vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 11:28:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 20 2.77 24 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 26 2.77 27 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.77 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 62 2.78 42 2.78 41 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 49 2.79 53 2.79 55 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.235- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.411 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.421 0.325- 69 1.03 66 1.62 66 0.459 0.570 0.299- 69 1.03 65 1.62 62 2.11 60 2.76 67 0.246 0.509 0.330- 70 0.98 68 1.56 68 0.102 0.644 0.330- 70 0.97 67 1.56 69 0.438 0.509 0.321- 66 1.03 65 1.03 70 0.152 0.549 0.318- 68 0.97 67 0.98 71 0.598 0.333 0.382- 72 0.350 0.457 0.398- 73 0.478 0.463 0.397- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660864570 0.662987510 0.000642390 0.411078880 0.913005450 0.000564340 0.410982470 0.663078980 0.000580120 0.160816400 0.913053430 0.000858180 0.910883580 0.412886140 0.000679770 0.911158640 0.162697490 0.001052850 0.661063870 0.412857700 0.000700250 0.160974270 0.163058480 0.000736360 0.910929920 0.912988260 0.001050220 0.910644580 0.663151430 0.000551700 0.660847390 0.912942150 0.000799040 0.160875940 0.663048870 0.000510760 0.661051210 0.162730500 0.000892740 0.411136080 0.412806200 0.000637110 0.411090980 0.162780520 0.000850670 0.160973250 0.412865430 0.000490390 0.744466930 0.745802100 0.079738070 0.744780250 0.495494260 0.079652680 0.494544720 0.746092260 0.079581940 0.994524310 0.495773580 0.079411170 0.494612680 0.995798610 0.079945320 0.244756180 0.246027670 0.079777580 0.244532590 0.996312240 0.079598930 0.994898830 0.245698720 0.079937990 0.494569840 0.495765220 0.079481970 0.244382540 0.745806290 0.079584230 0.244493210 0.495690010 0.079326490 0.994593300 0.745620660 0.079711200 0.744826890 0.245445130 0.079887350 0.744485190 0.995734180 0.080052320 0.494630120 0.245739200 0.079849470 0.994888850 0.995207640 0.080315880 0.328391870 0.328298320 0.157288750 0.077785250 0.578399180 0.156724590 0.077929120 0.328364980 0.157417690 0.827955070 0.578165140 0.157181490 0.578141690 0.078784800 0.157824020 0.577995910 0.828793370 0.157583960 0.327869250 0.079010330 0.157651680 0.827729110 0.829241140 0.157503740 0.578737280 0.578348600 0.156943530 0.578904200 0.328237120 0.157203770 0.328081730 0.578526990 0.156651520 0.828830330 0.327735710 0.157486080 0.327129610 0.830576190 0.156792790 0.077924540 0.078670040 0.157791250 0.078350680 0.828148850 0.157894370 0.828300460 0.078428330 0.157951640 0.412124940 0.410080570 0.235029480 0.411736180 0.160802400 0.236903850 0.160516530 0.410272400 0.235362030 0.661812340 0.161246260 0.236982850 0.161158370 0.661497630 0.235498850 0.910948330 0.911752020 0.237156310 0.909349620 0.662322530 0.235476660 0.661038760 0.911962950 0.236954380 0.161279040 0.160971150 0.236878580 0.910847310 0.411431890 0.236630820 0.911412240 0.161311030 0.237105030 0.663056710 0.410965400 0.235861850 0.411308550 0.912097500 0.236710240 0.411473610 0.664831410 0.234000120 0.161488140 0.912026180 0.236873490 0.661337940 0.661738580 0.236578780 0.532884600 0.420879660 0.325484910 0.459413620 0.569910220 0.299455550 0.246424280 0.508562150 0.329910670 0.101662270 0.643934350 0.329559080 0.438014890 0.509074080 0.320680990 0.151618160 0.548980890 0.317956780 0.597887740 0.333031650 0.381889340 0.350052150 0.456574990 0.398199500 0.477903210 0.463386130 0.397300890 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086457 0.66298751 0.00064239 0.41107888 0.91300545 0.00056434 0.41098247 0.66307898 0.00058012 0.16081640 0.91305343 0.00085818 0.91088358 0.41288614 0.00067977 0.91115864 0.16269749 0.00105285 0.66106387 0.41285770 0.00070025 0.16097427 0.16305848 0.00073636 0.91092992 0.91298826 0.00105022 0.91064458 0.66315143 0.00055170 0.66084739 0.91294215 0.00079904 0.16087594 0.66304887 0.00051076 0.66105121 0.16273050 0.00089274 0.41113608 0.41280620 0.00063711 0.41109098 0.16278052 0.00085067 0.16097325 0.41286543 0.00049039 0.74446693 0.74580210 0.07973807 0.74478025 0.49549426 0.07965268 0.49454472 0.74609226 0.07958194 0.99452431 0.49577358 0.07941117 0.49461268 0.99579861 0.07994532 0.24475618 0.24602767 0.07977758 0.24453259 0.99631224 0.07959893 0.99489883 0.24569872 0.07993799 0.49456984 0.49576522 0.07948197 0.24438254 0.74580629 0.07958423 0.24449321 0.49569001 0.07932649 0.99459330 0.74562066 0.07971120 0.74482689 0.24544513 0.07988735 0.74448519 0.99573418 0.08005232 0.49463012 0.24573920 0.07984947 0.99488885 0.99520764 0.08031588 0.32839187 0.32829832 0.15728875 0.07778525 0.57839918 0.15672459 0.07792912 0.32836498 0.15741769 0.82795507 0.57816514 0.15718149 0.57814169 0.07878480 0.15782402 0.57799591 0.82879337 0.15758396 0.32786925 0.07901033 0.15765168 0.82772911 0.82924114 0.15750374 0.57873728 0.57834860 0.15694353 0.57890420 0.32823712 0.15720377 0.32808173 0.57852699 0.15665152 0.82883033 0.32773571 0.15748608 0.32712961 0.83057619 0.15679279 0.07792454 0.07867004 0.15779125 0.07835068 0.82814885 0.15789437 0.82830046 0.07842833 0.15795164 0.41212494 0.41008057 0.23502948 0.41173618 0.16080240 0.23690385 0.16051653 0.41027240 0.23536203 0.66181234 0.16124626 0.23698285 0.16115837 0.66149763 0.23549885 0.91094833 0.91175202 0.23715631 0.90934962 0.66232253 0.23547666 0.66103876 0.91196295 0.23695438 0.16127904 0.16097115 0.23687858 0.91084731 0.41143189 0.23663082 0.91141224 0.16131103 0.23710503 0.66305671 0.41096540 0.23586185 0.41130855 0.91209750 0.23671024 0.41147361 0.66483141 0.23400012 0.16148814 0.91202618 0.23687349 0.66133794 0.66173858 0.23657878 0.53288460 0.42087966 0.32548491 0.45941362 0.56991022 0.29945555 0.24642428 0.50856215 0.32991067 0.10166227 0.64393435 0.32955908 0.43801489 0.50907408 0.32068099 0.15161816 0.54898089 0.31795678 0.59788774 0.33303165 0.38188934 0.35005215 0.45657499 0.39819950 0.47790321 0.46338613 0.39730089 position of ions in cartesian coordinates (Angst): 11.00217630 6.36569870 0.01866298 9.61878932 8.76625504 0.01639544 8.23226575 6.36657695 0.01685389 6.84442045 8.76671573 0.02493220 12.38768758 3.96434129 0.01974896 11.00382908 1.56214587 0.03058783 9.61780403 3.96406823 0.02034395 2.68861187 1.56561193 0.02139303 15.16049202 8.76608999 0.03051142 13.77237072 6.36727258 0.01602822 12.38759666 8.76564727 0.02321404 5.45919300 6.36628785 0.01483881 8.23109625 1.56246282 0.02593625 6.84659438 3.96357375 0.01850958 5.46008971 1.56294308 0.02471402 4.07339269 3.96414245 0.01424701 12.38814569 7.16084600 2.31658326 11.00405065 4.75750616 2.31410248 9.61889187 7.16363198 2.31204731 13.77448621 4.76018806 2.30708603 11.00387980 9.56119658 2.32260437 4.07742893 2.36224362 2.31773112 8.23411438 9.56612822 2.31254091 12.39236121 2.35908520 2.32239142 8.23149516 4.76010780 2.30914294 6.84378379 7.16088623 2.31211384 5.45850390 4.75938566 2.30462587 15.16026568 7.15910389 2.31580262 9.61843310 2.35665034 2.32092021 13.77383391 9.56057795 2.32571298 6.84615694 2.35947387 2.31981970 16.54711515 9.55552236 2.33337004 5.46075254 3.15216826 4.56961757 4.06872366 5.55352077 4.55322736 2.68426686 3.15280830 4.57336359 12.38448330 5.55127363 4.56650141 6.84653806 0.75645512 4.58516845 11.00255619 7.95768969 4.57819413 4.07304301 0.75862056 4.58016156 13.77380514 7.96198897 4.57586355 9.62244783 5.55303512 4.55958809 8.23781818 3.15158065 4.56714869 6.84444396 5.55474794 4.55110450 11.00594440 3.14676634 4.57535048 8.23110983 7.97480750 4.55520873 1.30004487 0.75535325 4.58421640 5.45946712 7.95150131 4.58721229 9.61804700 0.75303246 4.58887612 6.84244838 3.93740351 6.82817329 5.45627737 1.54395009 6.88262825 4.05395475 3.93924537 6.83783466 8.23130702 1.54821183 6.88492340 5.45372505 6.35139356 6.84180962 15.15384310 8.75422019 6.88996283 13.75341867 6.35931387 6.84116494 12.38429022 8.75624544 6.88409627 2.68041981 1.54557035 6.88189410 12.37922390 3.95037826 6.87469607 10.99895495 1.54883372 6.88847302 9.62940858 3.94589924 6.85235564 9.61630247 8.75753733 6.87700342 8.24742548 6.38340297 6.79826789 6.84617346 8.75685255 6.88174622 11.00050112 6.35370705 6.87318419 8.24116274 4.04109137 9.45612171 8.25274073 5.47201371 8.69990601 5.55126953 4.88297798 9.58470071 4.69673665 6.18275909 9.57448617 7.67825313 4.88789330 9.31655624 4.72422288 5.27105999 9.23741137 8.47486501 3.19761550 11.09480644 6.41199308 4.38382138 11.56865593 7.86722207 4.44921879 11.54254914 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225889E+04 (-0.2538602E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.648509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403806.09206427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82631475 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00396906 eigenvalues EBANDS = 2470.52938367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.88898619 eV energy without entropy = 4225.88501713 energy(sigma->0) = 4225.88766317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329876E+04 (-0.3928762E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.648509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403806.09206427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82631475 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00225387 eigenvalues EBANDS = -1859.34495985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.98707253 eV energy without entropy = -103.98932640 energy(sigma->0) = -103.98782382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3228590E+03 (-0.3019334E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.648509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403806.09206427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82631475 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01079103 eigenvalues EBANDS = -2182.21249425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.84606976 eV energy without entropy = -426.85686080 energy(sigma->0) = -426.84966677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8594773E+01 (-0.8490364E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.648509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403806.09206427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82631475 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01080912 eigenvalues EBANDS = -2190.80728570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44084313 eV energy without entropy = -435.45165225 energy(sigma->0) = -435.44444617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.2942014E+00 (-0.2934342E+00) number of electron 674.0000009 magnetization 69.8700795 augmentation part 188.2981643 magnetization 53.6388073 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14399.648509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99528E+01 rms(broyden)= 0.99524E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65738169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403806.09206427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82631475 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01087603 eigenvalues EBANDS = -2191.10155402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73504453 eV energy without entropy = -435.74592056 energy(sigma->0) = -435.73866988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4662360E+02 (-0.1106728E+02) number of electron 674.0000009 magnetization 67.3871432 augmentation part 199.5718336 magnetization 49.9151809 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.890681 electrons x Angstroem Tr[quadrupol] -14386.080860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023209 eV added-field ion interaction 7.558137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74472E+01 rms(broyden)= 0.74463E+01 rms(prec ) = 0.80402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 0.8461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18723164 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -402959.21535318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39800456 PAW double counting = 52067.93549555 -50359.96097764 entropy T*S EENTRO = 0.00244933 eigenvalues EBANDS = -2913.57037156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.11144373 eV energy without entropy = -389.11389305 energy(sigma->0) = -389.11226017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.4342257E+03 (-0.4597953E+02) number of electron 674.0000008 magnetization 65.9873110 augmentation part 181.3667360 magnetization 45.5728142 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.769049 electrons x Angstroem Tr[quadrupol] -14407.803994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.340474 eV added-field ion interaction -77.637067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15328E+02 rms(broyden)= 0.15328E+02 rms(prec ) = 0.20669E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5665 0.9962 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.67476169 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403784.59551659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32370961 PAW double counting = 55718.34912256 -54040.44447658 entropy T*S EENTRO = -0.00817071 eigenvalues EBANDS = -2395.74868184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.33717428 eV energy without entropy = -823.32900357 energy(sigma->0) = -823.33445071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.3293798E+03 (-0.1046471E+02) number of electron 674.0000009 magnetization 62.9306281 augmentation part 194.9517513 magnetization 51.8340443 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.278038 electrons x Angstroem Tr[quadrupol] -14404.325091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047785 eV added-field ion interaction 29.911101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90413E+01 rms(broyden)= 0.90409E+01 rms(prec ) = 0.10160E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 1.3543 0.3240 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.51561929 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403609.38636795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.84915434 PAW double counting = 57611.55578504 -55957.05139796 entropy T*S EENTRO = 0.01312559 eigenvalues EBANDS = -2326.56532774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.95733180 eV energy without entropy = -493.97045740 energy(sigma->0) = -493.96170700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.6452528E+02 (-0.7094788E+01) number of electron 674.0000009 magnetization 60.0262604 augmentation part 199.8234782 magnetization 50.3058893 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.896669 electrons x Angstroem Tr[quadrupol] -14382.173284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023522 eV added-field ion interaction -26.336205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62970E+01 rms(broyden)= 0.62968E+01 rms(prec ) = 0.86500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 1.7223 0.6700 0.3448 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.29257701 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -402905.66963780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.89159608 PAW double counting = 60611.95430668 -58989.93670988 entropy T*S EENTRO = -0.00325917 eigenvalues EBANDS = -2883.07300429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.43205379 eV energy without entropy = -429.42879462 energy(sigma->0) = -429.43096740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.5988673E+02 (-0.3509161E+01) number of electron 674.0000009 magnetization 57.6447959 augmentation part 200.0237904 magnetization 42.7680860 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.616244 electrons x Angstroem Tr[quadrupol] -14408.797647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076422 eV added-field ion interaction -57.115486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25258E+01 rms(broyden)= 0.25257E+01 rms(prec ) = 0.32560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7351 1.8629 0.6846 0.6846 0.3228 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.46039543 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403569.02420101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.71812312 PAW double counting = 61227.68511878 -59600.75588083 entropy T*S EENTRO = -0.00942327 eigenvalues EBANDS = -2139.73153310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.54532328 eV energy without entropy = -369.53590001 energy(sigma->0) = -369.54218219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.5845109E+01 (-0.1420401E+01) number of electron 674.0000010 magnetization 56.2061955 augmentation part 201.3468698 magnetization 39.3935355 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.019570 electrons x Angstroem Tr[quadrupol] -14407.935098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.691566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33360E+01 rms(broyden)= 0.33353E+01 rms(prec ) = 0.42224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1537 0.6573 0.5304 0.5304 0.2997 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34385795 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403476.32719903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90051855 PAW double counting = 61864.83616317 -60243.15344377 entropy T*S EENTRO = -0.00300913 eigenvalues EBANDS = -2289.09939745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39043213 eV energy without entropy = -375.38742300 energy(sigma->0) = -375.38942909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.4203738E+01 (-0.3869741E+00) number of electron 674.0000010 magnetization 55.0524877 augmentation part 201.0977927 magnetization 38.8340164 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.382233 electrons x Angstroem Tr[quadrupol] -14404.798509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004274 eV added-field ion interaction 15.788398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18916E+01 rms(broyden)= 0.18915E+01 rms(prec ) = 0.23039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 2.1232 0.5946 0.5946 0.1209 0.5432 0.5432 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.43642733 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403418.70613767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29401495 PAW double counting = 62440.96143882 -60824.87228852 entropy T*S EENTRO = -0.00563394 eigenvalues EBANDS = -2351.40659237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.18669381 eV energy without entropy = -371.18105987 energy(sigma->0) = -371.18481583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) :-0.1909604E+01 (-0.1935982E+00) number of electron 674.0000010 magnetization 54.0307093 augmentation part 201.0224444 magnetization 38.7921254 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.366548 electrons x Angstroem Tr[quadrupol] -14400.820316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003931 eV added-field ion interaction 16.234152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14959E+01 rms(broyden)= 0.14959E+01 rms(prec ) = 0.15948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.0489 0.6699 0.6699 0.6051 0.6051 0.1209 0.2888 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.88252533 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403345.57493160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93832523 PAW double counting = 62382.56437953 -60765.67246293 entropy T*S EENTRO = -0.01115674 eigenvalues EBANDS = -2425.33505458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.09629817 eV energy without entropy = -373.08514143 energy(sigma->0) = -373.09257926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) :-0.2918351E+01 (-0.9771372E-01) number of electron 674.0000010 magnetization 52.8478587 augmentation part 200.9197713 magnetization 36.7905481 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.361450 electrons x Angstroem Tr[quadrupol] -14399.316028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003822 eV added-field ion interaction 14.929920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01 rms(prec ) = 0.10871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.0337 0.8688 0.8688 0.5124 0.5124 0.4972 0.1209 0.3041 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.57840187 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403319.93459798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.14242533 PAW double counting = 62197.25347693 -60577.83045998 entropy T*S EENTRO = -0.00594888 eigenvalues EBANDS = -2452.33002414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.01464926 eV energy without entropy = -376.00870037 energy(sigma->0) = -376.01266630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.3721735E+01 (-0.8025901E-01) number of electron 674.0000010 magnetization 48.5020637 augmentation part 200.8233275 magnetization 32.7753959 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.428648 electrons x Angstroem Tr[quadrupol] -14399.565749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005375 eV added-field ion interaction 27.936987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92932E+00 rms(broyden)= 0.92930E+00 rms(prec ) = 0.95882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 2.0722 1.3357 1.3357 0.6715 0.5485 0.5485 0.1209 0.3309 0.2962 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.58391530 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403319.08731509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.34305567 PAW double counting = 62142.93293099 -60522.36319400 entropy T*S EENTRO = -0.00962015 eigenvalues EBANDS = -2468.24823435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.73638405 eV energy without entropy = -379.72676390 energy(sigma->0) = -379.73317733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12181 total energy-change (2. order) :-0.9902658E+01 (-0.3033617E+00) number of electron 674.0000010 magnetization 46.5614600 augmentation part 200.5886296 magnetization 31.8972943 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.601700 electrons x Angstroem Tr[quadrupol] -14396.738055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010592 eV added-field ion interaction 42.806101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11052E+01 rms(broyden)= 0.11052E+01 rms(prec ) = 0.12316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 2.0946 1.2782 1.2782 0.8479 0.5710 0.5710 0.4503 0.1209 0.2992 0.2640 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.44781299 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403268.74734348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.72450144 PAW double counting = 62242.12909621 -60621.71242681 entropy T*S EENTRO = -0.00485462 eigenvalues EBANDS = -2536.58790507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.63904177 eV energy without entropy = -389.63418714 energy(sigma->0) = -389.63742356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.1202104E+01 (-0.9152169E-01) number of electron 674.0000010 magnetization 45.4504133 augmentation part 200.5078226 magnetization 30.9792622 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.639155 electrons x Angstroem Tr[quadrupol] -14395.889527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011951 eV added-field ion interaction 43.563694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90199E+00 rms(broyden)= 0.90197E+00 rms(prec ) = 0.10389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.9376 1.7022 1.0289 1.0289 0.5820 0.5820 0.5613 0.1209 0.3015 0.2753 0.2753 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.20404650 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403261.25944729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43812253 PAW double counting = 62228.54665865 -60607.80730423 entropy T*S EENTRO = -0.00964452 eigenvalues EBANDS = -2546.06565464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.84114542 eV energy without entropy = -390.83150090 energy(sigma->0) = -390.83793058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.1609256E+01 (-0.3278362E-01) number of electron 674.0000010 magnetization 43.6913528 augmentation part 200.3870483 magnetization 29.6812357 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.640592 electrons x Angstroem Tr[quadrupol] -14396.605869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012005 eV added-field ion interaction 43.661643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70380E+00 rms(broyden)= 0.70379E+00 rms(prec ) = 0.76956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 2.0253 2.0253 0.9938 0.9938 0.5719 0.5719 0.5724 0.5724 0.1209 0.3044 0.3243 0.2286 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.30194147 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403281.12518682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.27474714 PAW double counting = 62148.03546256 -60526.46125458 entropy T*S EENTRO = -0.00901461 eigenvalues EBANDS = -2527.57917374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.45040099 eV energy without entropy = -392.44138638 energy(sigma->0) = -392.44739612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.2823142E+01 (-0.4810398E-01) number of electron 674.0000010 magnetization 40.5365025 augmentation part 200.3550138 magnetization 27.2261374 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.629021 electrons x Angstroem Tr[quadrupol] -14396.800756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011575 eV added-field ion interaction 42.872998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67185E+00 rms(broyden)= 0.67184E+00 rms(prec ) = 0.72343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7547 2.2213 2.2213 1.0783 1.0783 0.5618 0.5618 0.6978 0.6978 0.1209 0.3080 0.3080 0.2822 0.2333 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.51372585 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403287.08133551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.23401870 PAW double counting = 62054.16012027 -60432.01072079 entropy T*S EENTRO = -0.01513566 eigenvalues EBANDS = -2522.18629383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.27354338 eV energy without entropy = -395.25840772 energy(sigma->0) = -395.26849816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.3298821E+01 (-0.8586507E-01) number of electron 674.0000010 magnetization 36.5123493 augmentation part 200.3827879 magnetization 24.2987023 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.602721 electrons x Angstroem Tr[quadrupol] -14396.650272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010628 eV added-field ion interaction 37.483824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64991E+00 rms(broyden)= 0.64990E+00 rms(prec ) = 0.71287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 2.5130 2.5130 1.2522 1.2522 0.5656 0.5656 0.7187 0.7187 0.5005 0.1209 0.3199 0.2958 0.2688 0.1956 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.12550048 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403289.26991414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.91504175 PAW double counting = 61967.85238390 -60345.49364225 entropy T*S EENTRO = -0.01548986 eigenvalues EBANDS = -2515.79832230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.57236484 eV energy without entropy = -398.55687498 energy(sigma->0) = -398.56720156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12512 total energy-change (2. order) :-0.3968890E+01 (-0.1200011E+00) number of electron 674.0000010 magnetization 30.3720234 augmentation part 200.3095801 magnetization 19.4859402 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.507872 electrons x Angstroem Tr[quadrupol] -14397.193483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007546 eV added-field ion interaction 27.039170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59108E+00 rms(broyden)= 0.59107E+00 rms(prec ) = 0.65970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 3.9172 2.2921 1.4184 1.4184 0.7741 0.7741 0.5699 0.5699 0.5796 0.1209 0.3447 0.3447 0.3010 0.2460 0.1955 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.68392740 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403309.28869972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.06576072 PAW double counting = 61879.66545849 -60256.73784675 entropy T*S EENTRO = -0.01370673 eigenvalues EBANDS = -2487.02822604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.54125504 eV energy without entropy = -402.52754831 energy(sigma->0) = -402.53668613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13257 total energy-change (2. order) :-0.5261113E+01 (-0.2186527E+00) number of electron 674.0000010 magnetization 25.6010701 augmentation part 200.0576934 magnetization 16.9139007 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.306757 electrons x Angstroem Tr[quadrupol] -14399.302270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002753 eV added-field ion interaction 15.416522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47523E+00 rms(broyden)= 0.47522E+00 rms(prec ) = 0.51324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 5.1946 2.1779 1.5073 1.5073 0.8063 0.8063 0.5696 0.5696 0.5298 0.5298 0.1209 0.3219 0.2944 0.2944 0.2466 0.1958 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.06607231 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403360.29290831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10563794 PAW double counting = 61767.48894677 -60143.58057543 entropy T*S EENTRO = -0.01669965 eigenvalues EBANDS = -2426.68491940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80236819 eV energy without entropy = -407.78566854 energy(sigma->0) = -407.79680164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12527 total energy-change (2. order) :-0.3152255E+01 (-0.1106475E+00) number of electron 674.0000010 magnetization 23.3269682 augmentation part 199.9375718 magnetization 16.6914384 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.145297 electrons x Angstroem Tr[quadrupol] -14401.157434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction 6.001600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49907E+00 rms(broyden)= 0.49906E+00 rms(prec ) = 0.52231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 5.4439 2.1966 1.5325 1.5325 0.7951 0.7951 0.5691 0.5691 0.5376 0.5376 0.1209 0.3178 0.2886 0.2691 0.2691 0.2092 0.1968 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.65328641 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403395.68395114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55580889 PAW double counting = 61720.35669073 -60096.42034509 entropy T*S EENTRO = -0.02733872 eigenvalues EBANDS = -2382.50085166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95462300 eV energy without entropy = -410.92728428 energy(sigma->0) = -410.94551010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.1136976E+01 (-0.2304025E-01) number of electron 674.0000010 magnetization 23.2217010 augmentation part 199.9209705 magnetization 17.6762476 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.042317 electrons x Angstroem Tr[quadrupol] -14402.127263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.621655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50074E+00 rms(broyden)= 0.50074E+00 rms(prec ) = 0.52301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 5.3843 2.1840 1.5239 1.5239 0.8036 0.8036 0.5691 0.5691 0.5435 0.5435 0.1209 0.3163 0.2919 0.2919 0.2591 0.2131 0.1945 0.2017 0.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27390631 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403409.03541647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56868208 PAW double counting = 61685.49351819 -60061.56267046 entropy T*S EENTRO = -0.02946025 eigenvalues EBANDS = -2364.91223615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09159918 eV energy without entropy = -412.06213893 energy(sigma->0) = -412.08177910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.6565994E-01 (-0.1630774E-02) number of electron 674.0000010 magnetization 23.5366228 augmentation part 199.9214232 magnetization 18.0465062 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.037353 electrons x Angstroem Tr[quadrupol] -14402.186015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.319987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49876E+00 rms(broyden)= 0.49876E+00 rms(prec ) = 0.52119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 5.3565 2.1769 1.5222 1.5222 0.8071 0.8071 0.5690 0.5690 0.3382 0.5453 0.5453 0.1209 0.3140 0.2871 0.2871 0.2801 0.2272 0.1953 0.2056 0.0953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97225023 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403409.65038327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50908784 PAW double counting = 61683.44887900 -60059.52020939 entropy T*S EENTRO = -0.02951643 eigenvalues EBANDS = -2363.99944468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15725912 eV energy without entropy = -412.12774269 energy(sigma->0) = -412.14742031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) : 0.1004551E+00 (-0.3617907E-03) number of electron 674.0000010 magnetization 25.8443051 augmentation part 199.9266226 magnetization 20.1626500 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.048755 electrons x Angstroem Tr[quadrupol] -14402.051108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.722930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48953E+00 rms(broyden)= 0.48953E+00 rms(prec ) = 0.51185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 5.6905 2.0780 2.0673 1.5337 1.5337 0.8521 0.8521 0.5680 0.5680 0.6908 0.6908 0.4092 0.4092 0.1209 0.3026 0.3026 0.2843 0.2457 0.1957 0.2074 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37516411 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403407.90793983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60080950 PAW double counting = 61690.84842852 -60066.94927025 entropy T*S EENTRO = -0.02977579 eigenvalues EBANDS = -2366.10629790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.05680405 eV energy without entropy = -412.02702826 energy(sigma->0) = -412.04687879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14542 total energy-change (2. order) : 0.3024996E+00 (-0.9200394E-02) number of electron 674.0000010 magnetization 28.4984433 augmentation part 199.9953627 magnetization 21.1952421 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.080875 electrons x Angstroem Tr[quadrupol] -14401.366413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 2.616687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46251E+00 rms(broyden)= 0.46251E+00 rms(prec ) = 0.49226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 6.0409 3.3027 2.0249 1.5687 1.5687 0.9028 0.9028 0.7110 0.7110 0.5682 0.5682 0.4490 0.4490 0.1209 0.3207 0.3207 0.3029 0.2848 0.2455 0.1957 0.2073 0.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26879957 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403398.24979664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01277635 PAW double counting = 61743.05254980 -60119.50011839 entropy T*S EENTRO = -0.02120679 eigenvalues EBANDS = -2376.42938596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75430447 eV energy without entropy = -411.73309768 energy(sigma->0) = -411.74723554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15040 total energy-change (2. order) : 0.3591579E+00 (-0.1277181E-01) number of electron 674.0000010 magnetization 33.2358987 augmentation part 200.0313467 magnetization 24.4900328 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.092149 electrons x Angstroem Tr[quadrupol] -14400.874282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 2.981454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47142E+00 rms(broyden)= 0.47141E+00 rms(prec ) = 0.49423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 6.3415 5.5558 2.0569 1.5969 1.5969 0.9992 0.9992 0.5687 0.5687 0.6819 0.6819 0.5478 0.5478 0.1209 0.3397 0.3397 0.2998 0.2954 0.1957 0.2072 0.2451 0.2370 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63350885 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403392.40303079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59013507 PAW double counting = 61787.74774654 -60164.40552548 entropy T*S EENTRO = -0.01002702 eigenvalues EBANDS = -2382.66003130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39514655 eV energy without entropy = -411.38511953 energy(sigma->0) = -411.39180421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15787 total energy-change (2. order) : 0.8106199E+00 (-0.1958136E-01) number of electron 674.0000010 magnetization 32.2158029 augmentation part 200.0407896 magnetization 22.1229155 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.136245 electrons x Angstroem Tr[quadrupol] -14400.022945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction 4.001678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65538E+00 rms(broyden)= 0.65537E+00 rms(prec ) = 0.66506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 6.6183 4.7113 2.0473 1.6093 1.6093 0.9932 0.9932 0.5686 0.5686 0.6890 0.6890 0.5411 0.5411 0.1209 0.3409 0.3409 0.3001 0.2955 0.2453 0.2374 0.1957 0.2072 0.1390 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65343844 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403385.06248460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85805243 PAW double counting = 61831.22017490 -60207.93407718 entropy T*S EENTRO = -0.00479706 eigenvalues EBANDS = -2391.42691118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58452666 eV energy without entropy = -410.57972960 energy(sigma->0) = -410.58292764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.3260280E+00 (-0.9503293E-03) number of electron 674.0000010 magnetization 21.9209475 augmentation part 200.0345055 magnetization 12.0426079 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.114100 electrons x Angstroem Tr[quadrupol] -14400.324605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction 3.351239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62527E+00 rms(broyden)= 0.62527E+00 rms(prec ) = 0.63796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 9.5571 2.0710 1.6203 1.6203 1.7108 1.7108 1.0105 1.0105 0.5687 0.5687 0.6796 0.6796 0.5695 0.5695 0.1209 0.3522 0.3522 0.3013 0.2968 0.2555 0.2458 0.1957 0.2072 0.2072 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00316208 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403388.43523890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47914788 PAW double counting = 61821.34542290 -60198.04320561 entropy T*S EENTRO = -0.00815617 eigenvalues EBANDS = -2387.36376442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91055465 eV energy without entropy = -410.90239848 energy(sigma->0) = -410.90783593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17340 total energy-change (2. order) :-0.1508829E+01 (-0.1097745E+00) number of electron 674.0000010 magnetization 17.1254623 augmentation part 199.9917940 magnetization 10.6411708 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.206155 electrons x Angstroem Tr[quadrupol] -14404.513052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001243 eV added-field ion interaction -5.439932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47243E+00 rms(broyden)= 0.47240E+00 rms(prec ) = 0.48134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 12.7316 1.8221 1.8221 2.0982 1.8499 1.8499 1.0587 1.0587 0.5684 0.5684 0.6499 0.6499 0.6551 0.6551 0.4268 0.4268 0.1209 0.3255 0.3001 0.3001 0.2518 0.2449 0.2073 0.1957 0.1983 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21112803 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403439.46586707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68124815 PAW double counting = 61701.48211357 -60078.08334732 entropy T*S EENTRO = -0.02554202 eigenvalues EBANDS = -2327.33119461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41938369 eV energy without entropy = -412.39384167 energy(sigma->0) = -412.41086968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15990 total energy-change (2. order) :-0.1340941E+01 (-0.2568408E-01) number of electron 674.0000010 magnetization 12.5707449 augmentation part 199.9429468 magnetization 8.4290546 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.349165 electrons x Angstroem Tr[quadrupol] -14406.203272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003567 eV added-field ion interaction -21.714942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52931E+00 rms(broyden)= 0.52930E+00 rms(prec ) = 0.53526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 15.2481 1.8154 1.8154 2.0532 1.9608 1.9608 1.0931 1.0931 0.7289 0.7289 0.5683 0.5683 0.5989 0.5989 0.4783 0.4783 0.1209 0.3278 0.3134 0.3134 0.2895 0.2492 0.2471 0.2072 0.1957 0.1969 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.93379474 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403462.92662082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20564679 PAW double counting = 61656.98219098 -60033.70929548 entropy T*S EENTRO = -0.02812190 eigenvalues EBANDS = -2287.32999696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76032506 eV energy without entropy = -413.73220316 energy(sigma->0) = -413.75095109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15153 total energy-change (2. order) :-0.7822424E+00 (-0.1251037E-01) number of electron 674.0000010 magnetization 8.3068230 augmentation part 199.9415684 magnetization 6.1731524 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.476375 electrons x Angstroem Tr[quadrupol] -14407.949338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006639 eV added-field ion interaction -21.098304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53002E+00 rms(broyden)= 0.53001E+00 rms(prec ) = 0.53607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 17.0646 2.0021 2.0021 1.9983 1.7540 1.7540 1.1285 1.1285 0.7699 0.7699 0.5683 0.5683 0.5783 0.5783 0.5384 0.5384 0.1209 0.3214 0.3214 0.3178 0.2852 0.2852 0.2527 0.2426 0.2072 0.1956 0.1956 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.54736057 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403470.96508787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21365082 PAW double counting = 61630.75852741 -60007.79029809 entropy T*S EENTRO = -0.00742767 eigenvalues EBANDS = -2279.41137023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54256748 eV energy without entropy = -414.53513981 energy(sigma->0) = -414.54009159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14313 total energy-change (2. order) :-0.5764618E+00 (-0.6787413E-02) number of electron 674.0000010 magnetization 7.5195780 augmentation part 199.9820895 magnetization 6.4073885 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.522125 electrons x Angstroem Tr[quadrupol] -14408.419331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007975 eV added-field ion interaction -34.029288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41618E+00 rms(broyden)= 0.41617E+00 rms(prec ) = 0.42415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 17.0896 2.0012 2.0012 1.9947 1.7552 1.7552 1.1292 1.1292 0.7691 0.7691 0.5682 0.5682 0.5802 0.5802 0.5338 0.5338 0.1209 0.3198 0.3184 0.3184 0.2841 0.2841 0.2535 0.2422 0.2072 0.1955 0.1955 0.1532 0.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.61504028 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403472.67343474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49119460 PAW double counting = 61603.94723248 -59981.19547297 entropy T*S EENTRO = 0.01549893 eigenvalues EBANDS = -2264.43116540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11902924 eV energy without entropy = -415.13452817 energy(sigma->0) = -415.12419555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.2894772E+00 (-0.4739575E-03) number of electron 674.0000010 magnetization 7.1965310 augmentation part 199.9937668 magnetization 6.1723429 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.510035 electrons x Angstroem Tr[quadrupol] -14408.143377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007610 eV added-field ion interaction -39.328327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37354E+00 rms(broyden)= 0.37354E+00 rms(prec ) = 0.38219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 17.1224 2.0031 2.0031 1.9774 1.7808 1.7808 1.1253 1.1253 0.7528 0.7528 0.5681 0.5681 0.5919 0.5919 0.4978 0.4978 0.3384 0.3384 0.1209 0.3204 0.3204 0.3169 0.2728 0.2728 0.2545 0.2414 0.2072 0.1957 0.1957 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.31636598 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403469.52538887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16721128 PAW double counting = 61603.78373706 -59981.11257639 entropy T*S EENTRO = 0.01726863 eigenvalues EBANDS = -2262.16720172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40850645 eV energy without entropy = -415.42577507 energy(sigma->0) = -415.41426266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.8755680E-01 (-0.3255543E-03) number of electron 674.0000010 magnetization 5.8634701 augmentation part 200.0071421 magnetization 4.8747467 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.489548 electrons x Angstroem Tr[quadrupol] -14407.815291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007011 eV added-field ion interaction -40.669874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34831E+00 rms(broyden)= 0.34831E+00 rms(prec ) = 0.35611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 18.8685 2.0974 2.0974 1.8731 1.6907 1.6907 1.2437 1.2437 1.0878 1.0878 0.5684 0.5684 0.6755 0.6755 0.6695 0.6695 0.5179 0.5179 0.1209 0.3434 0.3434 0.3062 0.2896 0.2896 0.2497 0.2449 0.2072 0.1532 0.1959 0.1959 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.97541866 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403462.46731010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04671770 PAW double counting = 61612.35946852 -59989.80696769 entropy T*S EENTRO = 0.01737745 eigenvalues EBANDS = -2267.73284537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49606325 eV energy without entropy = -415.51344070 energy(sigma->0) = -415.50185573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13912 total energy-change (2. order) :-0.2688240E+00 (-0.2511881E-02) number of electron 674.0000010 magnetization 3.8782628 augmentation part 200.0595737 magnetization 3.0067349 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.450217 electrons x Angstroem Tr[quadrupol] -14407.120955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005930 eV added-field ion interaction -37.402435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25716E+00 rms(broyden)= 0.25716E+00 rms(prec ) = 0.26607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 21.5120 2.3907 2.3907 1.7554 1.7554 1.7176 1.3351 1.3351 1.0808 1.0808 0.7123 0.7123 0.5684 0.5684 0.6681 0.6681 0.5401 0.5401 0.1209 0.3590 0.3590 0.3089 0.3089 0.2963 0.2650 0.2470 0.2461 0.2072 0.1959 0.1959 0.1532 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.24393915 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403433.88686237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62684154 PAW double counting = 61640.99231174 -60018.89918761 entropy T*S EENTRO = 0.01338347 eigenvalues EBANDS = -2298.96739079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76488729 eV energy without entropy = -415.77827077 energy(sigma->0) = -415.76934845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13729 total energy-change (2. order) :-0.1315776E+00 (-0.2221716E-02) number of electron 674.0000010 magnetization 3.1841761 augmentation part 200.1111663 magnetization 2.5804546 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.426667 electrons x Angstroem Tr[quadrupol] -14406.995935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005326 eV added-field ion interaction -34.172926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16575E+00 rms(broyden)= 0.16575E+00 rms(prec ) = 0.17751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 22.0229 2.7072 2.7072 1.8691 1.8691 1.3397 1.3397 1.5149 1.0845 1.0845 0.7807 0.7807 0.5685 0.5685 0.5983 0.5983 0.6114 0.6114 0.5106 0.1209 0.3538 0.3499 0.3146 0.2956 0.2956 0.2525 0.2525 0.2441 0.2072 0.1959 0.1959 0.1532 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.47405226 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403412.91936121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33282581 PAW double counting = 61648.13853248 -60026.37028171 entropy T*S EENTRO = 0.00525948 eigenvalues EBANDS = -2322.66956954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89646485 eV energy without entropy = -415.90172433 energy(sigma->0) = -415.89821801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.1424137E+00 (-0.9721797E-03) number of electron 674.0000010 magnetization 2.7347328 augmentation part 200.1358314 magnetization 2.2623682 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.378129 electrons x Angstroem Tr[quadrupol] -14406.564450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004183 eV added-field ion interaction -26.900792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12920E+00 rms(broyden)= 0.12920E+00 rms(prec ) = 0.14342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 22.0599 3.0174 3.0174 1.9243 1.9243 1.3495 1.3495 1.3935 1.0743 1.0743 0.8415 0.8415 0.5685 0.5685 0.6497 0.6497 0.5908 0.5908 0.5706 0.1209 0.3966 0.3513 0.3513 0.3065 0.2976 0.2976 0.2551 0.2482 0.2455 0.2072 0.1959 0.1959 0.1532 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.74732879 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403390.28724704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06968360 PAW double counting = 61666.05531022 -60044.54405374 entropy T*S EENTRO = 0.00279891 eigenvalues EBANDS = -2352.19477684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03887851 eV energy without entropy = -416.04167742 energy(sigma->0) = -416.03981148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12593 total energy-change (2. order) :-0.1977877E+00 (-0.1302745E-02) number of electron 674.0000010 magnetization 2.0973131 augmentation part 200.1592320 magnetization 1.7264091 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.298927 electrons x Angstroem Tr[quadrupol] -14405.557278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002614 eV added-field ion interaction -20.374330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91849E-01 rms(broyden)= 0.91846E-01 rms(prec ) = 0.99762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 22.5351 3.1692 3.1692 1.9065 1.9065 1.3613 1.3613 1.4836 1.1337 1.1337 0.9370 0.9370 0.5685 0.5685 0.6906 0.6906 0.6019 0.6019 0.5400 0.5400 0.1209 0.3549 0.3549 0.3137 0.3032 0.2916 0.2916 0.2498 0.2498 0.2444 0.1532 0.2072 0.1959 0.1959 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.27535977 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403357.99839019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74012804 PAW double counting = 61689.40971293 -60068.15157826 entropy T*S EENTRO = 0.00098325 eigenvalues EBANDS = -2390.62495932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23666619 eV energy without entropy = -416.23764944 energy(sigma->0) = -416.23699394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.1263359E+00 (-0.7629999E-03) number of electron 674.0000010 magnetization 1.5690266 augmentation part 200.1760009 magnetization 1.3248300 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.246543 electrons x Angstroem Tr[quadrupol] -14404.701981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001778 eV added-field ion interaction -15.332790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74508E-01 rms(broyden)= 0.74506E-01 rms(prec ) = 0.78833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 22.9181 3.2115 3.2115 1.8152 1.7727 1.7727 1.3677 1.3677 1.1525 1.1525 1.0004 1.0004 0.5685 0.5685 0.6977 0.6977 0.6004 0.6004 0.5548 0.5548 0.1209 0.3592 0.3502 0.3502 0.3156 0.2962 0.2962 0.2649 0.2496 0.2449 0.2406 0.1532 0.2072 0.1959 0.1959 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31773554 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403330.54381516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51491892 PAW double counting = 61687.90967692 -60066.65839277 entropy T*S EENTRO = -0.00055044 eigenvalues EBANDS = -2423.01465266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36300206 eV energy without entropy = -416.36245161 energy(sigma->0) = -416.36281858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.7660549E-01 (-0.3745355E-03) number of electron 674.0000010 magnetization 1.0565020 augmentation part 200.1822678 magnetization 0.9098155 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.217928 electrons x Angstroem Tr[quadrupol] -14404.199023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001389 eV added-field ion interaction -12.902935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63159E-01 rms(broyden)= 0.63158E-01 rms(prec ) = 0.69005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 23.2714 3.3434 3.3434 2.1560 1.7011 1.7011 1.3720 1.3720 1.0676 1.0676 1.1009 1.1009 0.5685 0.5685 0.6862 0.6862 0.6826 0.6263 0.6263 0.4874 0.4874 0.1209 0.3608 0.3608 0.3218 0.2985 0.2985 0.2882 0.2501 0.2501 0.2446 0.1532 0.2072 0.1721 0.1956 0.1956 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.74797886 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403315.36961050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38826766 PAW double counting = 61677.88931375 -60056.54816417 entropy T*S EENTRO = -0.00097245 eigenvalues EBANDS = -2440.65849827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43960754 eV energy without entropy = -416.43863509 energy(sigma->0) = -416.43928339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) :-0.6908222E-01 (-0.3870394E-03) number of electron 674.0000010 magnetization 0.2299476 augmentation part 200.1875429 magnetization 0.1752143 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.183452 electrons x Angstroem Tr[quadrupol] -14403.613363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction -10.314341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53524E-01 rms(broyden)= 0.53523E-01 rms(prec ) = 0.59999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 23.6157 3.5960 3.5960 2.3262 1.7633 1.7633 1.3720 1.3720 1.1291 1.1291 1.0566 0.9765 0.9765 0.5685 0.5685 0.6687 0.6687 0.6396 0.6396 0.5221 0.5221 0.1209 0.3841 0.3563 0.3563 0.3071 0.2979 0.2979 0.2745 0.2488 0.2488 0.2442 0.2072 0.1959 0.1959 0.1532 0.1721 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33697785 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403299.18144861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26924201 PAW double counting = 61671.86163901 -60050.45216914 entropy T*S EENTRO = -0.00151049 eigenvalues EBANDS = -2459.45349797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50868977 eV energy without entropy = -416.50717928 energy(sigma->0) = -416.50818627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12699 total energy-change (2. order) :-0.9922267E-01 (-0.1215092E-02) number of electron 674.0000010 magnetization -0.0635639 augmentation part 200.1967615 magnetization 0.0233914 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.102466 electrons x Angstroem Tr[quadrupol] -14402.206693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -5.455331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41650E-01 rms(broyden)= 0.41648E-01 rms(prec ) = 0.45539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 23.7331 4.2684 2.9308 2.9308 1.7819 1.7819 1.3706 1.3706 1.4371 1.1741 1.1741 0.9680 0.9680 0.5685 0.5685 0.7093 0.7093 0.6580 0.6580 0.5963 0.5228 0.5228 0.1209 0.3625 0.3625 0.3252 0.3100 0.2958 0.2958 0.2687 0.2479 0.2479 0.2441 0.2072 0.1959 0.1959 0.1532 0.1721 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19666517 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403264.10824591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07491672 PAW double counting = 61673.47375240 -60052.02360699 entropy T*S EENTRO = -0.00133170 eigenvalues EBANDS = -2499.33213973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60791244 eV energy without entropy = -416.60658074 energy(sigma->0) = -416.60746854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12124 total energy-change (2. order) :-0.8917710E-01 (-0.7977642E-03) number of electron 674.0000010 magnetization 0.0745002 augmentation part 200.2048171 magnetization 0.1997573 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.042933 electrons x Angstroem Tr[quadrupol] -14400.944069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -2.029575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43642E-01 rms(broyden)= 0.43640E-01 rms(prec ) = 0.45517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 23.5595 5.5627 2.8833 2.8833 1.8552 1.7471 1.7471 1.3714 1.3714 1.0797 1.0797 1.0281 1.0281 0.7559 0.7559 0.5685 0.5685 0.6645 0.6645 0.6371 0.5128 0.5128 0.1209 0.3976 0.3976 0.3379 0.3379 0.3045 0.2949 0.2949 0.2648 0.2482 0.2482 0.2439 0.2072 0.1959 0.1959 0.1532 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62267448 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.89828394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92245735 PAW double counting = 61686.57898840 -60065.18715604 entropy T*S EENTRO = -0.00105638 eigenvalues EBANDS = -2531.84679099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69708954 eV energy without entropy = -416.69603316 energy(sigma->0) = -416.69673741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.3031211E-01 (-0.4259096E-03) number of electron 674.0000010 magnetization 0.2149444 augmentation part 200.2056009 magnetization 0.2858597 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.017850 electrons x Angstroem Tr[quadrupol] -14400.207979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.790543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39960E-01 rms(broyden)= 0.39960E-01 rms(prec ) = 0.42441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 23.3899 6.2994 3.0910 3.0910 1.9520 1.7050 1.7050 1.3722 1.3722 1.0906 1.0906 1.0047 1.0047 0.8867 0.8867 0.5685 0.5685 0.6632 0.6632 0.5663 0.5663 0.5568 0.5568 0.1209 0.3671 0.3525 0.3525 0.3060 0.2969 0.2969 0.2900 0.2621 0.2479 0.2479 0.2437 0.2072 0.1959 0.1959 0.1532 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86175079 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403220.42209515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87394012 PAW double counting = 61695.20118989 -60073.83764544 entropy T*S EENTRO = -0.00139711 eigenvalues EBANDS = -2547.51522235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72740165 eV energy without entropy = -416.72600454 energy(sigma->0) = -416.72693595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.4135490E-01 (-0.3105396E-03) number of electron 674.0000010 magnetization 0.0908621 augmentation part 200.2027354 magnetization 0.1000547 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.019843 electrons x Angstroem Tr[quadrupol] -14399.925581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.819625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31226E-01 rms(broyden)= 0.31226E-01 rms(prec ) = 0.33407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 23.3752 7.5034 3.1805 3.1805 1.9152 1.6608 1.6608 1.3721 1.3721 1.2232 1.2232 1.0390 1.0390 0.9320 0.9320 0.5685 0.5685 0.6695 0.6695 0.6035 0.6035 0.5531 0.5531 0.4477 0.1209 0.3676 0.3676 0.3266 0.3077 0.2961 0.2961 0.2758 0.2545 0.2511 0.2462 0.2436 0.2072 0.1959 0.1959 0.1532 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83266674 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403216.65710074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83412908 PAW double counting = 61694.31370669 -60072.93241991 entropy T*S EENTRO = -0.00149488 eigenvalues EBANDS = -2551.27032109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76875654 eV energy without entropy = -416.76726166 energy(sigma->0) = -416.76825825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.6690902E-01 (-0.2782101E-03) number of electron 674.0000010 magnetization -0.1121369 augmentation part 200.2024864 magnetization -0.1014647 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024671 electrons x Angstroem Tr[quadrupol] -14399.735714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.945439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25609E-01 rms(broyden)= 0.25609E-01 rms(prec ) = 0.28004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 23.4093 9.0478 3.2873 3.2873 1.8005 1.8005 1.6281 1.6281 1.3722 1.3722 1.1198 1.0588 1.0588 0.9484 0.9484 0.5685 0.5685 0.6647 0.6647 0.6443 0.6290 0.6290 0.5422 0.5422 0.1209 0.3728 0.3728 0.3520 0.3208 0.3088 0.2950 0.2950 0.2688 0.2485 0.2485 0.2473 0.2430 0.2072 0.1959 0.1959 0.1532 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70684707 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403213.64714470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76188158 PAW double counting = 61691.85141150 -60070.47555724 entropy T*S EENTRO = -0.00163524 eigenvalues EBANDS = -2554.14354611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83566557 eV energy without entropy = -416.83403032 energy(sigma->0) = -416.83512048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.6126818E-01 (-0.1997939E-03) number of electron 674.0000010 magnetization -0.1090018 augmentation part 200.2001312 magnetization -0.0646710 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.036520 electrons x Angstroem Tr[quadrupol] -14399.662563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.399519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20944E-01 rms(broyden)= 0.20943E-01 rms(prec ) = 0.22651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 23.2834 9.7978 3.3013 3.3013 1.8908 1.8908 1.6500 1.6500 1.3721 1.3721 1.0790 1.0790 1.1200 0.9679 0.9679 0.7990 0.5685 0.5685 0.6653 0.6653 0.5830 0.5830 0.6014 0.5105 0.5105 0.1209 0.3729 0.3729 0.3401 0.3225 0.3062 0.2956 0.2956 0.1532 0.2687 0.2490 0.2490 0.2455 0.2432 0.2072 0.1959 0.1959 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25274577 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403213.19674725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70923543 PAW double counting = 61687.36436605 -60065.96336653 entropy T*S EENTRO = -0.00150392 eigenvalues EBANDS = -2554.17374089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89693375 eV energy without entropy = -416.89542983 energy(sigma->0) = -416.89643244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.2026946E-01 (-0.5503392E-04) number of electron 674.0000010 magnetization -0.0830089 augmentation part 200.1966452 magnetization -0.0380689 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.046565 electrons x Angstroem Tr[quadrupol] -14399.709407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -1.784477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15202E-01 rms(broyden)= 0.15202E-01 rms(prec ) = 0.16398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 23.5716 9.4520 2.8303 2.0731 2.0731 1.4169 1.4169 1.6602 1.6602 1.3623 1.1013 0.9185 0.9185 0.7318 0.7318 0.6649 0.6649 0.5540 0.4905 0.4905 0.4773 0.4151 0.4151 0.3672 0.3359 0.3150 0.2989 0.2989 0.1564 0.1671 0.1778 0.1721 0.2048 0.1957 0.1957 0.2682 0.2497 0.2479 0.2468 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86776306 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403215.52389003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70549811 PAW double counting = 61686.08751923 -60064.66532896 entropy T*S EENTRO = -0.00139793 eigenvalues EBANDS = -2551.49944426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91720321 eV energy without entropy = -416.91580528 energy(sigma->0) = -416.91673723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.5828721E-02 (-0.9039534E-04) number of electron 674.0000010 magnetization -0.1119011 augmentation part 200.1923939 magnetization -0.0744760 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.075870 electrons x Angstroem Tr[quadrupol] -14399.986499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -3.133879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10633E-01 rms(broyden)= 0.10631E-01 rms(prec ) = 0.12166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 23.5940 10.0894 2.8448 2.1077 2.1077 1.4137 1.4137 1.6868 1.6868 1.2895 1.2895 0.9420 0.9420 0.8062 0.8062 0.6659 0.6659 0.4969 0.4969 0.5322 0.5322 0.4740 0.4089 0.4089 0.3548 0.3300 0.3125 0.2989 0.2989 0.1563 0.1671 0.1721 0.1778 0.2047 0.1957 0.1957 0.2679 0.2497 0.2475 0.2470 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51825641 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403223.58542528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72822311 PAW double counting = 61683.23456085 -60061.79493054 entropy T*S EENTRO = -0.00136106 eigenvalues EBANDS = -2542.13443301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92303193 eV energy without entropy = -416.92167087 energy(sigma->0) = -416.92257824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.3715811E-01 (-0.4274857E-04) number of electron 674.0000010 magnetization -0.1056105 augmentation part 200.1899868 magnetization -0.0637247 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.085737 electrons x Angstroem Tr[quadrupol] -14400.027775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.541430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89292E-02 rms(broyden)= 0.89288E-02 rms(prec ) = 0.10387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 23.6729 11.1974 2.8655 2.6692 1.4114 1.4114 1.7749 1.7749 1.6264 1.6264 1.3772 0.9398 0.9398 0.9615 0.7269 0.7269 0.6670 0.6670 0.5226 0.5226 0.5519 0.4595 0.4291 0.4291 0.3718 0.1564 0.1671 0.1784 0.1722 0.2051 0.1957 0.1957 0.3335 0.3251 0.2993 0.2993 0.2866 0.2679 0.2499 0.2478 0.2468 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11065904 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403225.37166504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70163881 PAW double counting = 61683.98189654 -60062.54555877 entropy T*S EENTRO = -0.00137336 eigenvalues EBANDS = -2539.94786484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96019004 eV energy without entropy = -416.95881668 energy(sigma->0) = -416.95973225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.2593380E-01 (-0.3516843E-04) number of electron 674.0000010 magnetization -0.0921282 augmentation part 200.1878885 magnetization -0.0551500 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093571 electrons x Angstroem Tr[quadrupol] -14400.067323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -3.865016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73201E-02 rms(broyden)= 0.73198E-02 rms(prec ) = 0.82074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 23.7121 11.6196 3.2370 2.7312 1.4126 1.4126 1.8280 1.8280 1.6477 1.6477 1.1510 1.1510 0.9401 0.9401 0.7700 0.7700 0.6682 0.6682 0.5463 0.5463 0.5465 0.4292 0.4292 0.4100 0.4100 0.3741 0.3404 0.1564 0.1670 0.1760 0.1722 0.2056 0.1957 0.1957 0.3147 0.3002 0.3002 0.2433 0.2499 0.2473 0.2469 0.2701 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78703129 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403226.93363922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68395925 PAW double counting = 61684.32949855 -60062.89184247 entropy T*S EENTRO = -0.00140957 eigenvalues EBANDS = -2538.07179924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98612384 eV energy without entropy = -416.98471427 energy(sigma->0) = -416.98565398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9355 total energy-change (2. order) :-0.7013773E-02 (-0.9902352E-05) number of electron 674.0000010 magnetization -0.0880561 augmentation part 200.1874231 magnetization -0.0569691 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.100667 electrons x Angstroem Tr[quadrupol] -14400.087941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -5.059154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57900E-02 rms(broyden)= 0.57898E-02 rms(prec ) = 0.65118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 23.7327 11.7456 3.5817 2.7197 1.4058 1.4058 1.8617 1.8617 1.6845 1.6845 1.1499 1.1499 0.9545 0.9545 0.7982 0.7982 0.6616 0.6616 0.5961 0.5961 0.5471 0.4848 0.4848 0.4190 0.4190 0.3758 0.1564 0.1670 0.1722 0.1765 0.3444 0.1957 0.1957 0.2055 0.3311 0.3116 0.2995 0.2995 0.2679 0.2613 0.2433 0.2489 0.2489 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.59285316 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403228.71717661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68209451 PAW double counting = 61683.60066582 -60062.16034946 entropy T*S EENTRO = -0.00141539 eigenvalues EBANDS = -2535.10188721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99313761 eV energy without entropy = -416.99172221 energy(sigma->0) = -416.99266581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8242 total energy-change (2. order) :-0.2389803E-02 (-0.3935990E-05) number of electron 674.0000010 magnetization -0.0339649 augmentation part 200.1878621 magnetization -0.0060855 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.105872 electrons x Angstroem Tr[quadrupol] -14400.108221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -5.952533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55272E-02 rms(broyden)= 0.55270E-02 rms(prec ) = 0.64379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 14.0160 11.6791 2.8182 2.5556 2.0516 1.5185 1.5185 1.2338 1.2338 1.3855 1.0998 1.0998 0.8404 0.8404 0.6995 0.6300 0.6300 0.5532 0.4967 0.4766 0.4766 0.4117 0.3891 0.3569 0.1563 0.1563 0.3287 0.1677 0.1721 0.1957 0.2044 0.3025 0.3025 0.2926 0.2684 0.2373 0.2442 0.2538 0.2485 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69944234 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403229.98296717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68162211 PAW double counting = 61682.67440122 -60061.23220077 entropy T*S EENTRO = -0.00141896 eigenvalues EBANDS = -2532.94648376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99552741 eV energy without entropy = -416.99410845 energy(sigma->0) = -416.99505442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8012 total energy-change (2. order) :-0.1768027E-02 (-0.4069669E-05) number of electron 674.0000010 magnetization -0.0310252 augmentation part 200.1882881 magnetization -0.0164350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.107851 electrons x Angstroem Tr[quadrupol] -14400.112866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -6.385573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28201E-02 rms(broyden)= 0.28199E-02 rms(prec ) = 0.33212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 14.1616 11.7847 3.1511 2.5857 2.0546 1.7738 1.7738 1.2424 1.2424 1.3387 1.1024 1.1024 0.8832 0.8832 0.6838 0.6838 0.6142 0.6142 0.5297 0.5297 0.4614 0.4614 0.4050 0.3726 0.1534 0.1534 0.3554 0.1676 0.1722 0.3287 0.1957 0.2052 0.3059 0.2986 0.2785 0.2683 0.2372 0.2491 0.2491 0.2443 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26639065 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403230.56356595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68119475 PAW double counting = 61682.39264044 -60060.94703774 entropy T*S EENTRO = -0.00144902 eigenvalues EBANDS = -2531.93754614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99729544 eV energy without entropy = -416.99584642 energy(sigma->0) = -416.99681243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7258 total energy-change (2. order) :-0.1376547E-02 (-0.2324828E-05) number of electron 674.0000010 magnetization -0.0246020 augmentation part 200.1885647 magnetization -0.0130023 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.112581 electrons x Angstroem Tr[quadrupol] -14400.148764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -7.001540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23192E-02 rms(broyden)= 0.23189E-02 rms(prec ) = 0.26928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 14.1231 11.9866 3.5889 2.5586 2.0082 1.8720 1.8720 1.2693 1.2693 1.3182 1.0970 1.0970 0.9691 0.9691 0.7398 0.7398 0.6214 0.6214 0.5440 0.5440 0.4470 0.4470 0.4276 0.1529 0.1529 0.3777 0.3777 0.1676 0.1722 0.3501 0.3287 0.1957 0.2049 0.3031 0.2989 0.2760 0.2678 0.2378 0.2439 0.2492 0.2492 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.65039324 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403231.82184897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68145374 PAW double counting = 61681.97470075 -60060.53025818 entropy T*S EENTRO = -0.00145738 eigenvalues EBANDS = -2530.06373276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99867199 eV energy without entropy = -416.99721460 energy(sigma->0) = -416.99818619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6712 total energy-change (2. order) :-0.8527387E-03 (-0.1222933E-05) number of electron 674.0000010 magnetization -0.0186343 augmentation part 200.1884116 magnetization -0.0096952 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.115786 electrons x Angstroem Tr[quadrupol] -14400.185845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -7.200880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17531E-02 rms(broyden)= 0.17528E-02 rms(prec ) = 0.19578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 14.1241 12.1182 3.9039 2.5570 1.9590 1.7666 1.7666 1.2911 1.2911 1.4695 1.2709 1.0920 1.0920 0.9151 0.9151 0.7086 0.6258 0.6258 0.6213 0.5580 0.4747 0.4747 0.4881 0.1530 0.1530 0.3955 0.3821 0.3599 0.1676 0.1722 0.1958 0.2053 0.3332 0.3223 0.3005 0.2990 0.2739 0.2673 0.2368 0.2492 0.2492 0.2441 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45103141 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403232.75186250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68239998 PAW double counting = 61682.05123161 -60060.60862168 entropy T*S EENTRO = -0.00146233 eigenvalues EBANDS = -2528.93431879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99952472 eV energy without entropy = -416.99806240 energy(sigma->0) = -416.99903728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6800 total energy-change (2. order) :-0.7668089E-03 (-0.1154578E-05) number of electron 674.0000010 magnetization -0.0150101 augmentation part 200.1883582 magnetization -0.0082201 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.118961 electrons x Angstroem Tr[quadrupol] -14400.105807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -9.527935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15020E-02 rms(broyden)= 0.15016E-02 rms(prec ) = 0.17958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 14.4799 11.9837 4.3627 2.5578 1.9986 1.9986 1.3113 1.3113 1.6387 1.6387 1.3105 1.1004 1.1004 0.9348 0.9348 0.7597 0.7251 0.6206 0.6206 0.4969 0.4969 0.5039 0.4696 0.1519 0.1519 0.4066 0.4066 0.3619 0.3619 0.1676 0.1721 0.1958 0.2051 0.3324 0.3169 0.2988 0.2971 0.2741 0.2672 0.2365 0.2492 0.2492 0.2440 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.12395481 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403233.42868223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68311186 PAW double counting = 61682.23274689 -60060.79092273 entropy T*S EENTRO = -0.00145655 eigenvalues EBANDS = -2525.93112118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00029153 eV energy without entropy = -416.99883499 energy(sigma->0) = -416.99980602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6287 total energy-change (2. order) :-0.4063820E-03 (-0.7144978E-06) number of electron 674.0000010 magnetization -0.0081606 augmentation part 200.1883129 magnetization -0.0026963 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.120742 electrons x Angstroem Tr[quadrupol] -14400.069452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -10.751283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10382E-02 rms(broyden)= 0.10378E-02 rms(prec ) = 0.10987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 11.9205 8.6062 4.1992 2.1922 2.1922 1.8732 1.8732 1.4937 1.1249 1.1249 1.1626 1.1626 0.8349 0.8349 0.6968 0.6892 0.6031 0.6031 0.5698 0.4699 0.4699 0.1352 0.1469 0.4061 0.1676 0.1721 0.3688 0.1959 0.3359 0.3351 0.3221 0.3106 0.2847 0.2847 0.2718 0.2682 0.2428 0.2430 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.90059401 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403233.90472430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68380896 PAW double counting = 61682.26533162 -60060.82353584 entropy T*S EENTRO = -0.00145531 eigenvalues EBANDS = -2524.23279464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00069791 eV energy without entropy = -416.99924260 energy(sigma->0) = -417.00021281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5296 total energy-change (2. order) :-0.1893553E-03 (-0.3540857E-06) number of electron 674.0000010 magnetization -0.0125615 augmentation part 200.1882356 magnetization -0.0092056 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.121539 electrons x Angstroem Tr[quadrupol] -14400.060829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -11.184898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93105E-03 rms(broyden)= 0.93052E-03 rms(prec ) = 0.10338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2277 11.9396 8.3146 4.1704 2.4298 2.0554 2.0245 2.0245 1.5224 1.1193 1.1193 1.1784 1.1784 0.8712 0.8712 0.7825 0.7062 0.6164 0.6164 0.6024 0.4673 0.4673 0.1011 0.4118 0.1502 0.1675 0.1721 0.1960 0.3689 0.3512 0.3413 0.3257 0.3198 0.3010 0.2794 0.2719 0.2700 0.2403 0.2424 0.2472 0.2509 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.46697358 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.17747109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68415485 PAW double counting = 61682.29569782 -60060.85390557 entropy T*S EENTRO = -0.00146180 eigenvalues EBANDS = -2523.52695265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00088727 eV energy without entropy = -416.99942547 energy(sigma->0) = -417.00040000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4475 total energy-change (2. order) :-0.1191622E-03 (-0.1663042E-06) number of electron 674.0000010 magnetization -0.0149935 augmentation part 200.1883085 magnetization -0.0110817 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.121866 electrons x Angstroem Tr[quadrupol] -14400.065339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -11.215008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90695E-03 rms(broyden)= 0.90643E-03 rms(prec ) = 0.99484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 12.1648 7.8999 4.1651 2.4177 2.0618 2.0618 2.0802 1.5262 1.3573 1.1868 1.1868 1.0386 1.0386 0.8314 0.8314 0.8119 0.5818 0.5818 0.6369 0.6369 0.4980 0.4556 0.1190 0.1481 0.3955 0.1675 0.1722 0.3680 0.1961 0.3404 0.3288 0.3288 0.3040 0.2816 0.2816 0.2306 0.2718 0.2692 0.2424 0.2515 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43686130 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.28425136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68386637 PAW double counting = 61682.22952680 -60060.78781307 entropy T*S EENTRO = -0.00146025 eigenvalues EBANDS = -2523.38981380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00100643 eV energy without entropy = -416.99954618 energy(sigma->0) = -417.00051968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5860 total energy-change (2. order) :-0.8799709E-04 (-0.2586475E-06) number of electron 674.0000010 magnetization -0.0152600 augmentation part 200.1883766 magnetization -0.0108822 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119356 electrons x Angstroem Tr[quadrupol] -14400.392002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -4.573978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21858E-02 rms(broyden)= 0.21855E-02 rms(prec ) = 0.31294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 12.0135 8.0443 5.1352 2.4301 2.0984 1.9740 1.7496 1.7496 1.4353 1.1119 1.1119 1.0979 1.0979 0.8566 0.8566 0.8144 0.6719 0.6719 0.5886 0.5886 0.0013 0.5035 0.4780 0.4261 0.1488 0.3887 0.1674 0.1722 0.3679 0.1960 0.3407 0.3237 0.3086 0.2270 0.3000 0.2816 0.2816 0.2678 0.2620 0.2389 0.2514 0.2438 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07790876 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.26478781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68350340 PAW double counting = 61682.20041180 -60060.75850559 entropy T*S EENTRO = -0.00145441 eigenvalues EBANDS = -2530.05024816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00109443 eV energy without entropy = -416.99964002 energy(sigma->0) = -417.00060963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3773 total energy-change (2. order) :-0.1157553E-04 (-0.8170796E-07) number of electron 674.0000010 magnetization -0.0077195 augmentation part 200.1883958 magnetization -0.0032810 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.118087 electrons x Angstroem Tr[quadrupol] -14400.555118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction -1.354387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32940E-02 rms(broyden)= 0.32938E-02 rms(prec ) = 0.48079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 11.9447 8.1787 5.4496 2.6800 2.3273 1.8607 1.8607 1.7674 1.7674 1.0985 1.0985 1.1496 1.1496 0.8636 0.8636 0.8462 0.0043 0.5955 0.5955 0.6675 0.6675 0.4828 0.4828 0.1467 0.4253 0.1674 0.1721 0.3750 0.3750 0.3720 0.1957 0.2191 0.3152 0.3152 0.3173 0.2949 0.3008 0.2774 0.2665 0.2665 0.2392 0.2470 0.2470 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29750914 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.27605629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68352460 PAW double counting = 61682.19976704 -60060.75789289 entropy T*S EENTRO = -0.00145157 eigenvalues EBANDS = -2533.25858361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00110600 eV energy without entropy = -416.99965443 energy(sigma->0) = -417.00062215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3857 total energy-change (2. order) :-0.4624786E-04 (-0.9503412E-07) number of electron 674.0000010 magnetization -0.0059898 augmentation part 200.1883239 magnetization -0.0035524 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.118721 electrons x Angstroem Tr[quadrupol] -14400.614842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -0.299005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27980E-02 rms(broyden)= 0.27978E-02 rms(prec ) = 0.41372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 11.5788 6.6862 4.0561 2.9347 1.9317 1.9317 1.4531 1.3486 1.3486 1.1031 1.1031 0.7662 0.7662 0.6667 0.6667 0.7399 0.7399 0.0030 0.5190 0.4576 0.4576 0.4075 0.4075 0.4023 0.3680 0.1721 0.1673 0.1957 0.2081 0.2081 0.3288 0.3191 0.3042 0.2821 0.2350 0.2719 0.2678 0.2537 0.2454 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35288633 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.39064508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68371155 PAW double counting = 61682.24624813 -60060.80423438 entropy T*S EENTRO = -0.00145438 eigenvalues EBANDS = -2534.19974200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00115225 eV energy without entropy = -416.99969788 energy(sigma->0) = -417.00066746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3877295E-04 (-0.3757797E-07) number of electron 674.0000010 magnetization -0.0046804 augmentation part 200.1882704 magnetization -0.0027468 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.119630 electrons x Angstroem Tr[quadrupol] -14400.635703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction 0.055637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17986E-02 rms(broyden)= 0.17983E-02 rms(prec ) = 0.26503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 11.6414 6.8581 4.2731 3.0013 1.8988 1.8988 1.5526 1.3324 1.3324 1.1209 1.1209 0.8045 0.8045 0.7143 0.7143 0.6473 0.6473 0.5485 0.5485 0.0038 0.5169 0.4368 0.4368 0.4037 0.3665 0.3665 0.3712 0.1720 0.1673 0.1963 0.2062 0.3137 0.3043 0.2907 0.2740 0.2704 0.2324 0.2554 0.2469 0.2469 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70752186 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.42914538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68376757 PAW double counting = 61682.26556584 -60060.82361558 entropy T*S EENTRO = -0.00145843 eigenvalues EBANDS = -2534.51590450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00119103 eV energy without entropy = -416.99973260 energy(sigma->0) = -417.00070488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4116 total energy-change (2. order) :-0.2989886E-04 (-0.8572259E-07) number of electron 674.0000010 magnetization -0.0002200 augmentation part 200.1882402 magnetization 0.0013085 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.120484 electrons x Angstroem Tr[quadrupol] -14400.642163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction 0.056034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13186E-02 rms(broyden)= 0.13182E-02 rms(prec ) = 0.19256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 11.5910 7.1131 4.1695 2.9969 2.0094 1.7737 1.6848 1.3773 1.3773 1.0727 1.0727 0.9976 0.8296 0.6571 0.6571 0.7227 0.7227 0.6950 0.0035 0.5316 0.5316 0.5186 0.4091 0.4091 0.3735 0.3735 0.3664 0.1720 0.1673 0.1904 0.1966 0.3188 0.3188 0.3053 0.2322 0.2814 0.2692 0.2692 0.2548 0.2473 0.2473 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70791333 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.53838804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68391643 PAW double counting = 61682.24536846 -60060.80341402 entropy T*S EENTRO = -0.00145753 eigenvalues EBANDS = -2534.40723713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00122092 eV energy without entropy = -416.99976339 energy(sigma->0) = -417.00073508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4862 total energy-change (2. order) :-0.3909545E-04 (-0.1233506E-06) number of electron 674.0000010 magnetization -0.0003438 augmentation part 200.1882318 magnetization 0.0001940 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.121471 electrons x Angstroem Tr[quadrupol] -14400.626284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -0.305930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41934E-03 rms(broyden)= 0.41814E-03 rms(prec ) = 0.58871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 11.5875 7.0709 4.1743 3.0391 2.1053 1.8340 1.6665 1.4006 1.4006 1.0763 1.0763 1.1113 0.7678 0.7678 0.8247 0.7127 0.7127 0.6950 0.0042 0.5502 0.4771 0.4771 0.5061 0.4158 0.4158 0.3812 0.3660 0.3494 0.1720 0.1673 0.1936 0.1936 0.3121 0.2967 0.2967 0.2781 0.2676 0.2362 0.2362 0.2549 0.2468 0.2468 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34594208 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.58754251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68405010 PAW double counting = 61682.28034252 -60060.83838182 entropy T*S EENTRO = -0.00146206 eigenvalues EBANDS = -2533.99628591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00126002 eV energy without entropy = -416.99979796 energy(sigma->0) = -417.00077267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.4198464E-04 (-0.3215493E-07) number of electron 674.0000010 magnetization -0.0004565 augmentation part 200.1882095 magnetization -0.0000266 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.122082 electrons x Angstroem Tr[quadrupol] -14400.609503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -0.671716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21516E-03 rms(broyden)= 0.21288E-03 rms(prec ) = 0.29903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 11.5864 7.0223 4.2513 3.0674 1.9908 1.9908 1.6675 1.3911 1.3911 1.2678 1.0873 1.0873 0.8871 0.8871 0.8214 0.6991 0.6991 0.0042 0.5582 0.5582 0.6457 0.5895 0.5263 0.4552 0.4282 0.3804 0.3738 0.3738 0.3486 0.1721 0.1673 0.1847 0.1957 0.3124 0.3033 0.2911 0.2303 0.2773 0.2680 0.2548 0.2415 0.2460 0.2460 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98015197 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.60830185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68401366 PAW double counting = 61682.26905339 -60060.82708008 entropy T*S EENTRO = -0.00146307 eigenvalues EBANDS = -2533.60975360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00130200 eV energy without entropy = -416.99983893 energy(sigma->0) = -417.00081431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3206 total energy-change (2. order) :-0.3779688E-04 (-0.4151785E-07) number of electron 674.0000010 magnetization -0.0001817 augmentation part 200.1881955 magnetization 0.0001570 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.122619 electrons x Angstroem Tr[quadrupol] -14400.592366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -1.040521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61350E-03 rms(broyden)= 0.61272E-03 rms(prec ) = 0.90948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 10.6587 5.7767 3.4276 2.3610 1.8892 1.8892 1.6377 1.6377 1.2462 1.2462 0.9171 0.9171 0.7901 0.7901 0.0048 0.6413 0.6300 0.5125 0.5125 0.5142 0.1672 0.1726 0.1834 0.4133 0.4133 0.4016 0.4016 0.3620 0.3620 0.2250 0.2733 0.2733 0.2962 0.3125 0.2768 0.2684 0.2382 0.2431 0.2467 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61134228 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.62548978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68398069 PAW double counting = 61682.26890142 -60060.82703416 entropy T*S EENTRO = -0.00146437 eigenvalues EBANDS = -2533.22365347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00133980 eV energy without entropy = -416.99987544 energy(sigma->0) = -417.00085168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3015 total energy-change (2. order) :-0.2998338E-04 (-0.3250637E-07) number of electron 674.0000010 magnetization -0.0010170 augmentation part 200.1881772 magnetization -0.0007796 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123141 electrons x Angstroem Tr[quadrupol] -14400.575686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -1.412357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95087E-03 rms(broyden)= 0.95037E-03 rms(prec ) = 0.14131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 10.6621 5.8708 3.5398 2.4872 2.1720 1.8953 1.6765 1.6765 1.2463 1.2463 1.1891 0.9669 0.7672 0.7672 0.0057 0.6459 0.6459 0.6333 0.5268 0.5268 0.5069 0.4089 0.4089 0.3970 0.3970 0.1672 0.1725 0.1825 0.3558 0.3558 0.2267 0.3125 0.2927 0.2759 0.2759 0.2767 0.2692 0.2382 0.2408 0.2476 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23950292 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.65786568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68400870 PAW double counting = 61682.27004184 -60060.82830088 entropy T*S EENTRO = -0.00146490 eigenvalues EBANDS = -2532.81936937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00136978 eV energy without entropy = -416.99990488 energy(sigma->0) = -417.00088148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3108153E-04 (-0.2575130E-07) number of electron 674.0000010 magnetization -0.0009490 augmentation part 200.1881799 magnetization -0.0005719 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.123487 electrons x Angstroem Tr[quadrupol] -14400.558163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction -1.784765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11052E-02 rms(broyden)= 0.11048E-02 rms(prec ) = 0.16348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 10.7147 5.8679 3.6714 2.7634 2.3306 1.8641 1.8641 1.7718 1.4870 1.2270 1.2270 0.9588 0.7628 0.7628 0.7513 0.0058 0.6745 0.6337 0.5271 0.5271 0.5441 0.1672 0.1725 0.1828 0.4404 0.4193 0.3870 0.3870 0.3711 0.3561 0.3561 0.3119 0.2269 0.2943 0.2717 0.2717 0.2376 0.2405 0.2472 0.2530 0.2769 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86709271 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.67079846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68395184 PAW double counting = 61682.26832887 -60060.82667328 entropy T*S EENTRO = -0.00146560 eigenvalues EBANDS = -2532.43391454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00140087 eV energy without entropy = -416.99993527 energy(sigma->0) = -417.00091233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2741 total energy-change (2. order) :-0.2325777E-04 (-0.2026757E-07) number of electron 674.0000010 magnetization -0.0004250 augmentation part 200.1881763 magnetization -0.0001062 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.123749 electrons x Angstroem Tr[quadrupol] -14400.521322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -2.526992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11829E-02 rms(broyden)= 0.11825E-02 rms(prec ) = 0.17479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 10.7434 5.9217 3.8080 3.1696 2.2916 1.9766 1.9766 1.6059 1.6059 1.2655 1.2655 0.9551 0.8828 0.7817 0.7817 0.0058 0.6411 0.6411 0.6440 0.5176 0.5176 0.5395 0.4178 0.4178 0.3947 0.3947 0.1672 0.1724 0.1830 0.3520 0.3520 0.2235 0.3175 0.3119 0.2717 0.2717 0.2878 0.2374 0.2403 0.2473 0.2525 0.2694 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12486343 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.67699423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68393601 PAW double counting = 61682.27788936 -60060.83628259 entropy T*S EENTRO = -0.00146550 eigenvalues EBANDS = -2531.68544819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00142412 eV energy without entropy = -416.99995862 energy(sigma->0) = -417.00093562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2429 total energy-change (2. order) :-0.1389404E-04 (-0.9152401E-08) number of electron 674.0000010 magnetization -0.0007403 augmentation part 200.1881696 magnetization -0.0005784 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.123918 electrons x Angstroem Tr[quadrupol] -14400.503322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -2.900168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11439E-02 rms(broyden)= 0.11435E-02 rms(prec ) = 0.16921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 10.7399 6.5096 3.8945 3.2752 2.3003 2.0032 2.0032 1.6441 1.6441 1.2926 1.2926 0.9885 0.9885 0.7826 0.7826 0.0058 0.6860 0.6860 0.6289 0.5354 0.5354 0.5577 0.4516 0.4267 0.3766 0.3766 0.3990 0.1672 0.1723 0.1831 0.3579 0.3579 0.2140 0.3152 0.3043 0.2777 0.2777 0.2376 0.2395 0.2474 0.2524 0.2859 0.2779 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75168598 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.68680404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68396187 PAW double counting = 61682.27775098 -60060.83609775 entropy T*S EENTRO = -0.00146576 eigenvalues EBANDS = -2531.30254688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00143802 eV energy without entropy = -416.99997226 energy(sigma->0) = -417.00094943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2321 total energy-change (2. order) :-0.9015479E-05 (-0.6862884E-08) number of electron 674.0000010 magnetization -0.0007403 augmentation part 200.1881696 magnetization -0.0005784 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.123953 electrons x Angstroem Tr[quadrupol] -14400.503603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -2.900994 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75085985 Ewald energy TEWEN = 353320.16144427 -Hartree energ DENC = -403234.68590798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68395308 PAW double counting = 61682.27161886 -60060.82991914 entropy T*S EENTRO = -0.00146530 eigenvalues EBANDS = -2531.30266399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00144703 eV energy without entropy = -416.99998174 energy(sigma->0) = -417.00095860 -------------------------------------------------------------------------------------------------------- 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 -73.8530 2 -73.8450 3 -73.8450 4 -73.8536 5 -73.8542 6 -73.8549 7 -73.8499 8 -73.8607 9 -73.8625 10 -73.8432 11 -73.8544 12 -73.8424 13 -73.8579 14 -73.8502 15 -73.8568 16 -73.8473 17 -74.3660 18 -74.3804 19 -74.3656 20 -74.3677 21 -74.3635 22 -74.3793 23 -74.3667 24 -74.3869 25 -74.3706 26 -74.3669 27 -74.3701 28 -74.3661 29 -74.3770 30 -74.3723 31 -74.3743 32 -74.3797 33 -74.4045 34 -74.3688 35 -74.3931 36 -74.3739 37 -74.3650 38 -74.3564 39 -74.3682 40 -74.3674 41 -74.3774 42 -74.3727 43 -74.3752 44 -74.3712 45 -74.3589 46 -74.3701 47 -74.3929 48 -74.3586 49 -73.8859 50 -73.8352 51 -73.8839 52 -73.8487 53 -73.9110 54 -73.8269 55 -73.8637 56 -73.8544 57 -73.8526 58 -73.8538 59 -73.8530 60 -73.8592 61 -73.8685 62 -73.9119 63 -73.8424 64 -73.8603 65 -40.0932 66 -39.7779 67 -39.7466 68 -40.1428 69 -77.0309 70 -76.3385 71 -76.2759 72 -76.2271 73 -94.7896 E-fermi : -0.2016 XC(G=0): -5.1363 alpha+bet : -5.3881 Fermi energy: -0.2015572112 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3077 1.00000 2 -21.2034 1.00000 3 -20.8744 1.00000 4 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-1.7481 1.00000 260 -1.7448 1.00000 261 -1.7437 1.00000 262 -1.7398 1.00000 263 -1.7187 1.00000 264 -1.7158 1.00000 265 -1.7134 1.00000 266 -1.7094 1.00000 267 -1.7048 1.00000 268 -1.7003 1.00000 269 -1.5539 1.00000 270 -1.5432 1.00000 271 -1.5381 1.00000 272 -1.5299 1.00000 273 -1.5283 1.00000 274 -1.5254 1.00000 275 -1.4967 1.00000 276 -1.4733 1.00000 277 -1.4693 1.00000 278 -1.4640 1.00000 279 -1.4529 1.00000 280 -1.4298 1.00000 281 -1.4244 1.00000 282 -1.4157 1.00000 283 -1.4146 1.00000 284 -1.4078 1.00000 285 -1.3950 1.00000 286 -1.3837 1.00000 287 -1.3509 1.00000 288 -1.2880 1.00000 289 -1.2691 1.00000 290 -1.2617 1.00000 291 -1.2601 1.00000 292 -1.2515 1.00000 293 -1.2457 1.00000 294 -1.2412 1.00000 295 -1.1482 1.00000 296 -1.1462 1.00000 297 -1.1425 1.00000 298 -0.9703 1.00000 299 -0.9591 1.00000 300 -0.9340 1.00000 301 -0.7445 1.00000 302 -0.7405 1.00000 303 -0.7365 1.00000 304 -0.7348 1.00000 305 -0.7317 1.00000 306 -0.7306 1.00000 307 -0.6728 1.00000 308 -0.6684 1.00000 309 -0.5968 1.00000 310 -0.5476 1.00000 311 -0.5364 1.00000 312 -0.5338 1.00000 313 -0.5297 1.00000 314 -0.5088 1.00000 315 -0.4872 1.00000 316 -0.4231 1.00000 317 -0.4033 1.00000 318 -0.3926 1.00000 319 -0.3334 1.00061 320 -0.3322 1.00069 321 -0.3306 1.00080 322 -0.2268 0.87326 323 -0.2156 0.72828 324 -0.1723 0.08669 325 -0.1707 0.07237 326 -0.1666 0.04073 327 -0.1650 0.02954 328 -0.1610 0.00709 329 -0.1572 -0.00903 330 -0.1559 -0.01370 331 -0.1535 -0.02055 332 -0.1529 -0.02206 333 -0.1447 -0.03413 334 -0.1438 -0.03464 335 -0.1368 -0.03475 336 -0.1037 -0.00913 337 -0.1030 -0.00874 338 -0.1001 -0.00726 339 0.0396 -0.00000 340 0.0578 -0.00000 341 0.0666 -0.00000 342 0.0739 -0.00000 343 0.0763 -0.00000 344 0.0790 -0.00000 345 0.0802 -0.00000 346 0.0957 -0.00000 347 0.0965 -0.00000 348 0.1008 -0.00000 349 0.1037 -0.00000 350 0.1053 -0.00000 351 0.1087 -0.00000 352 0.1200 -0.00000 353 0.1826 -0.00000 354 0.3806 -0.00000 355 0.3833 -0.00000 356 0.3848 -0.00000 357 0.4105 -0.00000 358 0.4110 -0.00000 359 0.4128 -0.00000 360 0.4771 -0.00000 361 0.7417 -0.00000 362 0.7550 -0.00000 363 0.7712 -0.00000 364 1.1951 0.00000 365 1.8630 0.00000 366 1.8647 0.00000 367 1.8652 0.00000 368 1.8666 0.00000 369 1.8677 0.00000 370 1.8694 0.00000 371 2.1168 0.00000 372 2.1568 0.00000 373 2.1762 0.00000 374 2.1826 0.00000 375 2.1929 0.00000 376 2.1981 0.00000 377 2.2211 0.00000 378 2.2343 0.00000 379 2.3196 0.00000 380 2.3901 0.00000 381 2.4028 0.00000 382 2.4042 0.00000 383 2.4056 0.00000 384 2.4276 0.00000 385 2.4569 0.00000 386 2.5321 0.00000 387 2.5400 0.00000 388 2.5468 0.00000 389 2.8759 0.00000 390 2.8815 0.00000 391 2.8917 0.00000 392 3.4700 0.00000 393 3.5074 0.00000 394 3.5136 0.00000 395 3.5309 0.00000 396 3.5541 0.00000 397 3.5860 0.00000 398 4.3747 0.00000 399 4.4196 0.00000 400 4.4584 0.00000 401 4.4925 0.00000 402 4.5278 0.00000 403 4.6013 0.00000 404 4.7894 0.00000 405 5.2055 0.00000 406 5.2173 0.00000 407 5.2382 0.00000 408 5.3428 0.00000 409 5.3716 0.00000 410 5.3949 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AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72391 E6 (eV) : -19.9460 E8 (eV) : -17.7779 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388877.74943388305.88699************ -402.32868 -172.71957 47.84513 Hartree399113.73212398645.38709************ -269.27952 -169.78232 59.63119 E(xc) -2990.91163 -2991.20674 -3010.14641 -0.50180 -0.07657 -0.07385 Local ************************806207.41593 648.40344 338.18071 -110.07918 n-local 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-.427E+01 0.244E-03 -.240E-05 0.128E-01 ----------------------------------------------------------------------------------------------- -.781E+02 -.499E+02 -.132E+02 0.171E-12 0.227E-12 -.796E-11 0.781E+02 0.499E+02 0.162E+02 0.738E-03 -.466E-03 -.300E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00218 6.36570 0.01866 0.001133 -0.001428 -0.011044 9.61879 8.76626 0.01640 0.001523 -0.001610 -0.007228 8.23227 6.36658 0.01685 0.002168 -0.000197 -0.008637 6.84442 8.76672 0.02493 -0.000140 -0.002376 -0.007537 12.38769 3.96434 0.01975 0.001602 -0.000427 -0.010095 11.00383 1.56215 0.03059 0.000327 -0.000411 -0.001900 9.61780 3.96407 0.02034 0.002339 -0.001518 -0.010034 2.68861 1.56561 0.02139 0.002838 0.000441 -0.004488 15.16049 8.76609 0.03051 0.001492 -0.000687 -0.007248 13.77237 6.36727 0.01603 0.001879 -0.001386 -0.005015 12.38760 8.76565 0.02321 0.002781 -0.001922 -0.003885 5.45919 6.36629 0.01484 0.002111 0.001672 -0.009706 8.23110 1.56246 0.02594 0.001958 -0.002317 -0.005915 6.84659 3.96357 0.01851 0.002014 -0.001619 -0.016523 5.46009 1.56294 0.02471 0.000179 -0.001019 -0.007178 4.07339 3.96414 0.01425 0.000096 -0.001342 -0.010603 12.38815 7.16085 2.31658 0.002828 0.001129 -0.006508 11.00405 4.75751 2.31410 0.003941 0.001710 -0.016188 9.61889 7.16363 2.31205 0.005854 0.001539 -0.022052 13.77449 4.76019 2.30709 0.003812 0.000083 -0.010144 11.00388 9.56120 2.32260 0.002653 0.003010 -0.009235 4.07743 2.36224 2.31773 0.004624 0.003002 0.000472 8.23411 9.56613 2.31254 -0.001060 0.010383 -0.016597 12.39236 2.35909 2.32239 0.001619 -0.002456 -0.014691 8.23150 4.76011 2.30914 -0.002334 -0.001024 -0.026689 6.84378 7.16089 2.31211 -0.002998 -0.002173 -0.022349 5.45850 4.75939 2.30463 -0.005581 -0.002033 -0.019999 15.16027 7.15910 2.31580 -0.000452 0.000355 -0.008229 9.61843 2.35665 2.32092 -0.002170 -0.000744 -0.012452 13.77383 9.56058 2.32571 0.000250 0.000237 -0.006834 6.84616 2.35947 2.31982 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1.54395 6.88263 -0.010375 -0.022592 -0.003560 4.05395 3.93925 6.83783 -0.023089 0.001812 0.000520 8.23131 1.54821 6.88492 0.004300 -0.004904 -0.018237 5.45373 6.35139 6.84181 -0.017922 0.011949 -0.009320 15.15384 8.75422 6.88996 -0.004051 0.004181 -0.008227 13.75342 6.35931 6.84116 -0.005272 -0.001124 0.001043 12.38429 8.75625 6.88410 -0.002411 -0.005056 -0.005915 2.68042 1.54557 6.88189 -0.001577 -0.001240 -0.008483 12.37922 3.95038 6.87470 0.018990 -0.000469 -0.008525 10.99895 1.54883 6.88847 0.009981 -0.006025 -0.010618 9.62941 3.94590 6.85236 0.008475 0.008518 -0.041783 9.61630 8.75754 6.87700 0.011259 0.026546 -0.011898 8.24743 6.38340 6.79827 0.032667 0.005503 -0.027420 6.84617 8.75685 6.88175 -0.005475 0.019120 -0.012009 11.00050 6.35371 6.87318 0.018789 0.009801 -0.005788 8.24116 4.04109 9.45612 -0.770285 1.022806 -0.822060 8.25274 5.47201 8.69991 -0.369949 -0.251426 0.346793 5.55127 4.88298 9.58470 0.166414 -0.002047 0.140134 4.69674 6.18276 9.57449 -0.073347 0.115972 0.162390 7.67825 4.88789 9.31656 1.319796 -0.778500 -0.041575 4.72422 5.27106 9.23741 -0.105559 0.037155 -0.043858 8.47487 3.19762 11.09481 0.650836 -0.072941 0.303100 6.41199 4.38382 11.56866 0.020649 0.408126 0.614011 7.86722 4.44922 11.54255 -0.890132 -0.559522 0.343630 ----------------------------------------------------------------------------------- total drift: -0.000373 0.000166 -0.010069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7253544073 eV energy without entropy= -454.7238891093 energy(sigma->0) = -454.72486597 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.198 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 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.194 7.836 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.836 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 0.275 7.199 7.840 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.199 7.842 44 0.366 0.274 7.199 7.840 45 0.367 0.274 7.203 7.843 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.837 49 0.368 0.216 7.219 7.802 50 0.375 0.213 7.206 7.794 51 0.367 0.213 7.211 7.791 52 0.375 0.214 7.204 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.213 7.808 61 0.376 0.216 7.202 7.794 62 0.386 0.230 7.223 7.839 63 0.375 0.214 7.205 7.794 64 0.375 0.216 7.203 7.795 65 1.105 0.617 0.333 2.055 66 1.126 0.646 0.320 2.092 67 1.163 0.644 0.353 2.160 68 1.181 0.632 0.354 2.167 69 0.151 0.632 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.523 0.693 0.106 1.323 -------------------------------------------------- tot 29.40 21.39 462.34 513.13 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): 6194.322 User time (sec): 4936.361 System time (sec): 1257.961 Elapsed time (sec): 6206.595 Maximum memory used (kb): 213440. Average memory used (kb): N/A Minor page faults: 382932 Major page faults: 8 Voluntary context switches: 3439