1.2482 1.00000 280 -1.2222 1.00000 281 -1.2170 1.00000 282 -1.2127 1.00000 283 -1.2101 1.00000 284 -1.2058 1.00000 285 -1.1813 1.00000 286 -1.1768 1.00000 287 -1.0989 1.00000 288 -1.0754 1.00000 289 -1.0597 1.00000 290 -1.0534 1.00000 291 -1.0499 1.00000 292 -1.0421 1.00000 293 -1.0412 1.00000 294 -1.0290 1.00000 295 -0.9395 1.00000 296 -0.9367 1.00000 297 -0.9363 1.00000 298 -0.7607 1.00000 299 -0.7556 1.00000 300 -0.7129 1.00000 301 -0.5405 1.00000 302 -0.5386 1.00000 303 -0.5291 1.00000 304 -0.5268 1.00000 305 -0.5234 1.00000 306 -0.5222 1.00000 307 -0.4646 1.00000 308 -0.4621 1.00000 309 -0.4002 1.00000 310 -0.3446 1.00000 311 -0.3311 1.00000 312 -0.3258 1.00000 313 -0.3219 1.00000 314 -0.2943 1.00000 315 -0.2783 1.00000 316 -0.2136 1.00000 317 -0.1931 1.00000 318 -0.1739 1.00000 319 -0.1260 1.00059 320 -0.1246 1.00068 321 -0.1232 1.00077 322 -0.0160 0.83807 323 -0.0124 0.79234 324 0.0355 0.08666 325 0.0363 0.07942 326 0.0387 0.05950 327 0.0427 0.03070 328 0.0448 0.01787 329 0.0482 0.00075 330 0.0522 -0.01467 331 0.0531 -0.01720 332 0.0556 -0.02378 333 0.0621 -0.03339 334 0.0646 -0.03489 335 0.0739 -0.03336 336 0.1067 -0.00777 337 0.1076 -0.00732 338 0.1084 -0.00694 339 0.2211 -0.00000 340 0.2463 -0.00000 341 0.2640 -0.00000 342 0.2684 -0.00000 343 0.2753 -0.00000 344 0.2829 -0.00000 345 0.2864 -0.00000 346 0.2885 -0.00000 347 0.3027 -0.00000 348 0.3047 -0.00000 349 0.3063 -0.00000 350 0.3113 -0.00000 351 0.3134 -0.00000 352 0.3148 -0.00000 353 0.3518 -0.00000 354 0.4108 -0.00000 355 0.5886 -0.00000 356 0.5896 -0.00000 357 0.5926 -0.00000 358 0.6192 -0.00000 359 0.6199 -0.00000 360 0.6205 -0.00000 361 0.7002 -0.00000 362 0.9505 -0.00000 363 0.9600 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69984 E6 (eV) : -19.9326 E8 (eV) : -17.7672 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388384.80946387626.43520************ -488.23626 -174.27187 43.87560 Hartree398710.41292398101.98199************ -303.16240 -117.83045 77.97092 E(xc) -2990.62838 -2991.18295 -3010.12081 -0.72017 -0.22796 -0.18318 Local ************************805094.17776 770.12225 294.60797 -120.97139 n-local 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-.682E+01 0.467E-03 0.229E-02 0.158E-02 ----------------------------------------------------------------------------------------------- -.549E+02 0.351E+01 -.188E+02 -.142E-12 0.284E-13 -.955E-11 0.549E+02 -.350E+01 0.188E+02 0.370E-02 -.145E-01 -.255E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00382 6.36683 0.01775 0.001917 -0.002960 -0.005858 9.61983 8.76661 0.01341 -0.002553 -0.000677 -0.000101 8.23374 6.36708 0.01428 -0.001314 -0.000828 -0.015479 6.84562 8.76779 0.01970 -0.000061 -0.000731 -0.009941 12.38952 3.96457 0.01900 0.004672 -0.003903 -0.005732 11.00574 1.56261 0.02771 0.002514 -0.004113 -0.003388 9.61971 3.96427 0.01822 0.000627 -0.003643 -0.013196 2.69160 1.56665 0.02309 0.000058 -0.000614 -0.000134 15.16088 8.76667 0.02410 0.002865 -0.002035 -0.007444 13.77289 6.36752 0.01423 0.001640 -0.003055 -0.000693 12.38893 8.76521 0.02021 0.002961 -0.003993 0.004316 5.45937 6.36691 0.01101 0.000435 -0.001053 -0.006030 8.23220 1.56155 0.02400 0.001651 -0.002971 -0.003408 6.84765 3.96326 0.01530 -0.002166 -0.000854 -0.013346 5.46107 1.56360 0.02755 -0.000385 -0.002837 0.002720 4.07458 3.96367 0.01799 0.000368 0.001057 -0.001482 12.39017 7.16219 2.31743 0.003365 -0.000197 -0.011537 11.00798 4.75967 2.31234 0.003534 0.002011 -0.026357 9.62148 7.16580 2.31056 0.002394 0.000878 -0.024088 13.77747 4.76189 2.31002 0.005793 0.000122 -0.006548 11.00629 9.56204 2.32203 0.003513 0.005526 -0.012069 4.08433 2.36651 2.32876 0.005342 0.007644 0.002354 8.23794 9.56964 2.31127 -0.000546 0.006911 -0.015503 12.39919 2.36206 2.32293 0.006917 0.006495 -0.009450 8.23529 4.76097 2.30408 -0.002634 -0.000597 -0.022636 6.84646 7.16398 2.30400 0.004577 -0.002854 -0.023502 5.46225 4.76069 2.30518 0.007263 0.001733 -0.013916 15.16110 7.16115 2.31044 -0.000049 0.000581 -0.016355 9.62127 2.35817 2.31693 -0.004055 0.008045 -0.015422 13.77511 9.56247 2.32359 0.001616 0.000408 -0.010864 6.84801 2.36192 2.32125 0.002738 0.009973 -0.011476 16.54973 9.56141 2.32636 0.001557 0.006887 -0.020594 5.46882 3.16143 4.58543 0.037798 0.023737 0.048664 4.07297 5.55777 4.55356 0.000584 0.004310 -0.002510 2.69532 3.15864 4.58461 0.012744 0.007575 0.000568 12.38866 5.55441 4.56924 0.007809 0.003898 -0.016909 6.84707 0.75910 4.58624 0.003693 0.005471 -0.008940 11.00540 7.96176 4.57896 0.004948 0.010084 -0.020717 4.07751 0.76353 4.58387 0.004856 0.007593 -0.014445 13.77771 7.96560 4.57362 0.004853 0.005239 -0.012412 9.62802 5.55846 4.55604 -0.000479 0.008712 -0.027796 8.24148 3.15488 4.56235 -0.015219 0.003645 -0.018860 6.85375 5.56214 4.54339 0.005418 0.005383 -0.028724 11.01476 3.14747 4.56954 0.006991 0.005933 -0.033470 8.23339 7.98078 4.55196 0.001009 0.000502 -0.026676 1.30698 0.76231 4.58455 0.003176 0.011265 -0.017878 5.46250 7.96508 4.57016 0.004941 0.015461 -0.040553 9.62204 0.75818 4.58518 -0.001461 0.013642 -0.017936 6.84839 3.95578 6.83745 -0.016800 0.006901 0.013497 5.45778 1.54785 6.88917 0.002064 -0.000036 0.000036 4.05693 3.96294 6.86529 0.004162 0.022794 0.029037 8.23607 1.55276 6.87965 0.008825 -0.002413 -0.010834 5.46491 6.37462 6.81583 -0.008514 0.044476 -0.034449 15.15979 8.76091 6.88605 0.004963 0.011869 -0.009344 13.76244 6.36818 6.84501 0.008516 0.008054 0.009686 12.38967 8.76055 6.88544 0.005956 0.012846 -0.005848 2.68603 1.55339 6.88881 0.012360 0.013114 -0.006482 12.38648 3.95673 6.87723 0.010473 0.011520 -0.011361 11.00515 1.55393 6.88872 0.008367 0.009661 -0.019640 9.64310 3.95488 6.83838 0.058221 0.004397 -0.062918 9.62179 8.76591 6.87834 0.004016 0.005248 -0.012658 8.25743 6.39099 6.80682 0.048716 0.089387 -0.084540 6.85134 8.76534 6.87775 0.003681 0.009425 -0.014518 11.00851 6.36189 6.87535 0.002127 0.005152 -0.017915 8.22427 3.91231 9.27899 0.257765 -0.217107 0.021227 8.11679 5.36578 8.78859 -0.101191 0.161253 -0.024575 5.56776 4.83520 9.49372 0.218138 0.013501 -0.002893 4.67768 6.09132 9.45719 -0.104493 0.078118 -0.009462 7.57647 4.63318 9.18537 -0.639341 0.069679 -0.841094 4.64414 5.12226 9.35107 -0.161095 -0.139825 0.150125 8.74955 3.68582 11.11611 -0.643988 0.069824 1.013320 6.56492 4.93904 11.55791 0.135146 0.169205 0.243001 7.51403 3.89987 11.89008 0.745712 -0.609849 0.244357 ----------------------------------------------------------------------------------- total drift: -0.000071 0.000477 -0.004182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6846575708 eV energy without entropy= -454.6844152400 energy(sigma->0) = -454.68457679 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 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 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 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 7.198 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.189 7.832 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.198 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.361 0.222 7.205 7.787 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.215 7.811 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.830 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.176 0.669 0.370 2.215 66 1.161 0.665 0.349 2.175 67 1.169 0.655 0.354 2.178 68 1.180 0.633 0.353 2.165 69 0.149 0.640 0.000 0.789 70 0.148 0.639 0.000 0.786 71 0.155 0.621 0.000 0.777 72 0.156 0.622 0.000 0.778 73 0.523 0.694 0.108 1.325 -------------------------------------------------- tot 29.51 21.47 462.40 513.38 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): 6150.010 User time (sec): 5482.204 System time (sec): 667.806 Elapsed time (sec): 6154.847 Maximum memory used (kb): 213652. Average memory used (kb): N/A Minor page faults: 592424 Major page faults: 8 Voluntary context switches: 3198