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 2024.09.26 03:28:54 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 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 15 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 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 15 2.77 10 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 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 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 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 40 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 24 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 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 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 24 2.77 32 2.77 18 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 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 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78 51 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 34 2.77 20 2.77 55 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 45 2.77 41 2.77 17 2.77 21 2.77 40 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77 38 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 47 2.77 38 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 19 2.77 38 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 32 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 43 2.80 51 2.80 62 2.81 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.75 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 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 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.29 61 2.75 64 2.75 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 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 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.570 0.368 0.325- 71 1.36 66 1.89 66 0.453 0.554 0.305- 69 0.81 65 1.89 62 2.29 49 2.74 67 0.244 0.506 0.330- 70 0.94 68 1.55 68 0.104 0.645 0.329- 70 0.93 67 1.55 69 0.435 0.546 0.331- 66 0.81 70 0.154 0.554 0.318- 68 0.93 67 0.94 71 0.595 0.363 0.371- 65 1.36 72 0.340 0.477 0.391- 73 0.465 0.454 0.392- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660688510 0.663052860 0.000720600 0.410919130 0.913074320 0.000549490 0.410910920 0.663152300 0.000815230 0.160750820 0.913087460 0.001022090 0.910627810 0.412928820 0.000755280 0.911056780 0.162709010 0.001076870 0.660966790 0.412946610 0.000879060 0.160966400 0.162926000 0.000688550 0.910766610 0.913044750 0.001156490 0.910463410 0.663222380 0.000619900 0.660668670 0.912999950 0.000787560 0.160735780 0.663144690 0.000675060 0.660967920 0.162721880 0.000950500 0.411129260 0.412810420 0.000780160 0.410986440 0.162789840 0.000888750 0.160868220 0.412844450 0.000604910 0.744289770 0.745840760 0.079791260 0.744670370 0.495447150 0.079855720 0.494436040 0.746116420 0.079716150 0.994259490 0.495696040 0.079374280 0.494539690 0.995730820 0.079970440 0.244684410 0.245819090 0.079806640 0.244592030 0.996188310 0.079701440 0.994917020 0.245312010 0.079899930 0.494624440 0.495668550 0.079694370 0.244248210 0.745750480 0.079752580 0.244544370 0.495461880 0.079410760 0.994486750 0.745604610 0.079822200 0.744945570 0.245193760 0.079964190 0.744324750 0.995664220 0.080125530 0.494604870 0.245622310 0.079954470 0.994870710 0.995010770 0.080446700 0.328568020 0.328095750 0.157485560 0.077732090 0.578071700 0.156758130 0.077562270 0.328033120 0.157290750 0.827843550 0.577965910 0.157305240 0.578114820 0.078594720 0.157937420 0.577937390 0.828552830 0.157755710 0.327785390 0.078898500 0.157750790 0.827664190 0.829197580 0.157598070 0.578662490 0.578209160 0.157292870 0.579403990 0.327916190 0.157383410 0.327996980 0.578528720 0.156903490 0.828884360 0.327308840 0.157727830 0.327169550 0.830142950 0.157164110 0.077858840 0.078406010 0.157960060 0.078432910 0.827741580 0.158266180 0.828505800 0.078082860 0.158115200 0.412712640 0.409578850 0.235466640 0.411665180 0.160275220 0.237014020 0.160020130 0.409632920 0.235275430 0.662000920 0.160620550 0.237111920 0.161489590 0.660736500 0.236036390 0.910899800 0.911455490 0.237325470 0.909413290 0.661929830 0.235447810 0.661132370 0.911541640 0.237087970 0.161118260 0.160655120 0.237000380 0.910783150 0.411076320 0.236775420 0.911446510 0.160982960 0.237383910 0.662813590 0.411044390 0.236649160 0.411311590 0.911887940 0.236932500 0.412029010 0.663401000 0.234989910 0.161464880 0.911875360 0.237173100 0.661333860 0.661658400 0.236904360 0.569571980 0.368449400 0.324550410 0.452656510 0.553958950 0.304632190 0.243989410 0.505549240 0.329764510 0.103962440 0.644546010 0.329239560 0.435069240 0.545628570 0.331124840 0.153595720 0.554043410 0.317796610 0.594742530 0.363359070 0.370516310 0.339747680 0.477291190 0.390967020 0.464559210 0.453811770 0.391663600 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) 0.030065516 -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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 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) 0.66068851 0.66305286 0.00072060 0.41091913 0.91307432 0.00054949 0.41091092 0.66315230 0.00081523 0.16075082 0.91308746 0.00102209 0.91062781 0.41292882 0.00075528 0.91105678 0.16270901 0.00107687 0.66096679 0.41294661 0.00087906 0.16096640 0.16292600 0.00068855 0.91076661 0.91304475 0.00115649 0.91046341 0.66322238 0.00061990 0.66066867 0.91299995 0.00078756 0.16073578 0.66314469 0.00067506 0.66096792 0.16272188 0.00095050 0.41112926 0.41281042 0.00078016 0.41098644 0.16278984 0.00088875 0.16086822 0.41284445 0.00060491 0.74428977 0.74584076 0.07979126 0.74467037 0.49544715 0.07985572 0.49443604 0.74611642 0.07971615 0.99425949 0.49569604 0.07937428 0.49453969 0.99573082 0.07997044 0.24468441 0.24581909 0.07980664 0.24459203 0.99618831 0.07970144 0.99491702 0.24531201 0.07989993 0.49462444 0.49566855 0.07969437 0.24424821 0.74575048 0.07975258 0.24454437 0.49546188 0.07941076 0.99448675 0.74560461 0.07982220 0.74494557 0.24519376 0.07996419 0.74432475 0.99566422 0.08012553 0.49460487 0.24562231 0.07995447 0.99487071 0.99501077 0.08044670 0.32856802 0.32809575 0.15748556 0.07773209 0.57807170 0.15675813 0.07756227 0.32803312 0.15729075 0.82784355 0.57796591 0.15730524 0.57811482 0.07859472 0.15793742 0.57793739 0.82855283 0.15775571 0.32778539 0.07889850 0.15775079 0.82766419 0.82919758 0.15759807 0.57866249 0.57820916 0.15729287 0.57940399 0.32791619 0.15738341 0.32799698 0.57852872 0.15690349 0.82888436 0.32730884 0.15772783 0.32716955 0.83014295 0.15716411 0.07785884 0.07840601 0.15796006 0.07843291 0.82774158 0.15826618 0.82850580 0.07808286 0.15811520 0.41271264 0.40957885 0.23546664 0.41166518 0.16027522 0.23701402 0.16002013 0.40963292 0.23527543 0.66200092 0.16062055 0.23711192 0.16148959 0.66073650 0.23603639 0.91089980 0.91145549 0.23732547 0.90941329 0.66192983 0.23544781 0.66113237 0.91154164 0.23708797 0.16111826 0.16065512 0.23700038 0.91078315 0.41107632 0.23677542 0.91144651 0.16098296 0.23738391 0.66281359 0.41104439 0.23664916 0.41131159 0.91188794 0.23693250 0.41202901 0.66340100 0.23498991 0.16146488 0.91187536 0.23717310 0.66133386 0.66165840 0.23690436 0.56957198 0.36844940 0.32455041 0.45265651 0.55395895 0.30463219 0.24398941 0.50554924 0.32976451 0.10396244 0.64454601 0.32923956 0.43506924 0.54562857 0.33112484 0.15359572 0.55404341 0.31779661 0.59474253 0.36335907 0.37051631 0.33974768 0.47729119 0.39096702 0.46455921 0.45381177 0.39166360 position of ions in cartesian coordinates (Angst): 11.00058649 6.36632612 0.02093517 9.61739986 8.76691625 0.01596401 8.23187885 6.36728089 0.02368440 6.84388194 8.76704241 0.02969418 12.38508837 3.96475106 0.02194271 11.00276353 1.56225647 0.03128567 9.61722049 3.96492187 0.02553881 2.68779019 1.56433991 0.02000404 15.15899442 8.76663233 0.03359882 13.77075529 6.36795377 0.01800959 12.38593550 8.76620218 0.02288052 5.45817017 6.36720783 0.01961212 8.23012497 1.56238004 0.02761432 6.84654209 3.96361424 0.02266553 5.45898230 1.56303256 0.02582033 4.07211188 3.96394098 0.01757409 12.38639572 7.16121715 2.31812857 11.00257117 4.75705381 2.32000129 9.61782078 7.16386391 2.31594645 13.77112022 4.75944353 2.30601430 11.00269466 9.56054563 2.32333419 4.07547693 2.36024092 2.31857540 8.23408629 9.56493824 2.31551909 12.39041906 2.35537217 2.32128570 8.23156454 4.75917959 2.31531369 6.84198503 7.16035032 2.31700483 5.45780642 4.75719524 2.30707413 15.15899526 7.15894974 2.31902746 9.61835535 2.35423679 2.32315261 13.77166717 9.55990617 2.32783992 6.84522896 2.35835153 2.32287022 16.54582254 9.55363205 2.33717069 5.46158251 3.15022326 4.57533540 4.06631886 5.55037642 4.55420181 2.67835995 3.14962192 4.56967570 12.38214235 5.54936068 4.57009667 6.84518640 0.75463006 4.58846302 11.00057385 7.95538009 4.58318391 4.07149330 0.75754681 4.58304097 13.77284378 7.96157068 4.57860409 9.62084557 5.55169625 4.56973729 8.24158017 3.14849921 4.57236770 6.84351387 5.55476452 4.55842486 11.00417700 3.14266772 4.58237393 8.22915091 7.97064769 4.56599650 1.29785281 0.75281815 4.58912077 5.45812105 7.94759084 4.59801430 9.61840841 0.74971542 4.59362796 6.84618282 3.93258620 6.84087388 5.45256776 1.53888835 6.88582900 4.04490624 3.93310536 6.83531877 8.22992912 1.54220404 6.88867323 5.45317791 6.34408550 6.85742649 15.15166111 8.75137299 6.89487738 13.75194753 6.35554330 6.84032682 12.38299243 8.75220016 6.88797743 2.67688534 1.54253597 6.88543273 12.37654137 3.94696422 6.87889710 10.99751616 1.54568374 6.89657520 9.62715092 3.94665764 6.87522894 9.61517439 8.75552518 6.88346065 8.24565365 6.36966880 6.82702372 6.84507944 8.75540439 6.89045066 11.00001131 6.35293716 6.88264311 8.35726746 3.53768030 9.42897228 8.08940020 5.31885698 8.85029995 5.50757240 4.85404939 9.58045447 4.72562906 6.18863192 9.56520340 7.84823288 5.23887253 9.61997533 4.77421166 5.31966792 9.23275810 8.60811281 3.48880531 10.76439256 6.41258760 4.58272870 11.35853501 7.66620344 4.35729019 11.37877234 -------------------------------------------------------------------------------------------------------- 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 4611 (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 : 9024 total energy-change (2. order) : 0.4242461E+04 (-0.2540693E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.636764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852094 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404199.43765064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01972226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00336072 eigenvalues EBANDS = 2454.98797331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4242.46088482 eV energy without entropy = 4242.46424554 energy(sigma->0) = 4242.46200506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4341890E+04 (-0.3940650E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.636764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852094 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404199.43765064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01972226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00093622 eigenvalues EBANDS = -1886.90482043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.42948443 eV energy without entropy = -99.42854820 energy(sigma->0) = -99.42917235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3234642E+03 (-0.3024919E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.636764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852094 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404199.43765064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01972226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01127099 eigenvalues EBANDS = -2210.38124326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.89370004 eV energy without entropy = -422.90497103 energy(sigma->0) = -422.89745704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8384441E+01 (-0.8280256E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.636764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852094 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404199.43765064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01972226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01232346 eigenvalues EBANDS = -2218.76673679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.27814110 eV energy without entropy = -431.29046456 energy(sigma->0) = -431.28224892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2971579E+00 (-0.2963823E+00) number of electron 674.0000010 magnetization 69.8656020 augmentation part 188.4609070 magnetization 53.7363643 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.636764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10611E+02 rms(broyden)= 0.10611E+02 rms(prec ) = 0.10684E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852094 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404199.43765064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01972226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01189004 eigenvalues EBANDS = -2219.06346124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.57529897 eV energy without entropy = -431.58718901 energy(sigma->0) = -431.57926232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4932141E+02 (-0.1084487E+02) number of electron 674.0000010 magnetization 67.3270319 augmentation part 200.0961245 magnetization 49.5842836 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.751876 electrons x Angstroem Tr[quadrupol] -14359.591431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016538 eV added-field ion interaction 6.352318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77223E+01 rms(broyden)= 0.77212E+01 rms(prec ) = 0.83371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98809397 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403392.94064028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.04457392 PAW double counting = 52573.57188798 -50865.68782068 entropy T*S EENTRO = 0.00604955 eigenvalues EBANDS = -2898.61978880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25388837 eV energy without entropy = -382.25993792 energy(sigma->0) = -382.25590489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11781 total energy-change (2. order) :-0.4889605E+03 (-0.5532477E+02) number of electron 674.0000009 magnetization 65.9211785 augmentation part 180.7454143 magnetization 46.5500961 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.351247 electrons x Angstroem Tr[quadrupol] -14380.623887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.580957 eV added-field ion interaction -127.907721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15432E+02 rms(broyden)= 0.15431E+02 rms(prec ) = 0.20928E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5921 1.0373 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.16363667 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404289.10836134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.37351676 PAW double counting = 56723.44820834 -55045.84906673 entropy T*S EENTRO = 0.01412229 eigenvalues EBANDS = -2313.64019184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -871.21437989 eV energy without entropy = -871.22850218 energy(sigma->0) = -871.21908732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) : 0.3681130E+03 (-0.1223101E+02) number of electron 674.0000010 magnetization 62.8453059 augmentation part 194.5795880 magnetization 51.0809537 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.459206 electrons x Angstroem Tr[quadrupol] -14377.709869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062292 eV added-field ion interaction 38.450508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92828E+01 rms(broyden)= 0.92825E+01 rms(prec ) = 0.10492E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 1.4158 0.3272 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.04053045 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -404071.23882495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.93466061 PAW double counting = 58818.06490837 -57164.03515797 entropy T*S EENTRO = 0.00164307 eigenvalues EBANDS = -2307.25285223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.10133668 eV energy without entropy = -503.10297975 energy(sigma->0) = -503.10188437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) : 0.8607519E+02 (-0.8382907E+01) number of electron 674.0000010 magnetization 59.9699629 augmentation part 200.3972918 magnetization 50.5911124 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.599456 electrons x Angstroem Tr[quadrupol] -14352.704151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010513 eV added-field ion interaction -19.372939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59122E+01 rms(broyden)= 0.59120E+01 rms(prec ) = 0.79604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 1.7535 0.6470 0.3601 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.26886306 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403300.47328517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.81158419 PAW double counting = 62299.37813285 -60679.19895261 entropy T*S EENTRO = -0.00853226 eigenvalues EBANDS = -2906.18771027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02614425 eV energy without entropy = -417.01761198 energy(sigma->0) = -417.02330016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.4634076E+02 (-0.3610862E+01) number of electron 674.0000010 magnetization 57.8921113 augmentation part 200.2720365 magnetization 42.0255747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.747265 electrons x Angstroem Tr[quadrupol] -14377.606087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089313 eV added-field ion interaction -66.893585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30881E+01 rms(broyden)= 0.30879E+01 rms(prec ) = 0.41305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 1.9543 0.6298 0.6298 0.3381 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.66941692 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403906.28455592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.76369415 PAW double counting = 63127.80710065 -61503.42980996 entropy T*S EENTRO = 0.01915671 eigenvalues EBANDS = -2215.61414153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.68538301 eV energy without entropy = -370.70453972 energy(sigma->0) = -370.69176858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.7729705E+01 (-0.1853922E+01) number of electron 674.0000011 magnetization 56.8439294 augmentation part 200.9979132 magnetization 39.5202372 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.225186 electrons x Angstroem Tr[quadrupol] -14382.752341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001483 eV added-field ion interaction 8.621197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36524E+01 rms(broyden)= 0.36520E+01 rms(prec ) = 0.47584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 2.1535 0.5412 0.5412 0.4762 0.1251 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.27202847 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403954.46564229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41606458 PAW double counting = 63913.48098408 -62294.00839918 entropy T*S EENTRO = -0.01006781 eigenvalues EBANDS = -2243.48381200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.41508818 eV energy without entropy = -378.40502037 energy(sigma->0) = -378.41173224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.7472400E+01 (-0.5531699E+00) number of electron 674.0000011 magnetization 55.4671294 augmentation part 201.0238392 magnetization 41.1013697 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.415318 electrons x Angstroem Tr[quadrupol] -14377.578682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005046 eV added-field ion interaction 18.378630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25897E+01 rms(broyden)= 0.25896E+01 rms(prec ) = 0.31761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 2.0783 0.5610 0.5610 0.5557 0.5557 0.1250 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.02589804 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403852.25290602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.76629497 PAW double counting = 64411.15137863 -62796.62836755 entropy T*S EENTRO = -0.00382743 eigenvalues EBANDS = -2342.38491468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.94268807 eV energy without entropy = -370.93886064 energy(sigma->0) = -370.94141226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.5553716E+01 (-0.2101405E+00) number of electron 674.0000011 magnetization 54.3023162 augmentation part 201.2658485 magnetization 38.2169923 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.483880 electrons x Angstroem Tr[quadrupol] -14372.286521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006850 eV added-field ion interaction 12.750377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15397E+01 rms(broyden)= 0.15397E+01 rms(prec ) = 0.18480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6545 2.1035 0.7225 0.7225 0.1250 0.4377 0.4377 0.3982 0.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.39584201 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403755.63468259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15145089 PAW double counting = 64171.99711858 -62554.27368550 entropy T*S EENTRO = -0.01225145 eigenvalues EBANDS = -2432.39652029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.38897239 eV energy without entropy = -365.37672094 energy(sigma->0) = -365.38488857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.4186478E+01 (-0.1407327E+00) number of electron 674.0000011 magnetization 52.5070822 augmentation part 201.1674638 magnetization 36.8472007 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.511093 electrons x Angstroem Tr[quadrupol] -14369.167983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007642 eV added-field ion interaction 8.892747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13043E+01 rms(broyden)= 0.13043E+01 rms(prec ) = 0.13808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.1023 0.8418 0.8418 0.4314 0.4314 0.1250 0.4013 0.4013 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53741979 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403704.29293058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14802314 PAW double counting = 64304.45842839 -62687.19244656 entropy T*S EENTRO = -0.00482657 eigenvalues EBANDS = -2479.61287368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.57545010 eV energy without entropy = -369.57062352 energy(sigma->0) = -369.57384124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.6537612E+01 (-0.1661499E+00) number of electron 674.0000010 magnetization 50.4852088 augmentation part 201.0537445 magnetization 35.2286017 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.387870 electrons x Angstroem Tr[quadrupol] -14367.492967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004401 eV added-field ion interaction 20.635773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15744E+01 rms(broyden)= 0.15743E+01 rms(prec ) = 0.19012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 1.9745 0.8795 0.8795 0.6843 0.6843 0.4857 0.4857 0.1250 0.2719 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.28368680 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403680.42676603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28713817 PAW double counting = 64410.98179364 -62793.48956147 entropy T*S EENTRO = -0.01533708 eigenvalues EBANDS = -2518.11777252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.11306253 eV energy without entropy = -376.09772545 energy(sigma->0) = -376.10795017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.4049161E+01 (-0.2577380E+00) number of electron 674.0000010 magnetization 48.3373048 augmentation part 200.4952683 magnetization 32.5326798 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.226335 electrons x Angstroem Tr[quadrupol] -14370.285220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001499 eV added-field ion interaction 7.314582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10841E+01 rms(broyden)= 0.10840E+01 rms(prec ) = 0.12404E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 1.8904 1.0606 1.0606 0.9710 0.6558 0.6558 0.1250 0.3564 0.3564 0.2978 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.96539816 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403775.08023802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.01079247 PAW double counting = 64252.33300268 -62631.34233644 entropy T*S EENTRO = 0.00068881 eigenvalues EBANDS = -2415.43328753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.16222390 eV energy without entropy = -380.16291271 energy(sigma->0) = -380.16245350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.4563592E+01 (-0.1672874E+00) number of electron 674.0000010 magnetization 46.4025246 augmentation part 200.1854564 magnetization 31.3259292 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.161611 electrons x Angstroem Tr[quadrupol] -14372.436729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction 3.294128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84822E+00 rms(broyden)= 0.84819E+00 rms(prec ) = 0.90275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.0204 1.6488 0.9487 0.9487 0.6437 0.6437 0.3871 0.3871 0.1250 0.2917 0.2647 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.94567812 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403832.52160682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84763025 PAW double counting = 64207.71348968 -62585.63776078 entropy T*S EENTRO = 0.00271146 eigenvalues EBANDS = -2356.45971410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.72581624 eV energy without entropy = -384.72852770 energy(sigma->0) = -384.72672006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.3271429E+01 (-0.6702946E-01) number of electron 674.0000010 magnetization 45.1224681 augmentation part 200.2291034 magnetization 30.6047596 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.192136 electrons x Angstroem Tr[quadrupol] -14372.246049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001080 eV added-field ion interaction 9.075659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69637E+00 rms(broyden)= 0.69636E+00 rms(prec ) = 0.76047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.0667 1.8969 0.8599 0.8599 0.6594 0.6594 0.4502 0.4502 0.1250 0.3409 0.2854 0.2854 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.72689319 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403820.85645062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.27445654 PAW double counting = 64238.31424744 -62616.96283499 entropy T*S EENTRO = -0.00090895 eigenvalues EBANDS = -2373.87640370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.99724512 eV energy without entropy = -387.99633618 energy(sigma->0) = -387.99694214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.1738161E+01 (-0.2756918E-01) number of electron 674.0000010 magnetization 42.9049337 augmentation part 200.3514183 magnetization 28.8490224 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.251619 electrons x Angstroem Tr[quadrupol] -14371.559323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001852 eV added-field ion interaction 13.386852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64714E+00 rms(broyden)= 0.64714E+00 rms(prec ) = 0.70492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.4179 1.8512 0.7776 0.7776 0.8178 0.8178 0.5858 0.5858 0.1250 0.3629 0.3629 0.2902 0.2460 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.03731477 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403794.30469794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.85158410 PAW double counting = 64205.06574938 -62583.96277653 entropy T*S EENTRO = -0.00544226 eigenvalues EBANDS = -2404.80089343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.73540594 eV energy without entropy = -389.72996368 energy(sigma->0) = -389.73359186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.2517896E+01 (-0.5390022E-01) number of electron 674.0000010 magnetization 40.6878296 augmentation part 200.4854894 magnetization 27.5759232 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.332075 electrons x Angstroem Tr[quadrupol] -14370.742614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003226 eV added-field ion interaction 19.648913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69243E+00 rms(broyden)= 0.69242E+00 rms(prec ) = 0.76801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7269 2.5964 1.8200 0.9040 0.9040 0.7718 0.7718 0.6404 0.6404 0.3772 0.3772 0.1250 0.2872 0.1988 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.29800159 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403763.68833259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.06737408 PAW double counting = 64144.07884104 -62522.97971926 entropy T*S EENTRO = -0.01003534 eigenvalues EBANDS = -2442.40318770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.25330222 eV energy without entropy = -392.24326688 energy(sigma->0) = -392.24995711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.1844569E+01 (-0.4645033E-01) number of electron 674.0000010 magnetization 38.4099623 augmentation part 200.5393358 magnetization 26.1701979 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.393230 electrons x Angstroem Tr[quadrupol] -14370.345056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004524 eV added-field ion interaction 23.267445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70515E+00 rms(broyden)= 0.70514E+00 rms(prec ) = 0.79704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 2.6433 1.9440 1.1693 1.1693 0.6607 0.6607 0.7014 0.7014 0.4235 0.4235 0.1250 0.3414 0.2923 0.2685 0.1991 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.91523609 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403749.36758130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.86006714 PAW double counting = 64098.17896624 -62476.94590943 entropy T*S EENTRO = -0.01099679 eigenvalues EBANDS = -2461.11140934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.09787142 eV energy without entropy = -394.08687463 energy(sigma->0) = -394.09420583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.2031722E+01 (-0.4363420E-01) number of electron 674.0000010 magnetization 33.7549916 augmentation part 200.5088397 magnetization 22.2581918 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.387133 electrons x Angstroem Tr[quadrupol] -14370.558300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004384 eV added-field ion interaction 22.906689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69814E+00 rms(broyden)= 0.69814E+00 rms(prec ) = 0.80417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 2.9962 2.4430 1.4320 1.4320 0.7117 0.7117 0.6810 0.6199 0.6199 0.3895 0.3895 0.1250 0.3711 0.2883 0.2560 0.1997 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.55461910 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403753.12269437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40797973 PAW double counting = 64044.75941972 -62423.13742737 entropy T*S EENTRO = -0.00695471 eigenvalues EBANDS = -2457.96829155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.12959349 eV energy without entropy = -396.12263878 energy(sigma->0) = -396.12727526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13085 total energy-change (2. order) :-0.3671300E+01 (-0.1450150E+00) number of electron 674.0000010 magnetization 27.6045029 augmentation part 200.3481659 magnetization 17.8028615 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.297186 electrons x Angstroem Tr[quadrupol] -14372.096480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002584 eV added-field ion interaction 17.584532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51249E+00 rms(broyden)= 0.51247E+00 rms(prec ) = 0.55050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9278 5.0993 2.3131 1.5429 1.5429 0.7260 0.7260 0.7498 0.6397 0.6397 0.5794 0.3871 0.3871 0.1250 0.2922 0.2922 0.2573 0.1991 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.23426297 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403780.26500560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.60795205 PAW double counting = 63884.17465195 -62261.34405706 entropy T*S EENTRO = -0.01419368 eigenvalues EBANDS = -2427.57826023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.80089364 eV energy without entropy = -399.78669996 energy(sigma->0) = -399.79616241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13653 total energy-change (2. order) :-0.4562936E+01 (-0.1868341E+00) number of electron 674.0000010 magnetization 25.4694198 augmentation part 200.1791525 magnetization 18.1358082 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.108348 electrons x Angstroem Tr[quadrupol] -14374.118968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 5.764411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53636E+00 rms(broyden)= 0.53634E+00 rms(prec ) = 0.56822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 5.6692 2.3293 1.5776 1.5776 0.7277 0.7277 0.6483 0.6483 0.6978 0.6044 0.3880 0.3880 0.1250 0.2865 0.2865 0.2617 0.2212 0.1981 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.41638261 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403813.72448451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97319423 PAW double counting = 63748.87162728 -62125.33799188 entropy T*S EENTRO = -0.02535465 eigenvalues EBANDS = -2383.92095836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.36382930 eV energy without entropy = -404.33847466 energy(sigma->0) = -404.35537776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.1056974E+01 (-0.2251479E-01) number of electron 674.0000010 magnetization 24.0231673 augmentation part 200.1376659 magnetization 17.6185147 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.022089 electrons x Angstroem Tr[quadrupol] -14374.800986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.845662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50579E+00 rms(broyden)= 0.50578E+00 rms(prec ) = 0.53412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 5.7722 2.3436 1.5885 1.5885 0.7283 0.7283 0.6528 0.6528 0.6736 0.5963 0.3871 0.3871 0.2735 0.2735 0.2702 0.1250 0.1964 0.2074 0.2074 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49796230 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403825.02271322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09630786 PAW double counting = 63714.87224328 -62091.23532557 entropy T*S EENTRO = -0.02909916 eigenvalues EBANDS = -2367.98393514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.42080368 eV energy without entropy = -405.39170452 energy(sigma->0) = -405.41110396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.6004848E+00 (-0.9281005E-02) number of electron 674.0000010 magnetization 23.9074133 augmentation part 200.1171893 magnetization 18.2238107 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.045809 electrons x Angstroem Tr[quadrupol] -14375.494965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.617100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50848E+00 rms(broyden)= 0.50848E+00 rms(prec ) = 0.53498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 5.6905 2.3302 1.5740 1.5740 0.7285 0.7285 0.6500 0.6500 0.6710 0.6067 0.3433 0.3974 0.3974 0.1250 0.3203 0.3203 0.2831 0.2559 0.2017 0.1985 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03515360 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403833.90640753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60108407 PAW double counting = 63690.05906351 -62066.31637199 entropy T*S EENTRO = -0.03034236 eigenvalues EBANDS = -2356.84722376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.02128849 eV energy without entropy = -405.99094613 energy(sigma->0) = -406.01117437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) : 0.1226505E-01 (-0.9310656E-03) number of electron 674.0000010 magnetization 25.5327163 augmentation part 200.1153105 magnetization 19.9139080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.050717 electrons x Angstroem Tr[quadrupol] -14375.546305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -1.790381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50815E+00 rms(broyden)= 0.50815E+00 rms(prec ) = 0.53439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 5.6493 2.3174 1.5591 1.5591 0.8977 0.7310 0.7310 0.6570 0.6570 0.6755 0.4997 0.4331 0.4331 0.3659 0.3659 0.1250 0.2837 0.2537 0.2435 0.1995 0.2003 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86185874 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403834.62771806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61871206 PAW double counting = 63688.15809028 -62064.40956190 entropy T*S EENTRO = -0.03043860 eigenvalues EBANDS = -2355.96372191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.00902344 eV energy without entropy = -405.97858484 energy(sigma->0) = -405.99887724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) : 0.4130189E+00 (-0.4051634E-02) number of electron 674.0000010 magnetization 29.0652055 augmentation part 200.1343349 magnetization 22.4111081 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.001523 electrons x Angstroem Tr[quadrupol] -14374.831761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.062832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47168E+00 rms(broyden)= 0.47167E+00 rms(prec ) = 0.50313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 5.7761 3.0937 2.2421 1.5017 1.5017 0.7219 0.7219 0.8313 0.8313 0.7016 0.6278 0.6278 0.4809 0.3886 0.3886 0.1250 0.3030 0.2892 0.2611 0.2531 0.1990 0.2010 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58948227 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403827.32954911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06108327 PAW double counting = 63713.82850920 -62090.19276984 entropy T*S EENTRO = -0.02792233 eigenvalues EBANDS = -2364.90859395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.59600452 eV energy without entropy = -405.56808219 energy(sigma->0) = -405.58669708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14632 total energy-change (2. order) : 0.1257582E+00 (-0.2039460E-01) number of electron 674.0000010 magnetization 31.9734459 augmentation part 200.1836725 magnetization 23.1586857 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.037729 electrons x Angstroem Tr[quadrupol] -14374.138614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.669561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47206E+00 rms(broyden)= 0.47204E+00 rms(prec ) = 0.49163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 5.8133 4.4782 2.2164 1.4571 1.4571 0.9210 0.9210 0.7199 0.7199 0.6756 0.6358 0.6358 0.4775 0.3893 0.3893 0.1250 0.2929 0.2929 0.2566 0.2633 0.2633 0.1990 0.2010 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32183444 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403821.34432962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52560492 PAW double counting = 63758.72452844 -62135.56384447 entropy T*S EENTRO = -0.01191364 eigenvalues EBANDS = -2372.50588230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.47024627 eV energy without entropy = -405.45833263 energy(sigma->0) = -405.46627505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14191 total energy-change (2. order) : 0.1928152E+00 (-0.1247295E-01) number of electron 674.0000010 magnetization 34.5097017 augmentation part 200.2123771 magnetization 24.7096277 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.088458 electrons x Angstroem Tr[quadrupol] -14373.348050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 3.122666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52536E+00 rms(broyden)= 0.52535E+00 rms(prec ) = 0.53117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 5.7059 5.2659 2.2350 1.4324 1.4324 0.9400 0.9400 0.7186 0.7186 0.6355 0.6355 0.6640 0.4767 0.3894 0.3894 0.1250 0.2861 0.2861 0.2903 0.2903 0.2563 0.1990 0.2010 0.1648 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77475217 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403811.48878787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93772025 PAW double counting = 63788.36127448 -62165.54695191 entropy T*S EENTRO = -0.01167388 eigenvalues EBANDS = -2383.68752027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.27743105 eV energy without entropy = -405.26575718 energy(sigma->0) = -405.27353976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12302 total energy-change (2. order) : 0.3796563E+00 (-0.6148059E-02) number of electron 674.0000010 magnetization 26.2511733 augmentation part 200.2209281 magnetization 15.9532655 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.155768 electrons x Angstroem Tr[quadrupol] -14372.374768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction 5.034027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62776E+00 rms(broyden)= 0.62775E+00 rms(prec ) = 0.63097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 7.0624 2.1610 1.6097 1.6097 1.5393 1.5393 1.0016 1.0016 0.7210 0.7210 0.6351 0.6351 0.6147 0.4766 0.4766 0.3897 0.3897 0.1250 0.3200 0.2851 0.2755 0.2560 0.2010 0.1990 0.1894 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68563185 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403799.13397741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44603109 PAW double counting = 63806.44594496 -62183.72526520 entropy T*S EENTRO = -0.00370220 eigenvalues EBANDS = -2397.99619381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.89777475 eV energy without entropy = -404.89407256 energy(sigma->0) = -404.89654069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15669 total energy-change (2. order) :-0.1713653E+01 (-0.6687021E-01) number of electron 674.0000010 magnetization 18.1801555 augmentation part 200.2120813 magnetization 9.9910577 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.098917 electrons x Angstroem Tr[quadrupol] -14375.864833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -3.491867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44548E+00 rms(broyden)= 0.44547E+00 rms(prec ) = 0.45797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 10.4303 1.8230 1.8230 2.0847 1.6973 1.6973 1.1487 1.1487 0.7234 0.7234 0.6517 0.6517 0.6068 0.5144 0.5144 0.3882 0.3882 0.1250 0.3537 0.3060 0.2887 0.2565 0.2565 0.2010 0.1990 0.1910 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16016127 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403838.81140823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49049363 PAW double counting = 63734.32968426 -62111.44430965 entropy T*S EENTRO = -0.01181416 eigenvalues EBANDS = -2349.70799052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.61142743 eV energy without entropy = -406.59961327 energy(sigma->0) = -406.60748938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15917 total energy-change (2. order) :-0.7805867E+00 (-0.6031315E-01) number of electron 674.0000010 magnetization 14.1988125 augmentation part 200.1734143 magnetization 9.4942936 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.342331 electrons x Angstroem Tr[quadrupol] -14378.742562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction -23.319888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53651E+00 rms(broyden)= 0.53648E+00 rms(prec ) = 0.56725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 12.6042 1.8419 1.8419 1.9953 1.8314 1.8314 1.1654 1.1654 0.7260 0.7260 0.6663 0.6663 0.5281 0.5281 0.5501 0.4481 0.3903 0.3903 0.1250 0.3151 0.3007 0.2849 0.2582 0.2458 0.2010 0.1990 0.1890 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.32899811 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403876.29096249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59961769 PAW double counting = 63659.49513556 -62036.58173205 entropy T*S EENTRO = -0.02891003 eigenvalues EBANDS = -2292.29791693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39201417 eV energy without entropy = -407.36310413 energy(sigma->0) = -407.38237749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13848 total energy-change (2. order) :-0.6413381E+00 (-0.1199834E-01) number of electron 674.0000010 magnetization 9.2187761 augmentation part 200.1291555 magnetization 6.4540619 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.446924 electrons x Angstroem Tr[quadrupol] -14379.699736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005843 eV added-field ion interaction -37.112069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54458E+00 rms(broyden)= 0.54457E+00 rms(prec ) = 0.55828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 14.7841 1.9783 1.9783 1.9481 1.7367 1.7367 1.1553 1.1553 0.7291 0.7291 0.6885 0.6885 0.5580 0.5580 0.5146 0.5146 0.3906 0.3906 0.1250 0.3417 0.3117 0.2861 0.2586 0.2430 0.2235 0.2010 0.1989 0.1658 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.53440196 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403889.89555893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80915429 PAW double counting = 63648.55987730 -62025.83114053 entropy T*S EENTRO = -0.01522762 eigenvalues EBANDS = -2264.57861472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03335229 eV energy without entropy = -408.01812467 energy(sigma->0) = -408.02827641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13512 total energy-change (2. order) :-0.7659827E+00 (-0.1048137E-01) number of electron 674.0000010 magnetization 5.9399937 augmentation part 200.1297001 magnetization 4.6596711 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.569483 electrons x Angstroem Tr[quadrupol] -14380.866199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009488 eV added-field ion interaction -48.988370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43581E+00 rms(broyden)= 0.43580E+00 rms(prec ) = 0.44395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 15.9506 2.0512 2.0512 1.9496 1.6711 1.6711 1.1396 1.1396 0.7361 0.7361 0.6876 0.6876 0.5472 0.5472 0.5214 0.5214 0.3904 0.3904 0.3868 0.1250 0.3290 0.2901 0.2901 0.2607 0.2607 0.2010 0.1989 0.1905 0.1662 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.65445676 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403901.24014379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88457843 PAW double counting = 63621.89142841 -61999.33024206 entropy T*S EENTRO = 0.01283139 eigenvalues EBANDS = -2241.05600010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79933499 eV energy without entropy = -408.81216638 energy(sigma->0) = -408.80361212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11821 total energy-change (2. order) :-0.5054084E+00 (-0.4179056E-02) number of electron 674.0000010 magnetization 4.9157832 augmentation part 200.1526616 magnetization 3.9444201 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.643866 electrons x Angstroem Tr[quadrupol] -14381.646863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012128 eV added-field ion interaction -55.387003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29426E+00 rms(broyden)= 0.29426E+00 rms(prec ) = 0.30495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 16.5519 2.1298 2.1298 1.9197 1.6364 1.6364 1.1255 1.1255 0.7376 0.7376 0.6589 0.6589 0.6153 0.6153 0.5535 0.5535 0.3886 0.3886 0.4375 0.4069 0.1250 0.3246 0.2967 0.2862 0.2587 0.2460 0.2010 0.1990 0.1890 0.1657 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.25318368 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403906.50068325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27883861 PAW double counting = 63598.61907853 -61976.12584173 entropy T*S EENTRO = 0.01549368 eigenvalues EBANDS = -2229.22856887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30474339 eV energy without entropy = -409.32023707 energy(sigma->0) = -409.30990795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.1284468E+00 (-0.1191851E-02) number of electron 674.0000010 magnetization 4.4875308 augmentation part 200.1774855 magnetization 3.6555665 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.648386 electrons x Angstroem Tr[quadrupol] -14381.822815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012299 eV added-field ion interaction -53.841275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25758E+00 rms(broyden)= 0.25758E+00 rms(prec ) = 0.27598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 17.7868 2.3461 2.3461 1.6825 1.4718 1.4718 1.2388 1.2388 1.0685 1.0685 0.7232 0.7232 0.6777 0.6777 0.5777 0.5777 0.5324 0.5324 0.3903 0.3903 0.1250 0.3542 0.3121 0.2857 0.2779 0.2560 0.2508 0.2010 0.1990 0.1893 0.1661 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.79874077 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403901.19023176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09311071 PAW double counting = 63599.06576265 -61976.69812973 entropy T*S EENTRO = 0.01035200 eigenvalues EBANDS = -2235.89655077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43319018 eV energy without entropy = -409.44354218 energy(sigma->0) = -409.43664084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10946 total energy-change (2. order) :-0.2070155E+00 (-0.1754961E-02) number of electron 674.0000010 magnetization 3.6198240 augmentation part 200.2041931 magnetization 2.9072451 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.616742 electrons x Angstroem Tr[quadrupol] -14381.383168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011128 eV added-field ion interaction -49.373436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21124E+00 rms(broyden)= 0.21124E+00 rms(prec ) = 0.22718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 20.3539 2.5166 2.5166 1.8909 1.8909 1.2770 1.2770 1.4454 1.0211 1.0211 0.7244 0.7244 0.6724 0.6724 0.5915 0.5915 0.5493 0.5493 0.3901 0.3901 0.4305 0.1250 0.3362 0.3041 0.2876 0.2655 0.2565 0.2465 0.2010 0.1990 0.1892 0.1658 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.26775071 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403882.52100349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77449924 PAW double counting = 63631.54200103 -62009.60034123 entropy T*S EENTRO = 0.00700827 eigenvalues EBANDS = -2258.49387614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64020563 eV energy without entropy = -409.64721390 energy(sigma->0) = -409.64254172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.2950670E+00 (-0.2184379E-02) number of electron 674.0000010 magnetization 2.7848080 augmentation part 200.2405159 magnetization 2.2611255 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.578607 electrons x Angstroem Tr[quadrupol] -14380.810091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009794 eV added-field ion interaction -44.594240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15844E+00 rms(broyden)= 0.15844E+00 rms(prec ) = 0.17132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 22.1092 2.5480 2.5480 1.9176 1.9176 1.5069 1.2836 1.2836 1.0595 1.0595 0.7277 0.7277 0.6815 0.6815 0.6153 0.6153 0.5877 0.5360 0.5360 0.3897 0.3897 0.1250 0.3573 0.3073 0.3007 0.2881 0.2593 0.2498 0.2498 0.2010 0.1990 0.1892 0.1660 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.04828028 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403857.78675641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31982674 PAW double counting = 63653.03466383 -62031.54437137 entropy T*S EENTRO = 0.00380505 eigenvalues EBANDS = -2287.39447669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93527261 eV energy without entropy = -409.93907766 energy(sigma->0) = -409.93654096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.1312425E+00 (-0.6959046E-03) number of electron 674.0000010 magnetization 2.3614995 augmentation part 200.2569688 magnetization 1.9714465 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.562493 electrons x Angstroem Tr[quadrupol] -14380.688655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009256 eV added-field ion interaction -41.673993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13818E+00 rms(broyden)= 0.13817E+00 rms(prec ) = 0.15833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 22.8231 2.7160 2.7160 1.8271 1.8271 1.5328 1.3006 1.3006 1.1098 1.1098 0.7268 0.7268 0.6838 0.6838 0.6521 0.6521 0.5871 0.5525 0.5525 0.3904 0.3904 0.1250 0.3879 0.3670 0.3122 0.2852 0.2852 0.2552 0.2552 0.2408 0.2010 0.1990 0.1892 0.1659 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.96906523 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403846.45108794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10768342 PAW double counting = 63643.63620940 -62022.21058214 entropy T*S EENTRO = 0.00154878 eigenvalues EBANDS = -2301.50310778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06651507 eV energy without entropy = -410.06806385 energy(sigma->0) = -410.06703133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.9217324E-01 (-0.4724667E-03) number of electron 674.0000010 magnetization 1.8250952 augmentation part 200.2657537 magnetization 1.5105236 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.538135 electrons x Angstroem Tr[quadrupol] -14380.432879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008472 eV added-field ion interaction -38.263783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13132E+00 rms(broyden)= 0.13132E+00 rms(prec ) = 0.15584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 23.3579 2.8867 2.8867 1.7800 1.7800 1.5689 1.3189 1.3189 1.1143 1.1143 0.7218 0.7218 0.7504 0.7504 0.6690 0.6690 0.5909 0.5909 0.5552 0.4882 0.3903 0.3903 0.3690 0.1250 0.3126 0.2924 0.2892 0.2573 0.2573 0.2436 0.1892 0.2010 0.1991 0.1995 0.1659 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.38005946 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403834.88832370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95903749 PAW double counting = 63644.42254606 -62023.05454389 entropy T*S EENTRO = 0.00082052 eigenvalues EBANDS = -2316.36204023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15868831 eV energy without entropy = -410.15950882 energy(sigma->0) = -410.15896181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) :-0.9236695E-01 (-0.6431655E-03) number of electron 674.0000010 magnetization 1.3779756 augmentation part 200.2749918 magnetization 1.1683755 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.498667 electrons x Angstroem Tr[quadrupol] -14379.887701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007275 eV added-field ion interaction -33.969621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11057E+00 rms(broyden)= 0.11057E+00 rms(prec ) = 0.13429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 23.6001 3.0027 3.0027 1.7790 1.7790 1.6195 1.3265 1.3265 1.0166 1.0166 0.9160 0.9160 0.7202 0.7202 0.6801 0.6801 0.5996 0.5996 0.5299 0.5299 0.3901 0.3901 0.4027 0.1250 0.3358 0.3109 0.2868 0.2868 0.2582 0.2517 0.2456 0.2010 0.1990 0.1892 0.1659 0.1662 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.67541936 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403816.06227400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78217015 PAW double counting = 63650.99379242 -62029.71928405 entropy T*S EENTRO = -0.00082959 eigenvalues EBANDS = -2339.30380551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25105525 eV energy without entropy = -410.25022567 energy(sigma->0) = -410.25077873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.1256934E+00 (-0.6764299E-03) number of electron 674.0000010 magnetization 1.1544742 augmentation part 200.2877061 magnetization 1.0417858 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.446640 electrons x Angstroem Tr[quadrupol] -14379.133418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005836 eV added-field ion interaction -27.760280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87426E-01 rms(broyden)= 0.87424E-01 rms(prec ) = 0.10607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 23.7066 3.0518 3.0518 1.9450 1.7552 1.7552 1.3308 1.3308 1.0591 1.0591 1.0650 1.0650 0.7242 0.7242 0.6783 0.6783 0.6104 0.6104 0.5636 0.5636 0.4984 0.3900 0.3900 0.1250 0.3651 0.3096 0.3096 0.2869 0.2799 0.2566 0.2518 0.2416 0.2010 0.1990 0.1892 0.1660 0.1662 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.88619839 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403791.55792915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56472923 PAW double counting = 63659.99573667 -62038.81846460 entropy T*S EENTRO = -0.00159463 eigenvalues EBANDS = -2369.82918048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37674861 eV energy without entropy = -410.37515398 energy(sigma->0) = -410.37621706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.1422540E+00 (-0.6842642E-03) number of electron 674.0000010 magnetization 0.9367847 augmentation part 200.3031811 magnetization 0.8721848 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.372416 electrons x Angstroem Tr[quadrupol] -14377.895059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004057 eV added-field ion interaction -22.035885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77596E-01 rms(broyden)= 0.77594E-01 rms(prec ) = 0.92862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 23.9228 3.2250 3.2250 2.3147 1.7443 1.7443 1.3318 1.3318 1.1235 1.1235 1.0741 1.0741 0.7250 0.7250 0.6754 0.6754 0.6344 0.6344 0.5944 0.5944 0.5053 0.4953 0.3902 0.3902 0.1250 0.3581 0.3113 0.2988 0.2883 0.2724 0.2570 0.2501 0.2429 0.2010 0.1990 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.61237230 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403760.32561742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33831857 PAW double counting = 63663.57867276 -62042.40108847 entropy T*S EENTRO = -0.00128363 eigenvalues EBANDS = -2406.70413265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51900258 eV energy without entropy = -410.51771894 energy(sigma->0) = -410.51857470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12076 total energy-change (2. order) :-0.1216767E+00 (-0.9237042E-03) number of electron 674.0000010 magnetization 0.8894817 augmentation part 200.3187924 magnetization 0.8477862 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.282644 electrons x Angstroem Tr[quadrupol] -14376.358564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002337 eV added-field ion interaction -15.880746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54811E-01 rms(broyden)= 0.54809E-01 rms(prec ) = 0.60922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 24.0731 3.4232 3.4232 2.3557 1.8135 1.8135 1.3304 1.3304 1.1124 1.1124 1.1199 0.7241 0.7241 0.6782 0.6782 0.7531 0.7531 0.6307 0.6307 0.6621 0.6621 0.5302 0.3901 0.3901 0.1250 0.3651 0.3482 0.3089 0.2938 0.2866 0.2705 0.2566 0.2493 0.2421 0.1990 0.2010 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.76923120 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403724.06167891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12233105 PAW double counting = 63669.91198820 -62048.73735808 entropy T*S EENTRO = -0.00133436 eigenvalues EBANDS = -2449.02761430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64067923 eV energy without entropy = -410.63934487 energy(sigma->0) = -410.64023444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.8329884E-01 (-0.6325122E-03) number of electron 674.0000010 magnetization 0.9487185 augmentation part 200.3302253 magnetization 0.8754168 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.209250 electrons x Angstroem Tr[quadrupol] -14375.091028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001281 eV added-field ion interaction -10.508367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42045E-01 rms(broyden)= 0.42042E-01 rms(prec ) = 0.43177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 24.0642 3.4816 3.4816 2.5409 1.8182 1.8182 1.3306 1.3306 1.0643 1.0643 1.0917 1.0917 0.7231 0.7231 0.6785 0.6785 0.7088 0.7088 0.6999 0.6152 0.6152 0.5861 0.4569 0.3901 0.3901 0.1250 0.3677 0.3104 0.3104 0.2954 0.2894 0.2659 0.2564 0.2498 0.2424 0.1990 0.2010 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14266628 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403695.49780501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97273412 PAW double counting = 63677.22072062 -62056.05818037 entropy T*S EENTRO = -0.00145556 eigenvalues EBANDS = -2482.88641411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72397807 eV energy without entropy = -410.72252251 energy(sigma->0) = -410.72349288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.2444443E-01 (-0.2567243E-03) number of electron 674.0000010 magnetization 0.8728310 augmentation part 200.3339253 magnetization 0.7511566 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.170587 electrons x Angstroem Tr[quadrupol] -14374.465235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000851 eV added-field ion interaction -5.512961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40890E-01 rms(broyden)= 0.40889E-01 rms(prec ) = 0.43166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 23.9040 4.3753 3.7313 2.9129 1.7886 1.7886 1.3298 1.3298 1.4603 1.4603 1.0414 1.0414 0.7241 0.7241 0.8481 0.8481 0.6836 0.6836 0.6244 0.6244 0.6394 0.6394 0.4814 0.3901 0.3901 0.4115 0.1250 0.3616 0.3082 0.3082 0.2911 0.2850 0.2639 0.2563 0.2493 0.2422 0.2010 0.1990 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13850231 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403680.39638375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92384683 PAW double counting = 63679.41844018 -62058.24487646 entropy T*S EENTRO = -0.00125007 eigenvalues EBANDS = -2502.97045749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74842250 eV energy without entropy = -410.74717243 energy(sigma->0) = -410.74800581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12498 total energy-change (2. order) :-0.9928826E-01 (-0.8651069E-03) number of electron 674.0000010 magnetization 0.6024658 augmentation part 200.3455195 magnetization 0.4241919 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.097946 electrons x Angstroem Tr[quadrupol] -14372.597256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -6.672148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51543E-01 rms(broyden)= 0.51542E-01 rms(prec ) = 0.58174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 23.5655 8.5801 3.0290 3.0290 1.8247 1.8247 1.7083 1.3290 1.3290 1.3577 1.0411 1.0411 1.0310 0.7239 0.7239 0.6845 0.6845 0.7281 0.7281 0.6260 0.6260 0.6500 0.5662 0.4856 0.3901 0.3901 0.1250 0.3685 0.3308 0.3109 0.2964 0.2860 0.2735 0.2559 0.2559 0.2487 0.2418 0.2010 0.1990 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97988628 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403648.33455052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76583104 PAW double counting = 63683.65368670 -62062.49385088 entropy T*S EENTRO = -0.00101822 eigenvalues EBANDS = -2533.80145112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84771076 eV energy without entropy = -410.84669254 energy(sigma->0) = -410.84737135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.9511286E-01 (-0.4128207E-03) number of electron 674.0000010 magnetization 0.3112860 augmentation part 200.3502137 magnetization 0.1700278 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.074896 electrons x Angstroem Tr[quadrupol] -14371.901493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -5.995822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43893E-01 rms(broyden)= 0.43893E-01 rms(prec ) = 0.50427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 23.5749 9.8755 2.9316 2.9316 1.9811 1.8377 1.8377 1.3289 1.3289 1.1920 1.1920 1.0246 1.0246 0.7236 0.7236 0.8174 0.8174 0.6820 0.6820 0.6186 0.6186 0.5894 0.5894 0.4989 0.3901 0.3901 0.4253 0.1250 0.3716 0.3251 0.3101 0.2923 0.2904 0.2710 0.2570 0.2519 0.2436 0.2436 0.2010 0.1990 0.1892 0.1659 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65632845 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403634.71425712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64346067 PAW double counting = 63686.34046366 -62065.21994908 entropy T*S EENTRO = -0.00124486 eigenvalues EBANDS = -2548.03138131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94282362 eV energy without entropy = -410.94157876 energy(sigma->0) = -410.94240867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.2982595E-01 (-0.1269220E-03) number of electron 674.0000010 magnetization -0.1804515 augmentation part 200.3488772 magnetization -0.2495710 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.085984 electrons x Angstroem Tr[quadrupol] -14371.917272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -7.396569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32555E-01 rms(broyden)= 0.32555E-01 rms(prec ) = 0.37833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 24.5246 7.9718 2.8213 2.0223 1.8417 1.8417 1.1651 1.1651 1.2195 1.2195 1.0790 1.0790 1.0091 0.7115 0.7115 0.6478 0.6478 0.6708 0.6407 0.5200 0.5200 0.4359 0.3922 0.3574 0.3140 0.3140 0.2948 0.1641 0.1671 0.1662 0.1878 0.1958 0.1958 0.2011 0.2708 0.2369 0.2555 0.2418 0.2456 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25552901 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403635.89989546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61539507 PAW double counting = 63687.13666813 -62066.03645310 entropy T*S EENTRO = -0.00156114 eigenvalues EBANDS = -2545.42608805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97264958 eV energy without entropy = -410.97108844 energy(sigma->0) = -410.97212920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12532 total energy-change (2. order) : 0.3315431E-01 (-0.4709889E-03) number of electron 674.0000010 magnetization -0.1732924 augmentation part 200.3367054 magnetization -0.1269991 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.157967 electrons x Angstroem Tr[quadrupol] -14372.697603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -15.002676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21393E-01 rms(broyden)= 0.21390E-01 rms(prec ) = 0.22091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 24.4940 8.2713 2.8309 1.8830 1.8830 2.0433 1.1596 1.1596 1.3287 1.3287 1.0611 1.0611 1.0403 0.7084 0.7084 0.6564 0.6564 0.6593 0.6593 0.5725 0.5188 0.4316 0.4316 0.3606 0.3499 0.3124 0.3124 0.1634 0.1662 0.1673 0.1867 0.1933 0.1985 0.2054 0.2939 0.2223 0.2701 0.2417 0.2549 0.2460 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64890909 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403657.83854129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69881682 PAW double counting = 63676.34081294 -62055.17250671 entropy T*S EENTRO = -0.00140558 eigenvalues EBANDS = -2515.99933650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93949527 eV energy without entropy = -410.93808968 energy(sigma->0) = -410.93902674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.1890375E-01 (-0.4949755E-04) number of electron 674.0000010 magnetization -0.1094920 augmentation part 200.3328100 magnetization -0.0607790 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.164489 electrons x Angstroem Tr[quadrupol] -14372.653715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction -16.112894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16887E-01 rms(broyden)= 0.16887E-01 rms(prec ) = 0.17920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 24.4951 9.5272 2.8232 1.9260 1.9260 2.0399 1.5203 1.5203 1.1653 1.1653 1.2648 1.0583 1.0583 0.7037 0.7037 0.8435 0.6534 0.6534 0.6711 0.6711 0.5074 0.5074 0.4300 0.4056 0.3602 0.3388 0.3103 0.3103 0.1640 0.1670 0.1662 0.1881 0.1914 0.1978 0.2014 0.2940 0.2700 0.2567 0.2398 0.2398 0.2497 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53862956 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403658.90813524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69225524 PAW double counting = 63678.54283272 -62057.37166580 entropy T*S EENTRO = -0.00136489 eigenvalues EBANDS = -2513.83470657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95839902 eV energy without entropy = -410.95703413 energy(sigma->0) = -410.95794406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.3733472E-01 (-0.1155349E-03) number of electron 674.0000010 magnetization -0.1195837 augmentation part 200.3244696 magnetization -0.0831984 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.177680 electrons x Angstroem Tr[quadrupol] -14372.707354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction -16.874885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11212E-01 rms(broyden)= 0.11211E-01 rms(prec ) = 0.12398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 24.5406 10.3910 2.8219 2.3011 1.8563 1.8563 1.6383 1.1427 1.1427 1.3088 1.3088 1.0506 1.0506 1.0610 0.7046 0.7046 0.6620 0.6620 0.6613 0.6613 0.5536 0.5180 0.5180 0.4300 0.3864 0.3591 0.1607 0.1667 0.1662 0.1762 0.3195 0.3110 0.1889 0.1988 0.2015 0.2964 0.2845 0.2694 0.2576 0.2424 0.2424 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.77650645 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403662.59803195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68034956 PAW double counting = 63682.04681546 -62060.86966349 entropy T*S EENTRO = -0.00146018 eigenvalues EBANDS = -2509.41400556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99573374 eV energy without entropy = -410.99427357 energy(sigma->0) = -410.99524702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.2431358E-01 (-0.3664674E-04) number of electron 674.0000010 magnetization -0.1356905 augmentation part 200.3230063 magnetization -0.0961332 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.185500 electrons x Angstroem Tr[quadrupol] -14372.774950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction -17.064116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86505E-02 rms(broyden)= 0.86502E-02 rms(prec ) = 0.92574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 24.5595 10.6591 2.8391 2.5832 1.8450 1.8450 1.6199 1.1387 1.1387 1.2692 1.2692 1.3177 0.9687 0.9687 0.7045 0.7045 0.7595 0.7595 0.6492 0.6492 0.5599 0.5599 0.5522 0.4618 0.3913 0.3765 0.3588 0.3146 0.3146 0.1629 0.1669 0.1662 0.1838 0.1884 0.1988 0.2014 0.2950 0.2773 0.2689 0.2573 0.2413 0.2468 0.2468 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.58719214 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403664.48267934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66316299 PAW double counting = 63682.28211710 -62061.11122775 entropy T*S EENTRO = -0.00150774 eigenvalues EBANDS = -2507.34086069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02004732 eV energy without entropy = -411.01853958 energy(sigma->0) = -411.01954474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.1421806E-01 (-0.1507014E-04) number of electron 674.0000010 magnetization -0.0901753 augmentation part 200.3240942 magnetization -0.0465116 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.191524 electrons x Angstroem Tr[quadrupol] -14372.843097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -17.046844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85286E-02 rms(broyden)= 0.85284E-02 rms(prec ) = 0.89543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 18.0872 8.3834 2.8436 2.5740 1.8133 1.5536 1.5536 1.0844 1.0844 1.0735 1.0735 1.1204 0.8721 0.7562 0.7562 0.6681 0.6681 0.4266 0.4266 0.5047 0.5047 0.4195 0.3842 0.3535 0.1656 0.1656 0.1677 0.1892 0.2017 0.3196 0.3196 0.3028 0.2984 0.2690 0.2690 0.2733 0.2309 0.2454 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.60439721 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403665.60899981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65001378 PAW double counting = 63681.19375177 -62060.02811173 entropy T*S EENTRO = -0.00150235 eigenvalues EBANDS = -2506.22757022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03426538 eV energy without entropy = -411.03276303 energy(sigma->0) = -411.03376460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.1742683E-01 (-0.2598076E-04) number of electron 674.0000010 magnetization 0.0079854 augmentation part 200.3242541 magnetization 0.0377906 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.200986 electrons x Angstroem Tr[quadrupol] -14372.948390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001182 eV added-field ion interaction -16.689638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73749E-02 rms(broyden)= 0.73745E-02 rms(prec ) = 0.88260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 17.7586 9.0725 2.9814 2.6176 1.9170 1.5628 1.5628 1.2588 1.2588 1.0429 1.0429 1.0822 1.0822 0.7446 0.7446 0.6716 0.6716 0.5586 0.4342 0.4342 0.4575 0.4392 0.4392 0.3788 0.3535 0.1656 0.1656 0.1677 0.1889 0.1998 0.3156 0.3156 0.3024 0.2969 0.2295 0.2295 0.2662 0.2662 0.2617 0.2418 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.96149529 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403667.70585405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64033701 PAW double counting = 63679.79833824 -62058.62628079 entropy T*S EENTRO = -0.00148355 eigenvalues EBANDS = -2504.50200033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05169221 eV energy without entropy = -411.05020866 energy(sigma->0) = -411.05119769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.1156376E-01 (-0.2141647E-04) number of electron 674.0000010 magnetization 0.0473237 augmentation part 200.3239142 magnetization 0.0536645 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.205452 electrons x Angstroem Tr[quadrupol] -14373.060199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction -15.221542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45751E-02 rms(broyden)= 0.45747E-02 rms(prec ) = 0.58046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 17.6919 9.7816 3.3027 2.5729 2.0348 1.5550 1.5550 1.4953 1.4953 1.0408 1.0408 1.0746 1.0746 0.7444 0.7444 0.6734 0.6734 0.6585 0.4283 0.4283 0.4854 0.4854 0.4374 0.3807 0.1656 0.1656 0.1677 0.3490 0.3490 0.1889 0.2001 0.3161 0.3001 0.3001 0.2253 0.2281 0.2873 0.2682 0.2682 0.2523 0.2425 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.42953731 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403668.85661709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63381782 PAW double counting = 63678.54566333 -62057.36563718 entropy T*S EENTRO = -0.00153642 eigenvalues EBANDS = -2504.83223971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06325597 eV energy without entropy = -411.06171955 energy(sigma->0) = -411.06274383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8830 total energy-change (2. order) :-0.4441694E-02 (-0.6192005E-05) number of electron 674.0000010 magnetization 0.0407256 augmentation part 200.3236815 magnetization 0.0362942 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.208777 electrons x Angstroem Tr[quadrupol] -14373.155778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -14.222046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33439E-02 rms(broyden)= 0.33436E-02 rms(prec ) = 0.35511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 17.6258 9.9960 3.5952 2.5319 2.1649 1.7960 1.5658 1.5658 1.3691 1.0463 1.0463 1.1228 1.1228 0.7489 0.7194 0.7194 0.6768 0.6768 0.5929 0.4204 0.4204 0.4819 0.4819 0.3868 0.3820 0.1656 0.1656 0.1677 0.3529 0.1889 0.2000 0.3340 0.2153 0.3172 0.2991 0.2991 0.2292 0.2784 0.2652 0.2602 0.2486 0.2421 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42899392 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403669.79501724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63184293 PAW double counting = 63677.30293719 -62056.11623830 entropy T*S EENTRO = -0.00153083 eigenvalues EBANDS = -2504.90244130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06769766 eV energy without entropy = -411.06616683 energy(sigma->0) = -411.06718739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7650 total energy-change (2. order) :-0.2182459E-02 (-0.2891638E-05) number of electron 674.0000010 magnetization 0.0048624 augmentation part 200.3235162 magnetization -0.0001926 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.212786 electrons x Angstroem Tr[quadrupol] -14373.225225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001325 eV added-field ion interaction -13.860293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23959E-02 rms(broyden)= 0.23957E-02 rms(prec ) = 0.26832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 17.9706 10.0885 3.9360 2.4502 2.4502 1.8555 1.6290 1.6290 1.3088 1.0023 1.0023 1.1354 1.1354 0.8623 0.7526 0.7526 0.7499 0.6543 0.6543 0.4269 0.4269 0.5101 0.5101 0.4320 0.3923 0.3857 0.3633 0.1655 0.1655 0.1676 0.1891 0.3298 0.1993 0.3170 0.2159 0.3005 0.2965 0.2264 0.2744 0.2659 0.2585 0.2458 0.2425 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79069662 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403670.65907922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63088090 PAW double counting = 63676.35966902 -62055.16757299 entropy T*S EENTRO = -0.00153094 eigenvalues EBANDS = -2504.40669948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06988012 eV energy without entropy = -411.06834918 energy(sigma->0) = -411.06936981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7529 total energy-change (2. order) :-0.1643120E-02 (-0.2655922E-05) number of electron 674.0000010 magnetization 0.0042436 augmentation part 200.3240972 magnetization 0.0052293 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.217525 electrons x Angstroem Tr[quadrupol] -14373.273928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction -14.168955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16756E-02 rms(broyden)= 0.16753E-02 rms(prec ) = 0.21664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 11.5155 9.9843 2.6251 2.6251 2.1714 1.3681 1.3681 1.5916 1.5916 1.0292 1.0292 1.1786 0.7892 0.7892 0.7472 0.7472 0.5982 0.4446 0.4446 0.5084 0.5084 0.4150 0.3907 0.1652 0.1673 0.1662 0.1887 0.2100 0.3492 0.3492 0.3266 0.3155 0.2959 0.2259 0.2758 0.2646 0.2544 0.2369 0.2447 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.48197555 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403671.58694003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62920380 PAW double counting = 63675.55694708 -62054.36373468 entropy T*S EENTRO = -0.00151297 eigenvalues EBANDS = -2503.17121795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07152324 eV energy without entropy = -411.07001027 energy(sigma->0) = -411.07101892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6838 total energy-change (2. order) :-0.8982745E-03 (-0.1201650E-05) number of electron 674.0000010 magnetization -0.0046074 augmentation part 200.3246001 magnetization -0.0048155 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.218519 electrons x Angstroem Tr[quadrupol] -14373.246879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -14.885699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11654E-02 rms(broyden)= 0.11650E-02 rms(prec ) = 0.14055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 11.7510 9.8886 2.7911 2.7911 2.3628 1.3561 1.3561 1.7034 1.7034 1.0276 1.0276 1.1755 0.8329 0.8329 0.7265 0.7265 0.6237 0.6237 0.4681 0.4681 0.5075 0.4243 0.3967 0.3727 0.3497 0.3353 0.1952 0.1871 0.1672 0.1661 0.1661 0.3155 0.2166 0.2962 0.2877 0.2754 0.2674 0.2364 0.2517 0.2452 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.76521847 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403671.67287701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62752927 PAW double counting = 63675.60584357 -62054.41485899 entropy T*S EENTRO = -0.00151163 eigenvalues EBANDS = -2502.36552116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07242152 eV energy without entropy = -411.07090988 energy(sigma->0) = -411.07191764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6830 total energy-change (2. order) :-0.6805995E-03 (-0.1174660E-05) number of electron 674.0000010 magnetization -0.0015340 augmentation part 200.3248269 magnetization -0.0002682 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.221045 electrons x Angstroem Tr[quadrupol] -14373.243869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -15.717293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95170E-03 rms(broyden)= 0.95120E-03 rms(prec ) = 0.10379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 11.8675 9.9655 2.9857 2.7452 2.3508 1.8477 1.8477 1.3340 1.3340 1.0334 1.0334 1.0421 1.0421 0.7975 0.7975 0.7050 0.7050 0.5779 0.5779 0.5124 0.5124 0.4476 0.4008 0.3903 0.3558 0.3502 0.1652 0.1652 0.1903 0.1660 0.1670 0.2148 0.3186 0.3119 0.2960 0.2772 0.2358 0.2426 0.2454 0.2517 0.2665 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.93359201 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403672.29211730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62728396 PAW double counting = 63675.39611482 -62054.20513293 entropy T*S EENTRO = -0.00151164 eigenvalues EBANDS = -2500.91508700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07310212 eV energy without entropy = -411.07159047 energy(sigma->0) = -411.07259824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6013 total energy-change (2. order) :-0.3317742E-03 (-0.6643998E-06) number of electron 674.0000010 magnetization -0.0057683 augmentation part 200.3246040 magnetization -0.0048458 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.223058 electrons x Angstroem Tr[quadrupol] -14373.231774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001456 eV added-field ion interaction -16.525954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66684E-03 rms(broyden)= 0.66614E-03 rms(prec ) = 0.82215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 12.1306 9.6518 3.4783 2.6135 2.2574 1.9744 1.9744 1.3556 1.3556 1.1829 1.1829 1.0270 1.0270 0.7973 0.7973 0.7192 0.7192 0.6332 0.5894 0.4952 0.4952 0.4954 0.4147 0.4147 0.3837 0.1907 0.1689 0.1689 0.1657 0.1668 0.3535 0.3438 0.2152 0.3152 0.2955 0.3022 0.2312 0.2754 0.2667 0.2428 0.2453 0.2504 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.12490506 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403672.82714722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62808752 PAW double counting = 63675.79509923 -62054.60646656 entropy T*S EENTRO = -0.00151100 eigenvalues EBANDS = -2499.57015688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07343389 eV energy without entropy = -411.07192289 energy(sigma->0) = -411.07293022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6290 total energy-change (2. order) :-0.2562805E-03 (-0.4664101E-06) number of electron 674.0000010 magnetization -0.0063821 augmentation part 200.3245231 magnetization -0.0044500 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.222928 electrons x Angstroem Tr[quadrupol] -14373.726413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction -7.204493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15103E-02 rms(broyden)= 0.15099E-02 rms(prec ) = 0.21357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 12.2088 9.5070 3.5798 2.5525 2.3914 2.0364 2.0364 1.3493 1.3493 1.2565 1.2565 1.0310 1.0310 0.8394 0.8394 0.7179 0.7179 0.6497 0.4941 0.4941 0.5876 0.5317 0.5317 0.0897 0.4299 0.3890 0.1646 0.1661 0.1672 0.1896 0.3649 0.3502 0.2144 0.3332 0.3151 0.2991 0.2991 0.2316 0.2756 0.2689 0.2428 0.2452 0.2531 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44636751 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.32041101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62863499 PAW double counting = 63675.96084661 -62054.77397585 entropy T*S EENTRO = -0.00150854 eigenvalues EBANDS = -2508.39739984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07369017 eV energy without entropy = -411.07218163 energy(sigma->0) = -411.07318732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) :-0.5373499E-04 (-0.1019330E-06) number of electron 674.0000010 magnetization -0.0088591 augmentation part 200.3244862 magnetization -0.0068111 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.222619 electrons x Angstroem Tr[quadrupol] -14373.964169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001450 eV added-field ion interaction -2.545028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91710E-03 rms(broyden)= 0.91660E-03 rms(prec ) = 0.13084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 10.7665 5.3446 3.6199 2.5923 2.0003 1.8923 1.8923 1.4235 1.4235 1.0931 1.0931 0.9110 0.9110 0.7414 0.7414 0.6821 0.6821 0.5463 0.5463 0.5933 0.0996 0.4523 0.4523 0.1730 0.1659 0.1674 0.1921 0.3780 0.3780 0.3523 0.3367 0.3113 0.3057 0.2853 0.2315 0.2735 0.2669 0.2543 0.2416 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10583640 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.34913077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62863487 PAW double counting = 63676.01616485 -62054.82927483 entropy T*S EENTRO = -0.00150859 eigenvalues EBANDS = -2513.02822180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07374391 eV energy without entropy = -411.07223531 energy(sigma->0) = -411.07324104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5258 total energy-change (2. order) :-0.1002097E-03 (-0.2119595E-06) number of electron 674.0000010 magnetization -0.0069682 augmentation part 200.3245084 magnetization -0.0044931 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.223512 electrons x Angstroem Tr[quadrupol] -14374.065961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001461 eV added-field ion interaction -0.554622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13836E-02 rms(broyden)= 0.13832E-02 rms(prec ) = 0.19610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 10.7736 4.9440 4.9440 2.5901 2.2326 1.8570 1.8570 1.2580 1.2580 1.2204 1.0241 1.0241 0.9898 0.7746 0.7746 0.7117 0.7117 0.6644 0.6644 0.0361 0.5715 0.4971 0.4465 0.4082 0.1722 0.1659 0.1674 0.3824 0.1921 0.3530 0.3366 0.3126 0.3076 0.2315 0.2398 0.2434 0.2502 0.2629 0.2855 0.2732 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09623155 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.31682812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62826355 PAW double counting = 63675.91465151 -62054.72716588 entropy T*S EENTRO = -0.00151057 eigenvalues EBANDS = -2515.05124213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07384412 eV energy without entropy = -411.07233355 energy(sigma->0) = -411.07334059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3826 total energy-change (2. order) :-0.6314123E-04 (-0.1123025E-06) number of electron 674.0000010 magnetization -0.0021915 augmentation part 200.3244985 magnetization -0.0003318 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.224899 electrons x Angstroem Tr[quadrupol] -14374.122076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 0.112947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95579E-03 rms(broyden)= 0.95531E-03 rms(prec ) = 0.13432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 10.8489 5.3749 4.9910 2.5859 2.3395 1.8470 1.8470 1.2826 1.2826 1.2745 1.0497 1.0497 0.8245 0.8245 0.9258 0.7675 0.7675 0.6548 0.6548 0.0390 0.5298 0.5298 0.4977 0.4301 0.3857 0.3758 0.1721 0.1659 0.1674 0.1921 0.3519 0.3352 0.3099 0.3048 0.2855 0.2734 0.2657 0.2298 0.2580 0.2494 0.2433 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76378221 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.68441438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62876232 PAW double counting = 63675.84698112 -62054.66005965 entropy T*S EENTRO = -0.00150960 eigenvalues EBANDS = -2515.35120525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07390726 eV energy without entropy = -411.07239766 energy(sigma->0) = -411.07340406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3495 total energy-change (2. order) :-0.1970372E-04 (-0.6397509E-07) number of electron 674.0000010 magnetization 0.0007817 augmentation part 200.3244315 magnetization 0.0014874 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.225586 electrons x Angstroem Tr[quadrupol] -14374.129976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 0.113292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97471E-03 rms(broyden)= 0.97424E-03 rms(prec ) = 0.14133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 10.8696 6.1734 4.5766 2.5801 2.3786 1.8791 1.8791 1.3051 1.3051 1.5202 1.0258 1.0258 0.8620 0.8620 0.9039 0.9039 0.7668 0.6648 0.6648 0.6185 0.0414 0.4940 0.4940 0.4473 0.4026 0.3833 0.1714 0.1658 0.1676 0.1903 0.2010 0.3532 0.3352 0.3095 0.3095 0.2312 0.2945 0.2860 0.2669 0.2734 0.2444 0.2430 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76411818 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.82353706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62910217 PAW double counting = 63675.87236497 -62054.68564321 entropy T*S EENTRO = -0.00150940 eigenvalues EBANDS = -2515.21257857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07392696 eV energy without entropy = -411.07241756 energy(sigma->0) = -411.07342383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.2785044E-04 (-0.4805747E-07) number of electron 674.0000010 magnetization -0.0001187 augmentation part 200.3244053 magnetization -0.0001121 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.226129 electrons x Angstroem Tr[quadrupol] -14374.136340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001496 eV added-field ion interaction 0.113565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84005E-03 rms(broyden)= 0.83951E-03 rms(prec ) = 0.12219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 10.9181 6.1951 4.6471 2.6339 2.4912 1.8720 1.8720 1.7762 1.3211 1.3211 1.0762 1.0762 0.8612 0.8612 0.9129 0.9129 0.7903 0.6749 0.6749 0.6229 0.0440 0.5120 0.4470 0.4470 0.4287 0.3866 0.3826 0.1712 0.1658 0.1674 0.1931 0.1832 0.3522 0.3347 0.3133 0.3065 0.2304 0.2859 0.2798 0.2667 0.2732 0.2519 0.2443 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76438376 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.92178252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62928670 PAW double counting = 63675.85291241 -62054.66623610 entropy T*S EENTRO = -0.00151105 eigenvalues EBANDS = -2515.11476398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07395481 eV energy without entropy = -411.07244376 energy(sigma->0) = -411.07345113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2812 total energy-change (2. order) :-0.4601142E-04 (-0.1953053E-07) number of electron 674.0000010 magnetization 0.0019294 augmentation part 200.3244240 magnetization 0.0020949 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.226792 electrons x Angstroem Tr[quadrupol] -14374.108289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction -0.562761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74499E-03 rms(broyden)= 0.74439E-03 rms(prec ) = 0.10970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 10.4074 5.2968 4.3172 2.4750 2.4750 1.8926 1.8926 1.8231 1.0439 1.0439 1.0150 0.7126 0.7126 0.8569 0.8026 0.6722 0.0390 0.6247 0.5525 0.5025 0.1661 0.1661 0.1781 0.4316 0.3838 0.3838 0.3690 0.2138 0.2664 0.2664 0.3367 0.3291 0.3052 0.3052 0.2764 0.2734 0.2366 0.2576 0.2506 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08804904 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403673.99804419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62927258 PAW double counting = 63675.82048942 -62054.63393539 entropy T*S EENTRO = -0.00150980 eigenvalues EBANDS = -2514.36207845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07400082 eV energy without entropy = -411.07249103 energy(sigma->0) = -411.07349756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.2290789E-04 (-0.4808392E-07) number of electron 674.0000010 magnetization 0.0005091 augmentation part 200.3244345 magnetization 0.0002241 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.227195 electrons x Angstroem Tr[quadrupol] -14374.078981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -1.241626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36179E-03 rms(broyden)= 0.36053E-03 rms(prec ) = 0.52378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 10.5659 5.3172 4.3204 2.5329 2.5329 1.9126 1.9126 1.8959 1.0563 1.0563 1.0221 0.7231 0.7231 0.8585 0.8144 0.6609 0.6609 0.0345 0.5658 0.4523 0.4523 0.4338 0.4338 0.1662 0.1662 0.1747 0.3858 0.2014 0.3592 0.2650 0.2650 0.3286 0.3081 0.3081 0.3032 0.2345 0.2426 0.2517 0.2579 0.2769 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40917896 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.07040956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62938628 PAW double counting = 63675.79868384 -62054.61208279 entropy T*S EENTRO = -0.00150928 eigenvalues EBANDS = -2513.61102714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07402373 eV energy without entropy = -411.07251445 energy(sigma->0) = -411.07352064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2692 total energy-change (2. order) :-0.1930953E-04 (-0.1445580E-07) number of electron 674.0000010 magnetization -0.0008066 augmentation part 200.3244445 magnetization -0.0008132 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.227581 electrons x Angstroem Tr[quadrupol] -14374.048580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001515 eV added-field ion interaction -1.922747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21207E-03 rms(broyden)= 0.20992E-03 rms(prec ) = 0.30718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 10.7673 5.3809 4.2327 2.6530 2.6530 1.9718 1.9718 1.9020 1.0956 1.0956 1.0306 0.8917 0.7284 0.7284 0.8103 0.6684 0.6684 0.6613 0.6613 0.0281 0.5009 0.4260 0.4260 0.3857 0.1661 0.1667 0.1737 0.1909 0.3599 0.2715 0.2715 0.3303 0.3303 0.3160 0.3160 0.2347 0.2692 0.2741 0.2741 0.2580 0.2498 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72805219 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.12063177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62937584 PAW double counting = 63675.77674270 -62054.59013502 entropy T*S EENTRO = -0.00150929 eigenvalues EBANDS = -2512.87969366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07404304 eV energy without entropy = -411.07253375 energy(sigma->0) = -411.07353994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2658 total energy-change (2. order) :-0.1859805E-04 (-0.1319878E-07) number of electron 674.0000010 magnetization -0.0016524 augmentation part 200.3244531 magnetization -0.0014459 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.227988 electrons x Angstroem Tr[quadrupol] -14374.017321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001521 eV added-field ion interaction -2.606409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16346E-03 rms(broyden)= 0.16068E-03 rms(prec ) = 0.23287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 10.9729 5.6311 4.4623 2.7438 2.7438 2.0073 2.0073 1.8264 1.1868 1.1868 1.0790 0.9424 0.7127 0.7127 0.8234 0.8234 0.7068 0.7068 0.6378 0.0342 0.5056 0.4596 0.4596 0.1845 0.1734 0.1661 0.1666 0.3915 0.3793 0.3595 0.2776 0.2776 0.3326 0.3146 0.3146 0.2299 0.2880 0.2416 0.2798 0.2729 0.2494 0.2561 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04438461 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.15377621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62934737 PAW double counting = 63675.75085291 -62054.56412185 entropy T*S EENTRO = -0.00150973 eigenvalues EBANDS = -2512.16299469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07406164 eV energy without entropy = -411.07255190 energy(sigma->0) = -411.07355839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2858 total energy-change (2. order) :-0.1445166E-04 (-0.2200221E-07) number of electron 674.0000010 magnetization -0.0016529 augmentation part 200.3244657 magnetization -0.0013037 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.228401 electrons x Angstroem Tr[quadrupol] -14373.986328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001526 eV added-field ion interaction -3.292600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12696E-03 rms(broyden)= 0.12336E-03 rms(prec ) = 0.16713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 11.0143 6.1526 4.8308 3.1469 2.5660 2.0406 2.0406 1.6443 1.6443 1.5049 1.0248 0.9118 0.8732 0.8732 0.6812 0.6812 0.7095 0.7095 0.6386 0.5362 0.5362 0.0497 0.4942 0.4075 0.3934 0.3852 0.1664 0.1664 0.1733 0.1867 0.3555 0.3278 0.2763 0.2763 0.2306 0.3069 0.3069 0.2399 0.2896 0.2830 0.2732 0.2495 0.2549 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35818804 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.19029403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62933276 PAW double counting = 63675.72300149 -62054.53614273 entropy T*S EENTRO = -0.00150938 eigenvalues EBANDS = -2511.44040821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07407609 eV energy without entropy = -411.07256671 energy(sigma->0) = -411.07357296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.1058600E-04 (-0.2968728E-07) number of electron 674.0000010 magnetization -0.0005494 augmentation part 200.3244694 magnetization -0.0002088 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.228731 electrons x Angstroem Tr[quadrupol] -14373.954112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001531 eV added-field ion interaction -3.979803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87110E-04 rms(broyden)= 0.81775E-04 rms(prec ) = 0.99381E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 10.7806 5.3509 3.2338 2.3661 2.3661 2.2280 1.7487 1.4807 1.3023 1.3023 1.0122 0.9364 0.8534 0.7643 0.7592 0.7592 0.0418 0.6375 0.6375 0.5658 0.5276 0.4256 0.1666 0.1736 0.4051 0.1895 0.3751 0.3658 0.2213 0.2285 0.3330 0.3289 0.3165 0.2461 0.2530 0.2545 0.2666 0.2824 0.2824 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67098075 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.20649361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62931228 PAW double counting = 63675.70606175 -62054.51905399 entropy T*S EENTRO = -0.00150945 eigenvalues EBANDS = -2510.73714037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07408668 eV energy without entropy = -411.07257722 energy(sigma->0) = -411.07358352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) :-0.1426728E-05 (-0.7249380E-08) number of electron 674.0000010 magnetization -0.0005494 augmentation part 200.3244694 magnetization -0.0002088 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.228896 electrons x Angstroem Tr[quadrupol] -14373.920677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001533 eV added-field ion interaction -4.665606 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98517611 Ewald energy TEWEN = 353744.43312265 -Hartree energ DENC = -403674.22072536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62934934 PAW double counting = 63675.70007416 -62054.51302870 entropy T*S EENTRO = -0.00150989 eigenvalues EBANDS = -2510.03717973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07408810 eV energy without entropy = -411.07257821 energy(sigma->0) = -411.07358480 -------------------------------------------------------------------------------------------------------- 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 -73.8025 2 -73.7910 3 -73.7975 4 -73.8078 5 -73.8022 6 -73.8063 7 -73.8023 8 -73.8044 9 -73.8126 10 -73.7933 11 -73.8017 12 -73.7915 13 -73.8073 14 -73.8017 15 -73.8078 16 -73.7971 17 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-1.6641 1.00000 264 -1.6614 1.00000 265 -1.6578 1.00000 266 -1.6560 1.00000 267 -1.6528 1.00000 268 -1.5573 1.00000 269 -1.4980 1.00000 270 -1.4891 1.00000 271 -1.4852 1.00000 272 -1.4771 1.00000 273 -1.4762 1.00000 274 -1.4742 1.00000 275 -1.4210 1.00000 276 -1.4175 1.00000 277 -1.4170 1.00000 278 -1.4134 1.00000 279 -1.3942 1.00000 280 -1.3735 1.00000 281 -1.3653 1.00000 282 -1.3643 1.00000 283 -1.3589 1.00000 284 -1.3442 1.00000 285 -1.3356 1.00000 286 -1.3289 1.00000 287 -1.3142 1.00000 288 -1.2300 1.00000 289 -1.2154 1.00000 290 -1.2123 1.00000 291 -1.2074 1.00000 292 -1.1995 1.00000 293 -1.1952 1.00000 294 -1.1889 1.00000 295 -1.0950 1.00000 296 -1.0919 1.00000 297 -1.0892 1.00000 298 -0.9150 1.00000 299 -0.9086 1.00000 300 -0.8825 1.00000 301 -0.6920 1.00000 302 -0.6865 1.00000 303 -0.6841 1.00000 304 -0.6831 1.00000 305 -0.6793 1.00000 306 -0.6781 1.00000 307 -0.6193 1.00000 308 -0.6159 1.00000 309 -0.5435 1.00000 310 -0.4901 1.00000 311 -0.4878 1.00000 312 -0.4859 1.00000 313 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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) -37.75770 E6 (eV) : -19.9735 E8 (eV) : -17.7842 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389288.22252388492.56166************ -492.05933 -207.52558 -41.17538 Hartree399504.31314398974.74564************ -283.47102 -196.03663 25.62678 E(xc) -2993.08944 -2993.54751 -3011.39924 -0.68124 -0.14899 -0.22036 Local ************************806681.20851 745.66475 407.20788 -0.28993 n-local 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-.149E+02 -.229E-04 0.248E-04 0.484E-03 ----------------------------------------------------------------------------------------------- -.657E+02 -.120E+02 0.796E+01 -.284E-13 0.277E-12 0.193E-10 0.657E+02 0.120E+02 -.778E+01 0.118E-03 0.310E-03 -.176E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00059 6.36633 0.02094 0.004911 -0.002978 -0.002443 9.61740 8.76692 0.01596 0.005451 -0.000565 0.002488 8.23188 6.36728 0.02368 -0.002055 -0.004993 -0.024403 6.84388 8.76704 0.02969 -0.000902 -0.000247 -0.012147 12.38509 3.96475 0.02194 0.005134 -0.000789 -0.008886 11.00276 1.56226 0.03129 -0.001483 -0.000230 -0.001015 9.61722 3.96492 0.02554 0.000383 -0.003884 -0.013555 2.68779 1.56434 0.02000 -0.000367 -0.000760 0.002868 15.15899 8.76663 0.03360 0.003590 -0.000991 -0.004067 13.77076 6.36795 0.01801 0.003887 -0.002436 -0.007194 12.38594 8.76620 0.02288 0.003955 0.000156 0.005333 5.45817 6.36721 0.01961 0.000514 -0.006121 -0.013011 8.23012 1.56238 0.02761 -0.000608 0.002710 -0.000125 6.84654 3.96361 0.02267 -0.004404 -0.000226 -0.009481 5.45898 1.56303 0.02582 0.003736 0.001976 -0.007301 4.07211 3.96394 0.01757 0.004753 0.001559 -0.015651 12.38640 7.16122 2.31813 0.000912 -0.001660 0.002142 11.00257 4.75705 2.32000 -0.016566 0.002817 0.006730 9.61782 7.16386 2.31595 -0.009347 0.000884 -0.006831 13.77112 4.75944 2.30601 0.014336 0.005487 0.016071 11.00269 9.56055 2.32333 -0.005754 -0.006215 0.009958 4.07548 2.36024 2.31858 -0.002074 -0.000521 -0.009689 8.23409 9.56494 2.31552 -0.004693 -0.021374 0.030177 12.39042 2.35537 2.32129 0.005464 0.003776 0.000465 8.23156 4.75918 2.31531 -0.004013 0.017128 -0.011901 6.84199 7.16035 2.31700 0.007899 0.002597 0.000084 5.45781 4.75720 2.30707 0.002738 0.014566 0.026805 15.15900 7.15895 2.31903 0.007038 -0.004145 0.006416 9.61836 2.35424 2.32315 0.002779 -0.000215 -0.000234 13.77167 9.55991 2.32784 0.007254 0.001538 -0.000087 6.84523 2.35835 2.32287 -0.006441 -0.005583 -0.007752 16.54582 9.55363 2.33717 0.004217 -0.012027 0.005540 5.46158 3.15022 4.57534 -0.033508 -0.002148 -0.066919 4.06632 5.55038 4.55420 0.017929 0.001907 -0.002718 2.67836 3.14962 4.56968 0.024365 0.006756 -0.002691 12.38214 5.54936 4.57010 -0.000069 0.001942 -0.022546 6.84519 0.75463 4.58846 0.004705 0.002399 -0.021414 11.00057 7.95538 4.58318 0.003731 0.001963 -0.021262 4.07149 0.75755 4.58304 -0.000322 -0.000485 -0.020025 13.77284 7.96157 4.57860 -0.005287 -0.014275 -0.012426 9.62085 5.55170 4.56974 -0.012955 0.001655 -0.014671 8.24158 3.14850 4.57237 -0.017514 0.018256 0.004133 6.84351 5.55476 4.55842 0.000342 -0.022269 0.021406 11.00418 3.14267 4.58237 -0.019976 0.025810 -0.018915 8.22915 7.97065 4.56600 0.006309 -0.034092 -0.010790 1.29785 0.75282 4.58912 0.001222 -0.007507 -0.020733 5.45812 7.94759 4.59801 -0.004665 -0.008234 -0.020098 9.61841 0.74972 4.59363 -0.008968 0.001385 -0.021576 6.84618 3.93259 6.84087 0.047716 -0.003104 0.094534 5.45257 1.53889 6.88583 0.008538 0.024879 -0.009417 4.04491 3.93311 6.83532 0.054016 -0.002640 -0.004717 8.22993 1.54220 6.88867 -0.004092 0.059608 0.091119 5.45318 6.34409 6.85743 0.017541 -0.037954 -0.007265 15.15166 8.75137 6.89488 0.004415 -0.005600 -0.002019 13.75195 6.35554 6.84033 0.003110 -0.002641 0.019323 12.38299 8.75220 6.88798 -0.004602 0.001907 -0.009475 2.67689 1.54254 6.88543 0.004193 -0.002200 -0.012306 12.37654 3.94696 6.87890 0.006451 0.001052 -0.015721 10.99752 1.54568 6.89658 0.003880 -0.003845 -0.026484 9.62715 3.94666 6.87523 -0.146544 -0.039986 0.194265 9.61517 8.75553 6.88346 0.001040 -0.008672 -0.015591 8.24565 6.36967 6.82702 -0.064694 0.057083 -0.157831 6.84508 8.75540 6.89045 -0.008071 -0.013873 -0.017679 11.00001 6.35294 6.88264 -0.006302 -0.003785 -0.038596 8.35727 3.53768 9.42897 0.277019 0.624274 2.062934 8.08940 5.31886 8.85030 5.279244 2.051043 -14.318379 5.50757 4.85405 9.58045 1.944545 -0.604447 0.990892 4.72563 6.18863 9.56520 0.113961 2.034881 1.095198 7.84823 5.23887 9.61998 -5.684074 -1.498448 13.752217 4.77421 5.31967 9.23276 -2.151027 -1.071121 -2.063535 8.60811 3.48881 10.76439 2.013073 -5.865017 -4.401698 6.41259 4.58273 11.35854 -16.611091 0.776363 -0.944001 7.66620 4.35729 11.37877 14.916173 3.579945 4.036173 ----------------------------------------------------------------------------------- total drift: -0.000234 0.000081 0.004313 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -448.8317880546 eV energy without entropy= -448.8302781610 energy(sigma->0) = -448.83128476 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.199 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.199 7.837 49 0.373 0.215 7.214 7.802 50 0.375 0.214 7.205 7.794 51 0.369 0.213 7.211 7.792 52 0.375 0.216 7.202 7.793 53 0.361 0.215 7.206 7.782 54 0.374 0.213 7.206 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.376 0.215 7.202 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.218 7.204 7.798 61 0.376 0.215 7.202 7.793 62 0.379 0.220 7.214 7.813 63 0.374 0.213 7.206 7.792 64 0.375 0.215 7.203 7.793 65 0.715 0.267 0.122 1.104 66 1.399 1.058 0.516 2.973 67 1.217 0.716 0.393 2.327 68 1.231 0.699 0.392 2.322 69 0.148 0.658 0.000 0.806 70 0.145 0.651 0.000 0.796 71 0.155 0.634 0.000 0.789 72 0.154 0.657 0.000 0.811 73 0.515 0.730 0.179 1.424 -------------------------------------------------- tot 29.36 21.68 462.44 513.48 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): 6614.785 User time (sec): 5253.834 System time (sec): 1360.951 Elapsed time (sec): 6627.828 Maximum memory used (kb): 213488. Average memory used (kb): N/A Minor page faults: 618382 Major page faults: 6 Voluntary context switches: 3285