vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:12:39 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 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 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 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 8 2.77 6 2.77 1 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 8 2.77 5 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 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 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 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 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 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 38 2.77 17 2.77 23 2.77 41 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 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 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 27 2.77 26 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 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 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 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 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 37 2.77 29 2.77 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 47 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78 51 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 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 22 2.77 44 2.77 39 2.77 46 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 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 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 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77 62 2.78 45 2.78 64 2.80 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.81 59 2.81 45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78 47 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 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 40 2.77 58 2.77 54 2.78 53 2.79 51 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 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 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- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 66 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.77 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.30 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79 49 2.79 43 2.79 63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80 36 2.81 65 0.582 0.357 0.332- 71 0.97 66 2.01 73 2.06 66 0.467 0.551 0.306- 69 1.02 65 2.01 62 2.30 60 2.78 67 0.244 0.509 0.331- 70 0.99 68 1.54 68 0.102 0.645 0.330- 70 0.98 67 1.54 69 0.406 0.565 0.334- 66 1.02 70 0.151 0.553 0.316- 68 0.98 67 0.99 71 0.599 0.341 0.364- 65 0.97 72 0.346 0.461 0.394- 73 0.460 0.484 0.384- 65 2.06 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660811060 0.662989650 0.000684340 0.411037180 0.913051580 0.000585630 0.410963610 0.663086180 0.000668200 0.160789790 0.913081320 0.000932960 0.910794220 0.412895680 0.000718280 0.911113810 0.162724620 0.001063650 0.661024280 0.412893880 0.000770380 0.160941160 0.163029660 0.000665860 0.910877300 0.913016820 0.001121920 0.910602010 0.663164120 0.000586680 0.660767860 0.912996600 0.000828960 0.160854300 0.663041650 0.000569240 0.660993260 0.162764560 0.000922050 0.411106580 0.412840220 0.000715000 0.411053450 0.162799990 0.000852700 0.160946320 0.412866820 0.000524510 0.744405930 0.745775130 0.079755160 0.744670500 0.495446830 0.079758200 0.494360800 0.746143160 0.079659420 0.994475850 0.495740290 0.079417100 0.494537570 0.995730040 0.079976500 0.244640990 0.245821740 0.079705580 0.244544580 0.996207240 0.079661600 0.995014340 0.245457160 0.079909290 0.494497680 0.495808560 0.079623680 0.244324280 0.745816640 0.079707320 0.244477310 0.495672150 0.079425280 0.994647510 0.745549400 0.079793600 0.744962080 0.245285520 0.079913310 0.744456690 0.995676820 0.080087210 0.494560890 0.245630480 0.079879260 0.994981420 0.994985030 0.080405600 0.328370410 0.328231730 0.157287550 0.077901570 0.578258980 0.156795640 0.077802870 0.328232000 0.157333000 0.827896990 0.578019190 0.157200480 0.578124430 0.078720340 0.157826220 0.577995840 0.828589110 0.157627720 0.327843180 0.078833320 0.157650210 0.827732600 0.829071310 0.157548650 0.578369700 0.578328300 0.157260350 0.579054210 0.328186060 0.157358860 0.328085920 0.578526220 0.157038240 0.828413770 0.327799440 0.157667490 0.327586790 0.829519350 0.157213480 0.077947630 0.078401460 0.157820150 0.078564000 0.827558530 0.158197660 0.828373880 0.078231300 0.157996900 0.413002340 0.409824590 0.235697860 0.411739750 0.160824140 0.236879200 0.160763330 0.409529970 0.235263140 0.661703780 0.161154410 0.237108670 0.161622750 0.660288460 0.236236810 0.910905060 0.911589670 0.237208410 0.909315930 0.662050350 0.235464570 0.661001860 0.911764840 0.236964520 0.161269810 0.160669310 0.236885450 0.910675880 0.411162220 0.236639480 0.911227050 0.161251210 0.237153780 0.661714990 0.411209800 0.237016230 0.411345040 0.911570920 0.236726030 0.412245070 0.662043620 0.235673770 0.161759390 0.911575910 0.236918790 0.661287380 0.661563340 0.236651750 0.581508210 0.357189820 0.331504110 0.466987530 0.550826450 0.305959430 0.243865350 0.509076220 0.331196500 0.102387130 0.645343950 0.330349380 0.406247590 0.564918130 0.334018640 0.151010290 0.552959520 0.316363720 0.598810620 0.340921400 0.364392470 0.345500600 0.460633930 0.394414090 0.459968980 0.483881070 0.384383600 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66081106 0.66298965 0.00068434 0.41103718 0.91305158 0.00058563 0.41096361 0.66308618 0.00066820 0.16078979 0.91308132 0.00093296 0.91079422 0.41289568 0.00071828 0.91111381 0.16272462 0.00106365 0.66102428 0.41289388 0.00077038 0.16094116 0.16302966 0.00066586 0.91087730 0.91301682 0.00112192 0.91060201 0.66316412 0.00058668 0.66076786 0.91299660 0.00082896 0.16085430 0.66304165 0.00056924 0.66099326 0.16276456 0.00092205 0.41110658 0.41284022 0.00071500 0.41105345 0.16279999 0.00085270 0.16094632 0.41286682 0.00052451 0.74440593 0.74577513 0.07975516 0.74467050 0.49544683 0.07975820 0.49436080 0.74614316 0.07965942 0.99447585 0.49574029 0.07941710 0.49453757 0.99573004 0.07997650 0.24464099 0.24582174 0.07970558 0.24454458 0.99620724 0.07966160 0.99501434 0.24545716 0.07990929 0.49449768 0.49580856 0.07962368 0.24432428 0.74581664 0.07970732 0.24447731 0.49567215 0.07942528 0.99464751 0.74554940 0.07979360 0.74496208 0.24528552 0.07991331 0.74445669 0.99567682 0.08008721 0.49456089 0.24563048 0.07987926 0.99498142 0.99498503 0.08040560 0.32837041 0.32823173 0.15728755 0.07790157 0.57825898 0.15679564 0.07780287 0.32823200 0.15733300 0.82789699 0.57801919 0.15720048 0.57812443 0.07872034 0.15782622 0.57799584 0.82858911 0.15762772 0.32784318 0.07883332 0.15765021 0.82773260 0.82907131 0.15754865 0.57836970 0.57832830 0.15726035 0.57905421 0.32818606 0.15735886 0.32808592 0.57852622 0.15703824 0.82841377 0.32779944 0.15766749 0.32758679 0.82951935 0.15721348 0.07794763 0.07840146 0.15782015 0.07856400 0.82755853 0.15819766 0.82837388 0.07823130 0.15799690 0.41300234 0.40982459 0.23569786 0.41173975 0.16082414 0.23687920 0.16076333 0.40952997 0.23526314 0.66170378 0.16115441 0.23710867 0.16162275 0.66028846 0.23623681 0.91090506 0.91158967 0.23720841 0.90931593 0.66205035 0.23546457 0.66100186 0.91176484 0.23696452 0.16126981 0.16066931 0.23688545 0.91067588 0.41116222 0.23663948 0.91122705 0.16125121 0.23715378 0.66171499 0.41120980 0.23701623 0.41134504 0.91157092 0.23672603 0.41224507 0.66204362 0.23567377 0.16175939 0.91157591 0.23691879 0.66128738 0.66156334 0.23665175 0.58150821 0.35718982 0.33150411 0.46698753 0.55082645 0.30595943 0.24386535 0.50907622 0.33119650 0.10238713 0.64534395 0.33034938 0.40624759 0.56491813 0.33401864 0.15101029 0.55295952 0.31636372 0.59881062 0.34092140 0.36439247 0.34550060 0.46063393 0.39441409 0.45996898 0.48388107 0.38438360 position of ions in cartesian coordinates (Angst): 11.00159468 6.36571916 0.01988173 9.61858250 8.76669784 0.01701396 8.23209639 6.36664599 0.01941282 6.84427987 8.76698339 0.02710474 12.38674951 3.96443284 0.02086777 11.00348226 1.56240634 0.03090160 9.61756548 3.96441556 0.02238140 2.68808496 1.56533519 0.01934484 15.16006665 8.76636409 0.03259448 13.77196883 6.36739434 0.01704447 12.38701651 8.76616995 0.02408329 5.45891293 6.36621844 0.01653780 8.23064243 1.56278982 0.02678778 6.84645577 3.96390034 0.02077247 5.45978145 1.56313001 0.02477299 4.07310173 3.96415574 0.01523828 12.38731963 7.16058695 2.31707980 11.00257073 4.75705070 2.31716812 9.61713473 7.16412060 2.31429832 13.77376415 4.75986837 2.30725834 11.00266671 9.56053807 2.32351026 4.07501018 2.36026635 2.31563938 8.23366505 9.56511993 2.31436165 12.39230256 2.35676582 2.32155764 8.23093522 4.76052386 2.31325998 6.84319509 7.16098550 2.31568993 5.45822849 4.75921412 2.30749599 15.16047139 7.15841959 2.31819657 9.61904698 2.35511781 2.32167444 13.77319968 9.56002708 2.32672665 6.84478659 2.35842996 2.32068520 16.54690711 9.55338483 2.33597665 5.46014537 3.15152885 4.56958276 4.06923599 5.55217456 4.55529159 2.68212990 3.15153145 4.57090319 12.38303007 5.54987221 4.56705317 6.84598925 0.75583620 4.58523242 11.00142288 7.95572838 4.57946552 4.07177266 0.75692098 4.58011891 13.77290212 7.96035824 4.57716835 9.61825979 5.55284014 4.56879254 8.23919813 3.15109035 4.57165449 6.84448600 5.55474047 4.56233970 11.00167913 3.14737821 4.58062094 8.23031982 7.96466011 4.56743085 1.29881198 0.75277446 4.58505608 5.45855963 7.94583322 4.59602365 9.61776862 0.75114066 4.59019109 6.85075687 3.93494566 6.84759142 5.45643737 1.54415881 6.88191220 4.05257528 3.93211685 6.83496176 8.22959411 1.54732991 6.88857885 5.45217049 6.33978358 6.86324922 15.15246309 8.75266126 6.89147654 13.75153607 6.35670043 6.84081378 12.38278264 8.75434316 6.88439095 2.67864419 1.54267220 6.88209378 12.37582814 3.94778896 6.87494775 10.99656997 1.54825934 6.88988941 9.61588770 3.94824580 6.88589325 9.61378775 8.75248123 6.87746224 8.24052443 6.35663582 6.84689155 6.84668457 8.75252914 6.88306238 10.99896892 6.35202439 6.87530423 8.42718624 3.42957100 9.63099410 8.23092183 5.28878013 8.88885953 5.52574853 4.88791378 9.62205729 4.71258703 6.19629333 9.59744641 7.63562077 5.42408190 9.70404727 4.73953871 5.30926088 9.19112925 8.52883315 3.27336918 10.58648030 6.38403090 4.42279338 11.45868078 7.78199958 4.64600163 11.16727085 -------------------------------------------------------------------------------------------------------- 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 4616 (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 : 9000 total energy-change (2. order) : 0.4226540E+04 (-0.2539002E+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] -14342.888031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849701 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404389.97653374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94409255 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00037236 eigenvalues EBANDS = 2472.22186968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.54019733 eV energy without entropy = 4226.53982497 energy(sigma->0) = 4226.54007321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330970E+04 (-0.3929098E+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] -14342.888031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849701 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404389.97653374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94409255 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00169417 eigenvalues EBANDS = -1858.74618210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.42992099 eV energy without entropy = -104.42822682 energy(sigma->0) = -104.42935626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3219839E+03 (-0.3016438E+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] -14342.888031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849701 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404389.97653374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94409255 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00630340 eigenvalues EBANDS = -2180.73804823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.41378955 eV energy without entropy = -426.42009295 energy(sigma->0) = -426.41589068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.8519524E+01 (-0.8413690E+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] -14342.888031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849701 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404389.97653374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94409255 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00961466 eigenvalues EBANDS = -2189.26088352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93331358 eV energy without entropy = -434.94292824 energy(sigma->0) = -434.93651846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2915607E+00 (-0.2907033E+00) number of electron 674.0000010 magnetization 69.7809328 augmentation part 188.7112808 magnetization 54.6789289 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.888031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99402E+01 rms(broyden)= 0.99398E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849701 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404389.97653374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94409255 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00966956 eigenvalues EBANDS = -2189.55249916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22487432 eV energy without entropy = -435.23454387 energy(sigma->0) = -435.22809750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.5737278E+02 (-0.1148038E+02) number of electron 674.0000010 magnetization 66.5434923 augmentation part 198.5400542 magnetization 47.9386909 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.149238 electrons x Angstroem Tr[quadrupol] -14333.460270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction 1.276958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68107E+01 rms(broyden)= 0.68105E+01 rms(prec ) = 0.70254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 1.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92863377 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403657.05135877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.54605916 PAW double counting = 52059.68707766 -50350.81953758 entropy T*S EENTRO = 0.00166431 eigenvalues EBANDS = -2784.98460364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85208934 eV energy without entropy = -377.85375365 energy(sigma->0) = -377.85264411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.1473920E+03 (-0.1831947E+02) number of electron 674.0000010 magnetization 63.7258631 augmentation part 193.7062576 magnetization 52.0840931 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.247950 electrons x Angstroem Tr[quadrupol] -14353.796161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147837 eV added-field ion interaction -46.062833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94962E+01 rms(broyden)= 0.94960E+01 rms(prec ) = 0.10996E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 1.3699 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.44165762 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404435.48489338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49126701 PAW double counting = 57089.79429940 -55425.98805925 entropy T*S EENTRO = -0.01114023 eigenvalues EBANDS = -2047.32722620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.24411927 eV energy without entropy = -525.23297904 energy(sigma->0) = -525.24040586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) : 0.7712561E+02 (-0.8140480E+01) number of electron 674.0000011 magnetization 62.3024796 augmentation part 199.4764055 magnetization 48.5065982 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.126919 electrons x Angstroem Tr[quadrupol] -14348.672588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.132346 eV added-field ion interaction 68.966612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66117E+01 rms(broyden)= 0.66113E+01 rms(prec ) = 0.83113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7959 1.6494 0.4896 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.48659349 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403943.16086031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23531542 PAW double counting = 60094.02229700 -58463.48261292 entropy T*S EENTRO = -0.00408358 eigenvalues EBANDS = -2548.05512955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.11850470 eV energy without entropy = -448.11442111 energy(sigma->0) = -448.11714350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.2961166E+01 (-0.4446363E+01) number of electron 674.0000010 magnetization 60.1989082 augmentation part 199.9947498 magnetization 47.6625967 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.167490 electrons x Angstroem Tr[quadrupol] -14337.394621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.137443 eV added-field ion interaction -44.414123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69093E+01 rms(broyden)= 0.69090E+01 rms(prec ) = 0.96579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 2.0663 0.7092 0.3041 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.10076068 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403729.18040645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81421077 PAW double counting = 61004.80047707 -59383.44014736 entropy T*S EENTRO = 0.00499190 eigenvalues EBANDS = -2643.01953283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.07967047 eV energy without entropy = -451.08466237 energy(sigma->0) = -451.08133443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) : 0.5085256E+02 (-0.4612552E+01) number of electron 674.0000011 magnetization 58.0932715 augmentation part 201.2397694 magnetization 40.0456868 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.197189 electrons x Angstroem Tr[quadrupol] -14348.168314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041931 eV added-field ion interaction 24.531658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45861E+01 rms(broyden)= 0.45858E+01 rms(prec ) = 0.54672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 2.2761 0.7638 0.3340 0.2705 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.14205416 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403935.51217749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.46535385 PAW double counting = 61949.90524193 -60336.71710408 entropy T*S EENTRO = -0.00155245 eigenvalues EBANDS = -2447.34889716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.22710549 eV energy without entropy = -400.22555304 energy(sigma->0) = -400.22658801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9601 total energy-change (2. order) : 0.2226189E+02 (-0.8212643E+00) number of electron 674.0000011 magnetization 57.1420855 augmentation part 201.1050613 magnetization 41.6076980 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.231501 electrons x Angstroem Tr[quadrupol] -14348.410813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction 4.743694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26967E+01 rms(broyden)= 0.26966E+01 rms(prec ) = 0.30178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.9878 0.7948 0.7948 0.2863 0.2863 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39445372 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403992.14815217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09354777 PAW double counting = 62577.75907416 -60968.66273707 entropy T*S EENTRO = 0.01133370 eigenvalues EBANDS = -2345.25271533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.96521947 eV energy without entropy = -377.97655317 energy(sigma->0) = -377.96899737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.1857555E+01 (-0.5808628E+00) number of electron 674.0000010 magnetization 56.1521962 augmentation part 201.1429023 magnetization 40.7746423 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.205384 electrons x Angstroem Tr[quadrupol] -14346.388535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001234 eV added-field ion interaction 4.821321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22263E+01 rms(broyden)= 0.22262E+01 rms(prec ) = 0.26411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 1.9189 0.8504 0.8504 0.4151 0.2677 0.2677 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47241402 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403950.26368813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.37130160 PAW double counting = 61902.21948297 -60283.87205227 entropy T*S EENTRO = -0.00459848 eigenvalues EBANDS = -2395.87049977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.10766430 eV energy without entropy = -376.10306582 energy(sigma->0) = -376.10613147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) : 0.3734065E+00 (-0.2374294E+00) number of electron 674.0000010 magnetization 54.7962059 augmentation part 200.9107216 magnetization 38.6563522 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.048388 electrons x Angstroem Tr[quadrupol] -14345.677014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 0.847153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13696E+01 rms(broyden)= 0.13695E+01 rms(prec ) = 0.14758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6617 1.9832 0.8905 0.8905 0.6655 0.2791 0.2791 0.1087 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49941148 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403950.43494420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.33405768 PAW double counting = 61846.54125813 -60226.57720019 entropy T*S EENTRO = -0.00109351 eigenvalues EBANDS = -2390.93572296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73425782 eV energy without entropy = -375.73316431 energy(sigma->0) = -375.73389332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.2513255E+01 (-0.1085690E+00) number of electron 674.0000010 magnetization 53.1638789 augmentation part 200.8398086 magnetization 36.7734033 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.165575 electrons x Angstroem Tr[quadrupol] -14345.777826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000802 eV added-field ion interaction -1.910762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11419E+01 rms(broyden)= 0.11418E+01 rms(prec ) = 0.12452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6399 2.0042 0.9646 0.9646 0.6428 0.1088 0.3000 0.3000 0.2370 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74076276 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403967.60663656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92790994 PAW double counting = 61998.39580007 -60379.37083194 entropy T*S EENTRO = -0.01011461 eigenvalues EBANDS = -2370.16437775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.24751235 eV energy without entropy = -378.23739773 energy(sigma->0) = -378.24414081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.4850510E+01 (-0.1081194E+00) number of electron 674.0000010 magnetization 50.8225487 augmentation part 200.7535608 magnetization 34.2240708 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.228157 electrons x Angstroem Tr[quadrupol] -14345.973429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -3.994442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11813E+01 rms(broyden)= 0.11813E+01 rms(prec ) = 0.14083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 1.9988 1.0767 1.0767 0.5913 0.5204 0.5204 0.2762 0.2762 0.1087 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65636181 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403987.05401484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26861040 PAW double counting = 62019.15303591 -60399.46534839 entropy T*S EENTRO = 0.00221126 eigenvalues EBANDS = -2351.49885376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09802185 eV energy without entropy = -383.10023311 energy(sigma->0) = -383.09875894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) :-0.5299580E+01 (-0.2318017E+00) number of electron 674.0000010 magnetization 47.4808401 augmentation part 200.4060476 magnetization 31.9990452 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.097266 electrons x Angstroem Tr[quadrupol] -14346.652159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -1.412672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97331E+00 rms(broyden)= 0.97328E+00 rms(prec ) = 0.10516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.0063 1.4133 1.4133 0.9962 0.5723 0.5723 0.2792 0.2792 0.1087 0.2341 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23937802 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404017.33406361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.25614258 PAW double counting = 61928.79416507 -60306.90121958 entropy T*S EENTRO = 0.00739685 eigenvalues EBANDS = -2328.29937689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39760180 eV energy without entropy = -388.40499865 energy(sigma->0) = -388.40006742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.5829543E+01 (-0.1773849E+00) number of electron 674.0000010 magnetization 46.1789385 augmentation part 200.1583685 magnetization 31.4626837 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.066529 electrons x Angstroem Tr[quadrupol] -14347.417777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 0.966246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83692E+00 rms(broyden)= 0.83688E+00 rms(prec ) = 0.88551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 2.0481 1.4500 1.4500 1.0167 0.5095 0.5095 0.4429 0.1087 0.2783 0.2783 0.2008 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61844324 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404048.08347844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45624946 PAW double counting = 61856.86553389 -60233.24430549 entropy T*S EENTRO = -0.00158654 eigenvalues EBANDS = -2303.67797694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.22714506 eV energy without entropy = -394.22555852 energy(sigma->0) = -394.22661622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) :-0.9996806E+00 (-0.2615103E-01) number of electron 674.0000010 magnetization 43.1705780 augmentation part 200.1265855 magnetization 28.6691827 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.057618 electrons x Angstroem Tr[quadrupol] -14347.450600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 0.664924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72109E+00 rms(broyden)= 0.72109E+00 rms(prec ) = 0.75145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.0317 1.8539 1.1590 0.9402 0.7285 0.7285 0.6548 0.1087 0.2781 0.2781 0.2937 0.2276 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31715378 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404051.45240624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.86907426 PAW double counting = 61847.46836964 -60223.68986382 entropy T*S EENTRO = -0.00315404 eigenvalues EBANDS = -2300.57597504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.22682570 eV energy without entropy = -395.22367166 energy(sigma->0) = -395.22577436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2871772E+01 (-0.7358891E-01) number of electron 674.0000010 magnetization 40.3580767 augmentation part 200.1573453 magnetization 26.8213190 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.023386 electrons x Angstroem Tr[quadrupol] -14347.350562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.130328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67777E+00 rms(broyden)= 0.67776E+00 rms(prec ) = 0.70664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 2.2905 2.2905 0.9164 0.9164 0.8664 0.8664 0.6351 0.3880 0.1087 0.2791 0.2791 0.2591 0.2012 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78263892 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404048.31186976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.11136758 PAW double counting = 61790.92599286 -60166.59964315 entropy T*S EENTRO = -0.00644277 eigenvalues EBANDS = -2304.84061700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.09859756 eV energy without entropy = -398.09215479 energy(sigma->0) = -398.09644997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.2354664E+01 (-0.6717065E-01) number of electron 674.0000010 magnetization 39.5732313 augmentation part 200.1671777 magnetization 27.0957620 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.014490 electrons x Angstroem Tr[quadrupol] -14347.328729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.469839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62665E+00 rms(broyden)= 0.62665E+00 rms(prec ) = 0.66737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 2.3039 2.3039 0.9411 0.9411 0.8865 0.8865 0.5752 0.3882 0.1087 0.2797 0.2797 0.2609 0.2138 0.2138 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18248211 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404044.95953228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62407396 PAW double counting = 61728.38108530 -60103.39740605 entropy T*S EENTRO = -0.01744160 eigenvalues EBANDS = -2309.10649849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.45326129 eV energy without entropy = -400.43581969 energy(sigma->0) = -400.44744742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) :-0.5700568E+00 (-0.7654142E-02) number of electron 674.0000010 magnetization 37.9680017 augmentation part 200.1636726 magnetization 25.8349501 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025551 electrons x Angstroem Tr[quadrupol] -14347.376914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.209704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59734E+00 rms(broyden)= 0.59733E+00 rms(prec ) = 0.63306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7371 2.3843 2.2691 1.0025 1.0025 0.9315 0.9315 0.5887 0.5199 0.5199 0.1087 0.2785 0.2785 0.3146 0.2460 0.2006 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44260425 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404044.23475439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.17909185 PAW double counting = 61720.59662520 -60095.55634320 entropy T*S EENTRO = -0.02105710 eigenvalues EBANDS = -2309.26946047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.02331810 eV energy without entropy = -401.00226100 energy(sigma->0) = -401.01629907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.1320875E+01 (-0.2072704E-01) number of electron 674.0000010 magnetization 32.5560074 augmentation part 200.1427757 magnetization 21.1425910 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.012532 electrons x Angstroem Tr[quadrupol] -14347.575491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.593291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56451E+00 rms(broyden)= 0.56451E+00 rms(prec ) = 0.58556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 3.3814 1.9598 1.4480 1.4480 0.9902 0.9902 0.6609 0.6099 0.6099 0.1087 0.3520 0.2788 0.2788 0.2624 0.2316 0.1997 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05903109 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404045.32191416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.07936121 PAW double counting = 61725.63100489 -60100.77137125 entropy T*S EENTRO = -0.02148436 eigenvalues EBANDS = -2308.83879641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.34419324 eV energy without entropy = -402.32270888 energy(sigma->0) = -402.33703178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14234 total energy-change (2. order) :-0.3877432E+01 (-0.1599814E+00) number of electron 674.0000010 magnetization 27.7041299 augmentation part 200.0715173 magnetization 18.3470686 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.022751 electrons x Angstroem Tr[quadrupol] -14348.064541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.077124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48813E+00 rms(broyden)= 0.48811E+00 rms(prec ) = 0.50064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 4.9684 2.0370 1.5318 1.5318 0.9445 0.9445 0.7423 0.6300 0.6300 0.4637 0.1087 0.2784 0.2784 0.3196 0.2573 0.2283 0.2013 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72943598 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404044.20408826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.83632342 PAW double counting = 61727.69560408 -60103.49182324 entropy T*S EENTRO = -0.01218641 eigenvalues EBANDS = -2311.61486624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.22162491 eV energy without entropy = -406.20943850 energy(sigma->0) = -406.21756278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14146 total energy-change (2. order) :-0.3552948E+01 (-0.1135434E+00) number of electron 674.0000010 magnetization 24.2485877 augmentation part 200.0140029 magnetization 16.9714744 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.018746 electrons x Angstroem Tr[quadrupol] -14348.026867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.775664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58073E+00 rms(broyden)= 0.58072E+00 rms(prec ) = 0.61072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 6.2014 2.0764 1.5749 1.5749 0.9549 0.9549 0.7558 0.6542 0.6542 0.4542 0.1087 0.3623 0.2786 0.2786 0.2661 0.2555 0.2178 0.2006 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42798046 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404029.49107008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80348827 PAW double counting = 61666.33605847 -60042.30151017 entropy T*S EENTRO = -0.02529176 eigenvalues EBANDS = -2326.36420429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77457334 eV energy without entropy = -409.74928158 energy(sigma->0) = -409.76614275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13050 total energy-change (2. order) :-0.1948886E+01 (-0.5223324E-01) number of electron 674.0000010 magnetization 21.7627096 augmentation part 200.0176891 magnetization 16.0219144 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.008209 electrons x Angstroem Tr[quadrupol] -14347.722902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.315157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59946E+00 rms(broyden)= 0.59946E+00 rms(prec ) = 0.64394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 6.7350 2.0840 1.6144 1.6144 0.9746 0.9746 0.6788 0.6788 0.7030 0.3906 0.3906 0.1087 0.2798 0.2798 0.3069 0.2673 0.2254 0.2049 0.1989 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33716842 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404011.57138059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07022695 PAW double counting = 61608.73117841 -59984.82129658 entropy T*S EENTRO = -0.02974319 eigenvalues EBANDS = -2343.27958886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72345969 eV energy without entropy = -411.69371650 energy(sigma->0) = -411.71354529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.8557814E+00 (-0.1851701E-01) number of electron 674.0000010 magnetization 20.9102083 augmentation part 200.0222257 magnetization 16.4201930 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.015957 electrons x Angstroem Tr[quadrupol] -14347.544492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.565029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60707E+00 rms(broyden)= 0.60707E+00 rms(prec ) = 0.64926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 6.6496 2.0901 1.5930 1.5930 0.9627 0.9627 0.7202 0.6655 0.6655 0.4431 0.4431 0.2305 0.1087 0.2790 0.2790 0.3118 0.2623 0.2293 0.2001 0.2070 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08729114 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403998.51581088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22330145 PAW double counting = 61580.22444156 -59956.50953738 entropy T*S EENTRO = -0.02281708 eigenvalues EBANDS = -2355.90608563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57924105 eV energy without entropy = -412.55642397 energy(sigma->0) = -412.57163535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.2295347E+00 (-0.2296148E-02) number of electron 674.0000010 magnetization 21.5814328 augmentation part 200.0269966 magnetization 17.5385230 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.015695 electrons x Angstroem Tr[quadrupol] -14347.474584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.555747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61320E+00 rms(broyden)= 0.61320E+00 rms(prec ) = 0.65354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 6.5507 2.0782 1.5692 1.5692 0.9377 0.9519 0.9519 0.7027 0.6658 0.6658 0.4848 0.4848 0.1087 0.2786 0.2786 0.3273 0.2904 0.2475 0.2335 0.2011 0.2063 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09657328 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403994.04129350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97327416 PAW double counting = 61574.09872812 -59950.48465593 entropy T*S EENTRO = -0.01738442 eigenvalues EBANDS = -2360.27399324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80877577 eV energy without entropy = -412.79139134 energy(sigma->0) = -412.80298096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.1241023E+00 (-0.7309519E-03) number of electron 674.0000010 magnetization 22.7761113 augmentation part 200.0312731 magnetization 18.3573848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.015395 electrons x Angstroem Tr[quadrupol] -14347.541885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.499207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60350E+00 rms(broyden)= 0.60350E+00 rms(prec ) = 0.64347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 6.4653 2.0659 1.5556 1.5645 1.5645 0.9548 0.9548 0.6792 0.6792 0.6886 0.4988 0.4988 0.1087 0.3644 0.2782 0.2782 0.3085 0.2435 0.2435 0.2121 0.2030 0.1977 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15311338 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403997.41856802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10972800 PAW double counting = 61582.56166998 -59958.92854181 entropy T*S EENTRO = -0.02204125 eigenvalues EBANDS = -2356.98000946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68467343 eV energy without entropy = -412.66263218 energy(sigma->0) = -412.67732634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) : 0.1548565E+00 (-0.1473752E-02) number of electron 674.0000010 magnetization 27.2049435 augmentation part 200.0378322 magnetization 22.0998705 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.018816 electrons x Angstroem Tr[quadrupol] -14347.640873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.610118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57493E+00 rms(broyden)= 0.57493E+00 rms(prec ) = 0.61201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 6.3210 4.0740 2.0337 1.5732 1.5732 1.0195 1.0195 0.6789 0.6789 0.7075 0.6642 0.6642 0.4973 0.1087 0.3593 0.2786 0.2786 0.2988 0.2581 0.2318 0.2006 0.2073 0.1816 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04219916 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404002.26480418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28909484 PAW double counting = 61600.30705545 -59976.72423138 entropy T*S EENTRO = -0.02844720 eigenvalues EBANDS = -2351.99065936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.52981690 eV energy without entropy = -412.50136971 energy(sigma->0) = -412.52033450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14298 total energy-change (2. order) : 0.3620030E+00 (-0.1127832E-01) number of electron 674.0000010 magnetization 33.6370028 augmentation part 200.0655886 magnetization 25.9363655 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.023658 electrons x Angstroem Tr[quadrupol] -14347.936483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.696549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48577E+00 rms(broyden)= 0.48575E+00 rms(prec ) = 0.50887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 7.4892 6.4698 2.0378 1.6039 1.6039 1.1039 1.1039 0.7449 0.7449 0.7412 0.6419 0.6419 0.4820 0.4820 0.1087 0.2786 0.2786 0.3295 0.2915 0.2559 0.2318 0.2007 0.2068 0.1786 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95576208 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404013.02704861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86172279 PAW double counting = 61651.69514673 -60028.49658596 entropy T*S EENTRO = -0.02222207 eigenvalues EBANDS = -2340.97456461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16781389 eV energy without entropy = -412.14559182 energy(sigma->0) = -412.16040653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15653 total energy-change (2. order) : 0.4727518E+00 (-0.2658261E-01) number of electron 674.0000010 magnetization 33.6713365 augmentation part 200.0959959 magnetization 23.7081814 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.041774 electrons x Angstroem Tr[quadrupol] -14348.036872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.229913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63359E+00 rms(broyden)= 0.63357E+00 rms(prec ) = 0.64749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 7.5327 6.4648 2.0377 1.6041 1.6041 1.1042 1.1042 0.7451 0.7451 0.7406 0.6418 0.6418 0.4823 0.4823 0.1087 0.2786 0.2786 0.3295 0.2915 0.2559 0.2318 0.2007 0.2068 0.1786 0.1699 0.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42236271 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404016.02095963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93316047 PAW double counting = 61699.74943943 -60077.16584875 entropy T*S EENTRO = -0.00562043 eigenvalues EBANDS = -2337.44757166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69506210 eV energy without entropy = -411.68944167 energy(sigma->0) = -411.69318862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.4334949E+00 (-0.2636696E-03) number of electron 674.0000010 magnetization 30.9247654 augmentation part 200.0939160 magnetization 20.9601533 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.042259 electrons x Angstroem Tr[quadrupol] -14348.035871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -1.244183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63553E+00 rms(broyden)= 0.63553E+00 rms(prec ) = 0.64951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 6.7416 6.9535 1.9822 1.6171 1.6171 1.1146 1.1146 0.7411 0.7411 0.7247 0.6414 0.6414 0.5328 0.5328 0.2609 0.3391 0.2786 0.2786 0.1087 0.2953 0.2562 0.2319 0.2006 0.2069 0.1786 0.1739 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40809193 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404016.08793924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50509956 PAW double counting = 61700.06105317 -60077.46614957 entropy T*S EENTRO = -0.00575848 eigenvalues EBANDS = -2337.38293008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12855695 eV energy without entropy = -412.12279847 energy(sigma->0) = -412.12663746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14051 total energy-change (2. order) :-0.8181050E-01 (-0.4259610E-02) number of electron 674.0000010 magnetization 26.0820608 augmentation part 200.0821960 magnetization 16.7640344 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.027714 electrons x Angstroem Tr[quadrupol] -14347.958558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.815967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55608E+00 rms(broyden)= 0.55608E+00 rms(prec ) = 0.56805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 8.6683 4.0181 1.9803 1.6860 1.6860 1.1243 1.1555 1.1555 0.7283 0.7283 0.6549 0.6549 0.6420 0.5941 0.5941 0.4179 0.1087 0.3518 0.2786 0.2786 0.3004 0.2580 0.2332 0.2007 0.2066 0.2221 0.1784 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83633735 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -404010.64128010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25022009 PAW double counting = 61704.53279675 -60081.87528931 entropy T*S EENTRO = -0.00627624 eigenvalues EBANDS = -2343.14685176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21036746 eV energy without entropy = -412.20409122 energy(sigma->0) = -412.20827538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16404 total energy-change (2. order) : 0.5828944E+00 (-0.1846673E-01) number of electron 674.0000010 magnetization 19.2291806 augmentation part 200.0892060 magnetization 11.4020032 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.005788 electrons x Angstroem Tr[quadrupol] -14347.593251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.170410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54316E+00 rms(broyden)= 0.54315E+00 rms(prec ) = 0.56291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 10.3342 2.1751 2.1751 1.9889 1.7540 1.7540 1.1624 1.1624 0.7509 0.7509 0.6510 0.6510 0.6573 0.6104 0.6104 0.4595 0.1087 0.3597 0.2786 0.2786 0.3038 0.2729 0.2532 0.2322 0.2072 0.2002 0.1996 0.1784 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48191633 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403989.23093869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54876402 PAW double counting = 61695.17728081 -60072.58168867 entropy T*S EENTRO = -0.01852920 eigenvalues EBANDS = -2364.84425346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62747311 eV energy without entropy = -411.60894391 energy(sigma->0) = -411.62129671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16796 total energy-change (2. order) : 0.1230209E+00 (-0.2818259E-01) number of electron 674.0000010 magnetization 13.5517443 augmentation part 200.0631081 magnetization 9.0521276 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.023744 electrons x Angstroem Tr[quadrupol] -14346.987713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.699061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60572E+00 rms(broyden)= 0.60570E+00 rms(prec ) = 0.61551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 12.4833 2.1609 2.1609 1.9407 1.7838 1.7838 1.2447 1.2447 0.7414 0.7414 0.6942 0.6942 0.6621 0.6621 0.6468 0.5127 0.4650 0.1087 0.3388 0.2786 0.2786 0.2997 0.2560 0.2337 0.2230 0.2007 0.2066 0.1856 0.1778 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35137126 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403959.55583410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25997735 PAW double counting = 61662.57119204 -60039.92364787 entropy T*S EENTRO = -0.02615186 eigenvalues EBANDS = -2395.02133483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50445225 eV energy without entropy = -411.47830039 energy(sigma->0) = -411.49573496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16190 total energy-change (2. order) : 0.7220955E+00 (-0.1552186E-01) number of electron 674.0000010 magnetization 8.1443242 augmentation part 200.0391000 magnetization 5.8310317 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.057833 electrons x Angstroem Tr[quadrupol] -14346.491799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 1.185064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61828E+00 rms(broyden)= 0.61827E+00 rms(prec ) = 0.63162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 15.1446 1.8760 1.8760 1.9623 1.7385 1.7385 1.3564 1.3564 0.8364 0.8364 0.7172 0.7172 0.6605 0.6605 0.6800 0.5564 0.4706 0.1087 0.2786 0.2786 0.3196 0.3196 0.2926 0.2609 0.2327 0.2267 0.2067 0.2007 0.1679 0.1780 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83729301 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403936.16018418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70270033 PAW double counting = 61677.49751615 -60054.99553058 entropy T*S EENTRO = 0.00896566 eigenvalues EBANDS = -2418.51309288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78235674 eV energy without entropy = -410.79132240 energy(sigma->0) = -410.78534529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15281 total energy-change (2. order) :-0.6009167E+00 (-0.8858063E-02) number of electron 674.0000010 magnetization 5.7536052 augmentation part 200.0432744 magnetization 4.3986267 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.089083 electrons x Angstroem Tr[quadrupol] -14345.921363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 1.028035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47637E+00 rms(broyden)= 0.47637E+00 rms(prec ) = 0.49389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 15.9195 2.0052 1.7516 1.7516 1.7512 1.7512 1.3289 1.3289 0.8957 0.8957 0.6998 0.6998 0.7355 0.6490 0.6490 0.5146 0.4931 0.1087 0.2785 0.2785 0.3311 0.3048 0.2580 0.2580 0.2498 0.2351 0.2007 0.2065 0.2167 0.1679 0.1769 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68012978 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403917.93018722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89772627 PAW double counting = 61688.99265055 -60066.48324719 entropy T*S EENTRO = 0.01524273 eigenvalues EBANDS = -2436.39556412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38327345 eV energy without entropy = -411.39851618 energy(sigma->0) = -411.38835436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12558 total energy-change (2. order) :-0.2919386E+00 (-0.1865274E-02) number of electron 674.0000010 magnetization 5.5079281 augmentation part 200.0597783 magnetization 4.4455912 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.102266 electrons x Angstroem Tr[quadrupol] -14345.717599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction 0.569913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39144E+00 rms(broyden)= 0.39144E+00 rms(prec ) = 0.40366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 16.4033 2.0195 2.0195 2.0166 1.7060 1.7060 1.2467 1.2467 0.8441 0.8441 0.7315 0.6747 0.6747 0.6170 0.6170 0.6273 0.6273 0.5934 0.4738 0.1087 0.3439 0.2786 0.2786 0.3082 0.2887 0.2580 0.2326 0.2203 0.2007 0.2066 0.1678 0.1792 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22193421 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403909.57671718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57209073 PAW double counting = 61664.04296533 -60041.37441657 entropy T*S EENTRO = 0.01315479 eigenvalues EBANDS = -2444.41419914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67521207 eV energy without entropy = -411.68836687 energy(sigma->0) = -411.67959700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.5035561E-01 (-0.4503265E-03) number of electron 674.0000010 magnetization 4.9211374 augmentation part 200.0713559 magnetization 3.9118516 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.104051 electrons x Angstroem Tr[quadrupol] -14345.641685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 0.269411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35457E+00 rms(broyden)= 0.35457E+00 rms(prec ) = 0.36368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 17.8806 2.3177 2.3177 1.9654 1.7591 1.7591 1.2690 1.2690 0.9914 0.9914 0.7155 0.7155 0.6746 0.6746 0.6575 0.6575 0.6427 0.6427 0.4731 0.3846 0.1087 0.3489 0.2786 0.2786 0.2998 0.2738 0.2568 0.2327 0.2203 0.2007 0.2066 0.1678 0.1794 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92142091 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403905.97699562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53148560 PAW double counting = 61648.86027045 -60026.21272653 entropy T*S EENTRO = 0.01275232 eigenvalues EBANDS = -2447.70175056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72556768 eV energy without entropy = -411.73832000 energy(sigma->0) = -411.72981845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11881 total energy-change (2. order) :-0.3955628E+00 (-0.1159219E-02) number of electron 674.0000010 magnetization 3.8615338 augmentation part 200.0988630 magnetization 2.9627563 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.105604 electrons x Angstroem Tr[quadrupol] -14345.309077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction 1.218680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30000E+00 rms(broyden)= 0.29999E+00 rms(prec ) = 0.30915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 19.6370 2.3295 2.3295 1.8960 1.8960 1.8795 1.3303 1.3303 1.0496 1.0496 0.7947 0.7947 0.6954 0.6954 0.6802 0.6802 0.5902 0.5902 0.4974 0.4974 0.1087 0.3486 0.2786 0.2786 0.3022 0.2878 0.2566 0.2394 0.2317 0.2007 0.2066 0.2186 0.1793 0.1768 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87068088 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403894.61407718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09420121 PAW double counting = 61635.66932771 -60013.29415106 entropy T*S EENTRO = 0.01038889 eigenvalues EBANDS = -2459.69747668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12113048 eV energy without entropy = -412.13151937 energy(sigma->0) = -412.12459344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12349 total energy-change (2. order) :-0.6294043E+00 (-0.1436373E-02) number of electron 674.0000010 magnetization 2.8574605 augmentation part 200.1316735 magnetization 2.1502390 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.115170 electrons x Angstroem Tr[quadrupol] -14344.884246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 0.985448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25076E+00 rms(broyden)= 0.25076E+00 rms(prec ) = 0.26084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 20.6309 2.3331 2.3331 2.0251 2.0251 1.7982 1.3739 1.3739 1.0746 1.0746 0.8784 0.8784 0.6942 0.6942 0.6695 0.6695 0.6200 0.5432 0.5432 0.4913 0.1087 0.2786 0.2786 0.3410 0.3410 0.3056 0.2803 0.2576 0.2324 0.2188 0.2066 0.2007 0.1678 0.1766 0.1794 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63738704 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403879.12375757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37407929 PAW double counting = 61626.13052502 -60004.08509550 entropy T*S EENTRO = 0.00541575 eigenvalues EBANDS = -2474.52906453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75053473 eV energy without entropy = -412.75595048 energy(sigma->0) = -412.75233998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.6311490E+00 (-0.1250843E-02) number of electron 674.0000010 magnetization 2.5114376 augmentation part 200.1591326 magnetization 2.0071005 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.123673 electrons x Angstroem Tr[quadrupol] -14344.478586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 1.058206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19495E+00 rms(broyden)= 0.19495E+00 rms(prec ) = 0.20158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 21.0891 2.5222 2.5222 2.0834 2.0834 1.7391 1.4093 1.4093 1.0970 1.0970 0.9356 0.9356 0.6933 0.6933 0.6596 0.6596 0.6549 0.5601 0.5273 0.5273 0.4976 0.1087 0.3540 0.2786 0.2786 0.3181 0.2940 0.2595 0.2551 0.2329 0.2215 0.2007 0.2066 0.1678 0.1795 0.1766 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71008519 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403864.05453104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65319018 PAW double counting = 61614.19066596 -59992.38710106 entropy T*S EENTRO = 0.00141083 eigenvalues EBANDS = -2489.33537952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38168371 eV energy without entropy = -413.38309454 energy(sigma->0) = -413.38215399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.6128023E+00 (-0.1111189E-02) number of electron 674.0000010 magnetization 1.8733740 augmentation part 200.1741300 magnetization 1.4672892 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.126883 electrons x Angstroem Tr[quadrupol] -14344.132768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction 0.328529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14985E+00 rms(broyden)= 0.14985E+00 rms(prec ) = 0.15446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 21.6301 2.6232 2.6232 2.2620 2.2620 1.6732 1.3694 1.3694 1.1081 1.1081 0.9663 0.9663 0.7012 0.7012 0.6586 0.6586 0.6881 0.6881 0.5719 0.5719 0.5205 0.4068 0.1087 0.3454 0.2786 0.2786 0.2978 0.2978 0.2575 0.2575 0.2326 0.2204 0.2007 0.2066 0.1678 0.1794 0.1769 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98038504 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403852.55372528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00754576 PAW double counting = 61602.80570854 -59981.11592331 entropy T*S EENTRO = 0.00025263 eigenvalues EBANDS = -2499.95870519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99448606 eV energy without entropy = -413.99473869 energy(sigma->0) = -413.99457027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13544 total energy-change (2. order) :-0.1543636E+01 (-0.2896816E-02) number of electron 674.0000010 magnetization 1.2888388 augmentation part 200.1963039 magnetization 1.0722495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.149972 electrons x Angstroem Tr[quadrupol] -14343.646247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction 5.310400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77881E-01 rms(broyden)= 0.77876E-01 rms(prec ) = 0.83463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 22.1121 2.6460 2.6460 2.4573 2.4573 1.5555 1.1097 1.1097 1.2969 1.2969 1.1158 1.1158 0.8523 0.8523 0.7000 0.7000 0.6532 0.6532 0.5878 0.5651 0.5651 0.4662 0.1087 0.2786 0.2786 0.3459 0.3459 0.3039 0.2895 0.2571 0.2527 0.2328 0.2209 0.2007 0.2066 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96206890 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403830.39851358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43974739 PAW double counting = 61576.21156069 -59954.62264388 entropy T*S EENTRO = -0.00136603 eigenvalues EBANDS = -2526.96895086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53812161 eV energy without entropy = -415.53675558 energy(sigma->0) = -415.53766627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13590 total energy-change (2. order) :-0.9910007E+00 (-0.2749716E-02) number of electron 674.0000010 magnetization 0.7965352 augmentation part 200.2150216 magnetization 0.7512281 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.164914 electrons x Angstroem Tr[quadrupol] -14343.016184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 8.299688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67203E-01 rms(broyden)= 0.67197E-01 rms(prec ) = 0.73014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 22.7631 2.5597 2.5597 2.5867 2.5867 1.5782 1.5782 1.3313 1.3313 1.1090 1.1090 1.0613 0.8949 0.8949 0.6922 0.6922 0.6448 0.6448 0.5991 0.5584 0.5584 0.4679 0.4679 0.1087 0.3508 0.2786 0.2786 0.3213 0.2932 0.2903 0.2570 0.2526 0.2327 0.2007 0.2066 0.2207 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.95121941 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403806.83147514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41704379 PAW double counting = 61553.61462178 -59932.07224637 entropy T*S EENTRO = -0.00134579 eigenvalues EBANDS = -2553.44691577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52912232 eV energy without entropy = -416.52777653 energy(sigma->0) = -416.52867373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) : 0.3635672E+00 (-0.1141920E-02) number of electron 674.0000010 magnetization 0.3319542 augmentation part 200.2229949 magnetization 0.3907169 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.166685 electrons x Angstroem Tr[quadrupol] -14342.582943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction 9.383472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68019E-01 rms(broyden)= 0.68017E-01 rms(prec ) = 0.70916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 23.4481 2.6776 2.6776 2.4843 2.4843 2.1022 1.1084 1.1084 1.4930 1.3684 1.3684 1.0620 0.9322 0.9322 0.6989 0.6989 0.6498 0.6498 0.6133 0.6133 0.5773 0.5773 0.4880 0.1087 0.3608 0.3476 0.2786 0.2786 0.3029 0.2916 0.2766 0.2568 0.2497 0.2328 0.2007 0.2066 0.2208 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03498593 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403792.13739811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75455909 PAW double counting = 61542.24997387 -59920.65542017 entropy T*S EENTRO = -0.00104191 eigenvalues EBANDS = -2569.25118964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16555517 eV energy without entropy = -416.16451326 energy(sigma->0) = -416.16520787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.5492181E-01 (-0.6850102E-03) number of electron 674.0000010 magnetization -0.0444216 augmentation part 200.2265965 magnetization 0.0847377 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.159807 electrons x Angstroem Tr[quadrupol] -14342.260263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction 8.996260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62223E-01 rms(broyden)= 0.62223E-01 rms(prec ) = 0.65373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 23.8480 2.8805 2.8805 2.4637 2.4637 1.9756 1.8145 1.3556 1.3556 1.1080 1.1080 0.9478 0.9478 0.8851 0.7063 0.7063 0.7386 0.7386 0.6593 0.6593 0.5574 0.5574 0.5074 0.4337 0.1087 0.2786 0.2786 0.3502 0.3370 0.3031 0.2929 0.2575 0.2599 0.2475 0.2328 0.2007 0.2066 0.2208 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.64784040 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403782.48523796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68495765 PAW double counting = 61539.06058598 -59917.37047271 entropy T*S EENTRO = -0.00021702 eigenvalues EBANDS = -2578.59790908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22047698 eV energy without entropy = -416.22025996 energy(sigma->0) = -416.22040464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11093 total energy-change (2. order) :-0.1612739E+00 (-0.3891521E-03) number of electron 674.0000010 magnetization -0.5064789 augmentation part 200.2267378 magnetization -0.3297987 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.152232 electrons x Angstroem Tr[quadrupol] -14342.016096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction 8.115655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57038E-01 rms(broyden)= 0.57037E-01 rms(prec ) = 0.60915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 24.3337 4.4340 2.4943 2.4943 2.5075 2.0130 2.0130 1.1079 1.1079 1.3458 1.3458 1.1098 1.1098 0.8773 0.8773 0.6969 0.6969 0.6582 0.6582 0.7141 0.5864 0.5605 0.5605 0.4858 0.1087 0.3786 0.3496 0.2786 0.2786 0.3129 0.2999 0.2916 0.2574 0.2541 0.2328 0.2447 0.2208 0.2007 0.2066 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76730381 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403776.04149394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51211919 PAW double counting = 61542.62270419 -59920.88280547 entropy T*S EENTRO = 0.00028969 eigenvalues EBANDS = -2584.19984405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38175084 eV energy without entropy = -416.38204052 energy(sigma->0) = -416.38184740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.2381102E+00 (-0.6554115E-03) number of electron 674.0000010 magnetization -0.6364669 augmentation part 200.2292037 magnetization -0.3992369 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.142847 electrons x Angstroem Tr[quadrupol] -14341.617411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction 7.189101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59173E-01 rms(broyden)= 0.59173E-01 rms(prec ) = 0.62275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 24.5767 5.6512 2.4901 2.4901 2.2450 2.1650 2.1650 1.1080 1.1080 1.3043 1.3043 1.2239 1.2239 0.8979 0.8979 0.6962 0.6962 0.7733 0.6552 0.6552 0.5620 0.5620 0.5898 0.5142 0.4674 0.1087 0.3668 0.2786 0.2786 0.3445 0.3133 0.2944 0.2920 0.2568 0.2537 0.2007 0.2066 0.2432 0.2328 0.2208 0.1678 0.1794 0.1768 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84083135 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403765.33460158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25617314 PAW double counting = 61545.45100785 -59923.72766563 entropy T*S EENTRO = 0.00086625 eigenvalues EBANDS = -2593.94644822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61986108 eV energy without entropy = -416.62072733 energy(sigma->0) = -416.62014983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.2195202E+00 (-0.2353534E-03) number of electron 674.0000010 magnetization -0.4269103 augmentation part 200.2320746 magnetization -0.1826817 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.132721 electrons x Angstroem Tr[quadrupol] -14341.392568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction 5.887520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55286E-01 rms(broyden)= 0.55286E-01 rms(prec ) = 0.57184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 24.0201 5.6842 2.1242 2.1242 2.2516 1.8503 1.1663 1.1663 1.6046 1.2976 1.2976 0.9944 0.7209 0.7209 0.6299 0.6299 0.6285 0.5823 0.5823 0.4741 0.4319 0.3827 0.3522 0.3290 0.3172 0.2962 0.2962 0.2842 0.1667 0.1667 0.1746 0.1837 0.1770 0.2039 0.2039 0.2263 0.2263 0.2410 0.2534 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53933135 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403759.89884927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02123895 PAW double counting = 61545.60681422 -59923.91416997 entropy T*S EENTRO = 0.00085703 eigenvalues EBANDS = -2598.03457931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83938124 eV energy without entropy = -416.84023827 energy(sigma->0) = -416.83966692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.6876129E-01 (-0.1625971E-03) number of electron 674.0000010 magnetization -0.4196700 augmentation part 200.2305112 magnetization -0.2416572 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.121021 electrons x Angstroem Tr[quadrupol] -14341.398876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 5.007423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40741E-01 rms(broyden)= 0.40740E-01 rms(prec ) = 0.42527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 23.9820 5.9640 2.1393 2.1393 2.2894 1.8247 1.8247 1.1640 1.1640 1.3030 1.3030 0.9367 0.7345 0.7345 0.8248 0.6580 0.6347 0.5733 0.5733 0.4797 0.4514 0.4514 0.3847 0.3470 0.3191 0.3191 0.3021 0.2825 0.2825 0.1667 0.1667 0.1746 0.1770 0.1836 0.2039 0.2039 0.2261 0.2261 0.2418 0.2537 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65932189 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403760.86825837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95116307 PAW double counting = 61548.83032051 -59927.14301913 entropy T*S EENTRO = 0.00012685 eigenvalues EBANDS = -2596.17777311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90814253 eV energy without entropy = -416.90826938 energy(sigma->0) = -416.90818481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.7933525E-01 (-0.6375569E-04) number of electron 674.0000010 magnetization -0.3855293 augmentation part 200.2261784 magnetization -0.2228192 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.111545 electrons x Angstroem Tr[quadrupol] -14341.358933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction 4.615328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35862E-01 rms(broyden)= 0.35862E-01 rms(prec ) = 0.36758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 24.0230 7.2464 2.1747 2.1747 2.5184 1.9067 1.9067 1.1541 1.1541 1.6326 1.2724 1.2724 0.7424 0.7424 0.7321 0.7321 0.6424 0.5663 0.5663 0.5802 0.5228 0.4040 0.4040 0.3846 0.3466 0.3182 0.3182 0.1679 0.1698 0.1746 0.1773 0.1885 0.2038 0.2038 0.2981 0.2914 0.2762 0.2193 0.2326 0.2526 0.2526 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26729064 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403760.60443009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87829929 PAW double counting = 61550.08521254 -59928.39092537 entropy T*S EENTRO = -0.00010772 eigenvalues EBANDS = -2596.06279281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98747778 eV energy without entropy = -416.98737006 energy(sigma->0) = -416.98744187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.7886024E-01 (-0.9206434E-04) number of electron 674.0000010 magnetization -0.3417553 augmentation part 200.2208483 magnetization -0.2058468 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.099632 electrons x Angstroem Tr[quadrupol] -14341.317202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction 4.122417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29894E-01 rms(broyden)= 0.29893E-01 rms(prec ) = 0.31033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 24.0353 8.9829 2.5808 2.1663 2.1663 2.0279 2.0279 1.7249 1.1560 1.1560 1.2724 1.2724 0.8154 0.8154 0.7316 0.7316 0.6527 0.5689 0.5689 0.6082 0.5614 0.4326 0.4326 0.3831 0.3694 0.3416 0.3172 0.3172 0.3020 0.2860 0.2757 0.1682 0.1682 0.1745 0.1772 0.1864 0.2037 0.2037 0.2251 0.2281 0.2528 0.2528 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77445402 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403760.52540263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81057063 PAW double counting = 61552.28243088 -59930.57347300 entropy T*S EENTRO = -0.00035176 eigenvalues EBANDS = -2595.67454191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06633801 eV energy without entropy = -417.06598626 energy(sigma->0) = -417.06622076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.2801507E-01 (-0.4883870E-04) number of electron 674.0000010 magnetization -0.2600362 augmentation part 200.2229952 magnetization -0.1429899 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.094053 electrons x Angstroem Tr[quadrupol] -14341.275615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 3.891568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28803E-01 rms(broyden)= 0.28803E-01 rms(prec ) = 0.29999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 23.8356 10.0964 2.1867 2.1867 2.3241 2.3241 1.9063 1.9063 1.1535 1.1535 1.2797 1.2797 0.9048 0.9048 0.7203 0.7203 0.6613 0.6457 0.6457 0.5729 0.5729 0.4963 0.4963 0.3938 0.3938 0.1378 0.3509 0.3339 0.3114 0.3114 0.1675 0.1745 0.1771 0.1802 0.2952 0.2865 0.1993 0.2068 0.2277 0.2277 0.2698 0.2523 0.2523 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54363630 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403759.49442949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77973187 PAW double counting = 61551.99662371 -59930.30853758 entropy T*S EENTRO = -0.00048039 eigenvalues EBANDS = -2596.45087326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09435309 eV energy without entropy = -417.09387270 energy(sigma->0) = -417.09419296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.6785992E-02 (-0.2522025E-04) number of electron 674.0000010 magnetization -0.1788033 augmentation part 200.2248260 magnetization -0.0841968 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.087417 electrons x Angstroem Tr[quadrupol] -14341.250789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction 3.095367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25039E-01 rms(broyden)= 0.25039E-01 rms(prec ) = 0.26070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 16.4941 10.8117 2.3485 2.3485 2.0197 2.0197 1.8740 0.9701 0.9701 1.1672 1.1672 1.0872 0.6657 0.6657 0.6833 0.6833 0.6145 0.5460 0.5460 0.5160 0.4003 0.3497 0.3497 0.3598 0.1493 0.1684 0.1823 0.1745 0.1768 0.3362 0.2080 0.2196 0.3034 0.3034 0.2877 0.2360 0.2442 0.2526 0.2660 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74747075 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403759.39377163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76927107 PAW double counting = 61552.41790868 -59930.74758267 entropy T*S EENTRO = -0.00063458 eigenvalues EBANDS = -2595.73377645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10113908 eV energy without entropy = -417.10050450 energy(sigma->0) = -417.10092755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10689 total energy-change (2. order) :-0.1885929E-02 (-0.1408424E-04) number of electron 674.0000010 magnetization -0.1682379 augmentation part 200.2230779 magnetization -0.0983066 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.083284 electrons x Angstroem Tr[quadrupol] -14341.253234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 2.700530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18619E-01 rms(broyden)= 0.18618E-01 rms(prec ) = 0.19234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 16.7200 11.1701 2.3643 2.3643 1.8462 1.8462 1.9807 0.9819 0.9819 1.2410 1.2410 1.2320 0.7343 0.7343 0.6798 0.6798 0.5703 0.5703 0.4937 0.4937 0.4233 0.4233 0.4134 0.3563 0.1594 0.1695 0.1770 0.1746 0.1885 0.2075 0.2075 0.3400 0.3148 0.3148 0.2938 0.2816 0.2397 0.2453 0.2518 0.2673 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35265381 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403760.15294674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76899382 PAW double counting = 61554.05431957 -59932.37135868 entropy T*S EENTRO = -0.00077428 eigenvalues EBANDS = -2594.59388827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10302501 eV energy without entropy = -417.10225073 energy(sigma->0) = -417.10276691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9732 total energy-change (2. order) :-0.1921869E-02 (-0.7303207E-05) number of electron 674.0000010 magnetization -0.0909326 augmentation part 200.2216824 magnetization -0.0302848 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.080804 electrons x Angstroem Tr[quadrupol] -14341.258761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 2.379032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14313E-01 rms(broyden)= 0.14313E-01 rms(prec ) = 0.14835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 16.5365 11.5879 2.7653 2.7653 2.1551 1.7608 1.7608 0.9453 0.9453 1.4318 1.2381 1.2381 0.8288 0.8288 0.6285 0.6285 0.6902 0.6902 0.5356 0.5356 0.5459 0.4049 0.3678 0.3678 0.3601 0.1498 0.3386 0.1682 0.1827 0.1747 0.1770 0.3165 0.2060 0.2274 0.2274 0.2986 0.2898 0.2438 0.2536 0.2706 0.2681 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03116819 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403760.94838703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76955143 PAW double counting = 61555.23752686 -59933.54511558 entropy T*S EENTRO = -0.00083078 eigenvalues EBANDS = -2593.48883572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10494688 eV energy without entropy = -417.10411609 energy(sigma->0) = -417.10466995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.9610635E-03 (-0.1351682E-04) number of electron 674.0000010 magnetization -0.0382993 augmentation part 200.2187060 magnetization -0.0048582 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077536 electrons x Angstroem Tr[quadrupol] -14341.300046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 2.282803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69419E-02 rms(broyden)= 0.69415E-02 rms(prec ) = 0.73966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 17.4747 11.8139 3.7239 2.4147 2.4147 1.9113 1.9113 1.5250 0.8758 0.8758 1.2559 1.2559 1.0826 0.6507 0.6507 0.7056 0.7056 0.7106 0.5568 0.5568 0.5538 0.1411 0.3706 0.3706 0.4065 0.3885 0.3598 0.1683 0.1812 0.1746 0.1769 0.3249 0.3114 0.2047 0.2275 0.2275 0.2966 0.2866 0.2705 0.2651 0.2442 0.2539 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93495398 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403762.60204364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77399278 PAW double counting = 61557.45992264 -59935.74973350 entropy T*S EENTRO = -0.00097025 eigenvalues EBANDS = -2591.76200572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10590794 eV energy without entropy = -417.10493769 energy(sigma->0) = -417.10558452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9194 total energy-change (2. order) :-0.7743097E-04 (-0.4852708E-05) number of electron 674.0000010 magnetization -0.0231157 augmentation part 200.2171896 magnetization -0.0063206 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.075068 electrons x Angstroem Tr[quadrupol] -14341.300541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.762193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29075E-02 rms(broyden)= 0.29068E-02 rms(prec ) = 0.29947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 17.3790 12.1532 4.3815 2.4301 2.4301 1.9291 1.9291 1.6184 0.8794 0.8794 1.2628 1.2628 1.1019 0.9616 0.6657 0.6657 0.6974 0.6974 0.5798 0.5798 0.5216 0.5216 0.1303 0.4043 0.3678 0.3678 0.3611 0.1683 0.1746 0.1791 0.1766 0.3413 0.2047 0.3187 0.2213 0.2943 0.2906 0.2906 0.2308 0.2706 0.2443 0.2594 0.2594 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41435502 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403763.57195169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77680874 PAW double counting = 61558.44247870 -59936.72214734 entropy T*S EENTRO = -0.00103653 eigenvalues EBANDS = -2590.28446803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10598537 eV energy without entropy = -417.10494884 energy(sigma->0) = -417.10563986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7031 total energy-change (2. order) :-0.4770898E-03 (-0.1891184E-05) number of electron 674.0000010 magnetization -0.0138182 augmentation part 200.2167331 magnetization -0.0035505 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.073711 electrons x Angstroem Tr[quadrupol] -14341.266486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 0.850632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19081E-02 rms(broyden)= 0.19076E-02 rms(prec ) = 0.21941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 10.0912 10.0912 4.3913 2.3736 2.3736 1.2231 1.2231 1.6365 1.3582 1.1350 1.1350 1.1465 0.9612 0.7080 0.7080 0.6818 0.5877 0.5877 0.5895 0.4883 0.4220 0.4220 0.1036 0.3827 0.3678 0.1683 0.1742 0.1760 0.1798 0.2126 0.3308 0.3102 0.3102 0.2946 0.2788 0.2310 0.2687 0.2533 0.2407 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50280021 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.02616939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77733891 PAW double counting = 61558.59335035 -59936.86837828 entropy T*S EENTRO = -0.00105292 eigenvalues EBANDS = -2588.92432709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10646246 eV energy without entropy = -417.10540954 energy(sigma->0) = -417.10611149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.5453364E-03 (-0.9546993E-06) number of electron 674.0000010 magnetization -0.0135824 augmentation part 200.2165708 magnetization -0.0073795 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.071336 electrons x Angstroem Tr[quadrupol] -14341.408634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 3.590139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21722E-02 rms(broyden)= 0.21719E-02 rms(prec ) = 0.28297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 10.1029 10.1029 4.5008 2.3459 2.3459 1.2320 1.2320 1.6705 1.1622 1.1622 1.3937 1.1782 0.9807 0.7094 0.7094 0.7240 0.6029 0.6029 0.6082 0.4953 0.1036 0.4243 0.4243 0.3891 0.3891 0.3545 0.1683 0.1742 0.1760 0.1803 0.2127 0.3170 0.3084 0.3014 0.2901 0.2319 0.2409 0.2460 0.2535 0.2733 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24231684 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.22447497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77727917 PAW double counting = 61558.65545361 -59936.92888959 entropy T*S EENTRO = -0.00105834 eigenvalues EBANDS = -2591.46761027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10700780 eV energy without entropy = -417.10594946 energy(sigma->0) = -417.10665502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6475 total energy-change (2. order) :-0.3285483E-03 (-0.5212960E-06) number of electron 674.0000010 magnetization -0.0057264 augmentation part 200.2164500 magnetization -0.0009154 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.069532 electrons x Angstroem Tr[quadrupol] -14341.473868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 4.744122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22900E-02 rms(broyden)= 0.22897E-02 rms(prec ) = 0.31178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 10.1723 10.1723 4.2973 2.4569 2.4569 1.8795 1.2205 1.2205 1.1954 1.1954 1.4096 1.2462 1.0178 0.8764 0.7007 0.7007 0.6309 0.6309 0.6079 0.6079 0.4939 0.1030 0.4251 0.4251 0.3852 0.1683 0.1741 0.1759 0.1794 0.3587 0.3161 0.3161 0.3027 0.2135 0.2200 0.2938 0.2765 0.2706 0.2562 0.2536 0.2390 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39630795 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.35447786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77717371 PAW double counting = 61558.71105011 -59936.98266566 entropy T*S EENTRO = -0.00106156 eigenvalues EBANDS = -2592.49363879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10733634 eV energy without entropy = -417.10627479 energy(sigma->0) = -417.10698249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6217 total energy-change (2. order) :-0.2031307E-03 (-0.2906671E-06) number of electron 674.0000010 magnetization -0.0045691 augmentation part 200.2163406 magnetization -0.0020194 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.069598 electrons x Angstroem Tr[quadrupol] -14341.498770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 5.163933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12277E-02 rms(broyden)= 0.12272E-02 rms(prec ) = 0.12786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 10.2333 10.2333 4.3494 2.5059 2.5059 1.2258 1.2258 1.6918 1.6918 1.1685 1.1685 1.3145 1.1073 0.8998 0.6888 0.6888 0.0384 0.6402 0.6402 0.6088 0.6088 0.4986 0.4622 0.4622 0.4092 0.1686 0.1740 0.1762 0.1755 0.3667 0.3593 0.2137 0.2101 0.3142 0.3142 0.3028 0.2916 0.2731 0.2731 0.2387 0.2566 0.2524 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81611855 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.44652522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77722351 PAW double counting = 61558.75703771 -59937.02806611 entropy T*S EENTRO = -0.00106135 eigenvalues EBANDS = -2592.82224232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10753948 eV energy without entropy = -417.10647812 energy(sigma->0) = -417.10718569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5303 total energy-change (2. order) :-0.2359256E-03 (-0.2041056E-06) number of electron 674.0000010 magnetization -0.0050712 augmentation part 200.2164125 magnetization -0.0028023 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.069973 electrons x Angstroem Tr[quadrupol] -14341.510775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 5.400543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14619E-02 rms(broyden)= 0.14614E-02 rms(prec ) = 0.18749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 10.2130 10.2130 4.3725 2.5734 2.5734 1.2728 1.2728 1.6673 1.6673 1.1167 1.1167 1.3623 1.1660 0.6911 0.6911 0.8379 0.8379 0.6350 0.6350 0.0151 0.5597 0.5597 0.5050 0.4476 0.4476 0.3714 0.3634 0.1686 0.1740 0.1753 0.1792 0.1992 0.2146 0.3150 0.3150 0.3002 0.2936 0.2936 0.2758 0.2666 0.2379 0.2527 0.2474 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05272697 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.48053686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77697382 PAW double counting = 61558.62489324 -59936.89542759 entropy T*S EENTRO = -0.00105251 eigenvalues EBANDS = -2593.02532825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10777540 eV energy without entropy = -417.10672289 energy(sigma->0) = -417.10742456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4103 total energy-change (2. order) :-0.7279289E-04 (-0.6647552E-07) number of electron 674.0000010 magnetization -0.0108399 augmentation part 200.2164997 magnetization -0.0083616 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.070086 electrons x Angstroem Tr[quadrupol] -14341.510387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 5.409280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11327E-02 rms(broyden)= 0.11321E-02 rms(prec ) = 0.14102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 9.9586 5.6880 3.6122 2.4418 2.4418 1.6907 0.9973 0.9973 1.3820 1.3820 1.1205 1.1205 0.8960 0.7722 0.6055 0.6055 0.6735 0.6735 0.0114 0.5193 0.5193 0.4974 0.4413 0.3866 0.3645 0.1887 0.1785 0.1715 0.1726 0.3320 0.2180 0.3109 0.3069 0.2899 0.2719 0.2690 0.2690 0.2529 0.2381 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.06146339 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.49671404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77687611 PAW double counting = 61558.50376378 -59936.77433321 entropy T*S EENTRO = -0.00105190 eigenvalues EBANDS = -2593.01782808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10784819 eV energy without entropy = -417.10679630 energy(sigma->0) = -417.10749756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4920 total energy-change (2. order) :-0.1655622E-03 (-0.1149521E-06) number of electron 674.0000010 magnetization -0.0152165 augmentation part 200.2167098 magnetization -0.0115214 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.070238 electrons x Angstroem Tr[quadrupol] -14341.508674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 5.420992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91507E-03 rms(broyden)= 0.91441E-03 rms(prec ) = 0.97811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 10.5630 5.3513 3.5537 2.7052 2.7052 1.6923 0.9940 0.9940 1.3816 1.3816 1.0831 1.0831 0.9301 0.6279 0.6279 0.7413 0.7413 0.7245 0.6666 0.0152 0.5194 0.5194 0.5031 0.3926 0.3663 0.3479 0.1727 0.1727 0.1773 0.1773 0.2130 0.3205 0.3052 0.3052 0.2722 0.2706 0.2706 0.2386 0.2386 0.2455 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07317527 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.47816277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77646251 PAW double counting = 61558.37338457 -59936.64421295 entropy T*S EENTRO = -0.00104127 eigenvalues EBANDS = -2593.04759487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10801376 eV energy without entropy = -417.10697249 energy(sigma->0) = -417.10766667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4421 total energy-change (2. order) :-0.1924579E-03 (-0.6493169E-07) number of electron 674.0000010 magnetization -0.0121940 augmentation part 200.2168572 magnetization -0.0072416 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.070627 electrons x Angstroem Tr[quadrupol] -14341.506070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.450977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10361E-02 rms(broyden)= 0.10355E-02 rms(prec ) = 0.11414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 10.7633 5.3516 3.2314 2.8808 2.8808 1.6478 0.9959 0.9959 1.4169 1.4169 1.1515 1.1515 0.9888 0.8037 0.8037 0.6198 0.6198 0.6809 0.6809 0.0158 0.5313 0.5313 0.5032 0.3903 0.3643 0.3643 0.1713 0.1713 0.1742 0.1765 0.2079 0.2172 0.3281 0.3134 0.3012 0.2386 0.2433 0.2526 0.2883 0.2840 0.2695 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10315808 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.41227089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77606085 PAW double counting = 61558.27541418 -59936.54720423 entropy T*S EENTRO = -0.00104075 eigenvalues EBANDS = -2593.14229921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10820621 eV energy without entropy = -417.10716546 energy(sigma->0) = -417.10785930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4369 total energy-change (2. order) :-0.1626704E-03 (-0.5479658E-07) number of electron 674.0000010 magnetization -0.0057669 augmentation part 200.2168851 magnetization -0.0015714 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.070717 electrons x Angstroem Tr[quadrupol] -14341.504951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.457915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81740E-03 rms(broyden)= 0.81667E-03 rms(prec ) = 0.87720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 10.7896 5.3273 3.5706 2.8118 2.8118 1.6661 1.6661 1.0316 1.0316 1.3041 1.3041 1.3593 0.9807 0.9051 0.8066 0.6028 0.6028 0.7305 0.0144 0.6169 0.6169 0.4939 0.4939 0.5038 0.3902 0.3645 0.1716 0.1716 0.1741 0.1785 0.1888 0.3517 0.3259 0.2151 0.3083 0.3083 0.2881 0.2696 0.2663 0.2663 0.2387 0.2436 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11009628 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.43884384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77610859 PAW double counting = 61558.26400152 -59936.53630842 entropy T*S EENTRO = -0.00103977 eigenvalues EBANDS = -2593.12235900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10836888 eV energy without entropy = -417.10732911 energy(sigma->0) = -417.10802229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3979 total energy-change (2. order) :-0.1757522E-03 (-0.7130588E-07) number of electron 674.0000010 magnetization -0.0032434 augmentation part 200.2167856 magnetization -0.0007862 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.070860 electrons x Angstroem Tr[quadrupol] -14341.494743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 5.257538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63866E-03 rms(broyden)= 0.63774E-03 rms(prec ) = 0.71453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 10.7860 5.3713 4.1465 2.6894 2.6894 1.8219 1.7192 1.3340 1.3340 1.0489 1.0489 1.2776 1.2776 0.9256 0.6219 0.6219 0.8138 0.7558 0.0143 0.6182 0.6182 0.5185 0.5185 0.5056 0.4281 0.3860 0.3676 0.1712 0.1712 0.1841 0.1775 0.1735 0.2160 0.3313 0.3261 0.3107 0.3003 0.2859 0.2387 0.2435 0.2526 0.2661 0.2661 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90971829 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.55318515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77644560 PAW double counting = 61558.31394869 -59936.58668084 entropy T*S EENTRO = -0.00104236 eigenvalues EBANDS = -2592.80772462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10854464 eV energy without entropy = -417.10750228 energy(sigma->0) = -417.10819718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3530 total energy-change (2. order) :-0.1936174E-03 (-0.7199311E-07) number of electron 674.0000010 magnetization 0.0010368 augmentation part 200.2166978 magnetization 0.0025357 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.071104 electrons x Angstroem Tr[quadrupol] -14341.463424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 4.639253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51596E-03 rms(broyden)= 0.51481E-03 rms(prec ) = 0.63512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 10.4831 6.3291 3.9418 2.3348 2.3348 1.9811 1.7088 1.7088 1.0635 1.0635 1.0571 1.0571 0.5631 0.5631 0.7711 0.7264 0.7264 0.0144 0.6137 0.6137 0.4748 0.4748 0.4452 0.3926 0.3641 0.1719 0.1754 0.1733 0.1877 0.3320 0.3320 0.3163 0.3005 0.2363 0.2428 0.2497 0.2497 0.2731 0.2632 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29143257 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.68315278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77676147 PAW double counting = 61558.38959559 -59936.66237284 entropy T*S EENTRO = -0.00104363 eigenvalues EBANDS = -2592.05993439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10873825 eV energy without entropy = -417.10769462 energy(sigma->0) = -417.10839038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.7835789E-04 (-0.6144361E-07) number of electron 674.0000010 magnetization 0.0003668 augmentation part 200.2166318 magnetization 0.0008150 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.071219 electrons x Angstroem Tr[quadrupol] -14341.441709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 4.221727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36623E-03 rms(broyden)= 0.36462E-03 rms(prec ) = 0.43051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 10.4739 6.8040 4.0532 2.4157 2.4157 2.0031 1.7207 1.7207 1.0779 1.0779 1.1094 1.1094 0.7835 0.7835 0.5500 0.5500 0.0091 0.7296 0.6309 0.6309 0.5015 0.5015 0.4643 0.3901 0.3901 0.1876 0.1720 0.1755 0.1732 0.3393 0.3393 0.3186 0.3005 0.2361 0.2429 0.2429 0.2509 0.2747 0.2695 0.2584 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87390525 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.74409852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77696088 PAW double counting = 61558.46329483 -59936.73617608 entropy T*S EENTRO = -0.00104498 eigenvalues EBANDS = -2591.58163374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10881661 eV energy without entropy = -417.10777163 energy(sigma->0) = -417.10846828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3249 total energy-change (2. order) :-0.6768766E-04 (-0.3652155E-07) number of electron 674.0000010 magnetization -0.0015535 augmentation part 200.2165779 magnetization -0.0011810 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.071263 electrons x Angstroem Tr[quadrupol] -14341.431135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 4.011751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15786E-03 rms(broyden)= 0.15408E-03 rms(prec ) = 0.16817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 10.4927 7.1739 4.3213 2.6891 2.6891 1.9556 1.8712 1.5964 1.0686 1.0686 1.2694 1.0544 0.9169 0.7720 0.7720 0.5609 0.5609 0.0110 0.7277 0.6583 0.5836 0.5133 0.5133 0.4223 0.3787 0.3787 0.1718 0.1755 0.1733 0.1876 0.3349 0.3221 0.3221 0.3005 0.2266 0.2809 0.2443 0.2443 0.2525 0.2525 0.2599 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66392930 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.79755434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77701853 PAW double counting = 61558.51040813 -59936.78311813 entropy T*S EENTRO = -0.00104806 eigenvalues EBANDS = -2591.31849548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10888430 eV energy without entropy = -417.10783624 energy(sigma->0) = -417.10853495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.7932164E-04 (-0.4651181E-07) number of electron 674.0000010 magnetization -0.0025686 augmentation part 200.2165840 magnetization -0.0019690 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.071463 electrons x Angstroem Tr[quadrupol] -14341.409004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 3.596545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20898E-03 rms(broyden)= 0.20615E-03 rms(prec ) = 0.25274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 10.4932 7.1701 5.4243 2.4329 2.4329 1.8811 1.8811 1.7174 1.5076 1.1192 1.1192 1.0413 1.0413 0.8987 0.8407 0.5513 0.5513 0.7288 0.6970 0.0096 0.6356 0.5554 0.4500 0.4500 0.3945 0.3945 0.3778 0.1716 0.1758 0.1736 0.1877 0.3346 0.3232 0.3232 0.2176 0.3014 0.2803 0.2441 0.2441 0.2456 0.2526 0.2625 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24872271 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.82432019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77695308 PAW double counting = 61558.49407084 -59936.76672949 entropy T*S EENTRO = -0.00104749 eigenvalues EBANDS = -2590.87658884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10896362 eV energy without entropy = -417.10791613 energy(sigma->0) = -417.10861446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2855 total energy-change (2. order) :-0.3825026E-04 (-0.2664436E-07) number of electron 674.0000010 magnetization -0.0020189 augmentation part 200.2166147 magnetization -0.0012291 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.071623 electrons x Angstroem Tr[quadrupol] -14341.386243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 3.177194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22256E-03 rms(broyden)= 0.21990E-03 rms(prec ) = 0.27354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 10.5036 7.0983 5.9967 2.5228 2.5228 1.9689 1.9689 1.8034 1.5041 1.1035 1.1035 1.2665 0.9425 0.9425 0.8470 0.5511 0.5511 0.7275 0.7275 0.6928 0.0063 0.5552 0.4816 0.4816 0.4515 0.3889 0.3889 0.3734 0.1877 0.1717 0.1750 0.1734 0.3341 0.3252 0.3252 0.2997 0.2148 0.2803 0.2413 0.2413 0.2501 0.2501 0.2630 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82937100 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.81967317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77685488 PAW double counting = 61558.45509516 -59936.72800548 entropy T*S EENTRO = -0.00104658 eigenvalues EBANDS = -2590.46157343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10900187 eV energy without entropy = -417.10795529 energy(sigma->0) = -417.10865301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2623 total energy-change (2. order) :-0.1109825E-04 (-0.1525628E-07) number of electron 674.0000010 magnetization -0.0006129 augmentation part 200.2166019 magnetization -0.0000038 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.071646 electrons x Angstroem Tr[quadrupol] -14341.364323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 2.750699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11652E-03 rms(broyden)= 0.11136E-03 rms(prec ) = 0.11628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 10.1429 6.6699 3.7953 2.7098 1.7749 1.7749 1.5692 1.4803 1.2139 1.0821 0.9135 0.9135 0.9535 0.8459 0.0089 0.7151 0.7151 0.6599 0.6284 0.6284 0.4934 0.4934 0.4010 0.3936 0.1726 0.1737 0.3539 0.3539 0.1958 0.2112 0.3298 0.2295 0.3118 0.3004 0.2819 0.2440 0.2505 0.2596 0.2596 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40287569 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.83298768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77688797 PAW double counting = 61558.46064304 -59936.73348758 entropy T*S EENTRO = -0.00104753 eigenvalues EBANDS = -2590.02187263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10901297 eV energy without entropy = -417.10796544 energy(sigma->0) = -417.10866379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2981 total energy-change (2. order) :-0.8972405E-05 (-0.2477742E-07) number of electron 674.0000010 magnetization -0.0006129 augmentation part 200.2166019 magnetization -0.0000038 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.071657 electrons x Angstroem Tr[quadrupol] -14341.342694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 2.323513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97569038 Ewald energy TEWEN = 353902.88934244 -Hartree energ DENC = -403764.85744299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77697005 PAW double counting = 61558.47891403 -59936.75155293 entropy T*S EENTRO = -0.00104852 eigenvalues EBANDS = -2589.57052772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10902194 eV energy without entropy = -417.10797342 energy(sigma->0) = -417.10867244 -------------------------------------------------------------------------------------------------------- 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 -73.9476 2 -73.9390 3 -73.9409 4 -73.9510 5 -73.9464 6 -73.9501 7 -73.9448 8 -73.9476 9 -73.9573 10 -73.9379 11 -73.9488 12 -73.9357 13 -73.9535 14 -73.9488 15 -73.9528 16 -73.9415 17 -74.4619 18 -74.4736 19 -74.4552 20 -74.4613 21 -74.4602 22 -74.4689 23 -74.4538 24 -74.4729 25 -74.4616 26 -74.4591 27 -74.4651 28 -74.4611 29 -74.4732 30 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271 -1.6298 1.00000 272 -1.6272 1.00000 273 -1.6227 1.00000 274 -1.6185 1.00000 275 -1.5759 1.00000 276 -1.5677 1.00000 277 -1.5620 1.00000 278 -1.5597 1.00000 279 -1.5514 1.00000 280 -1.5236 1.00000 281 -1.5184 1.00000 282 -1.5128 1.00000 283 -1.5087 1.00000 284 -1.5043 1.00000 285 -1.4946 1.00000 286 -1.4845 1.00000 287 -1.4726 1.00000 288 -1.3776 1.00000 289 -1.3576 1.00000 290 -1.3560 1.00000 291 -1.3513 1.00000 292 -1.3466 1.00000 293 -1.3419 1.00000 294 -1.3358 1.00000 295 -1.2417 1.00000 296 -1.2380 1.00000 297 -1.2335 1.00000 298 -1.0661 1.00000 299 -1.0508 1.00000 300 -1.0347 1.00000 301 -0.8373 1.00000 302 -0.8316 1.00000 303 -0.8295 1.00000 304 -0.8281 1.00000 305 -0.8249 1.00000 306 -0.8236 1.00000 307 -0.7643 1.00000 308 -0.7603 1.00000 309 -0.6868 1.00000 310 -0.6427 1.00000 311 -0.6380 1.00000 312 -0.6306 1.00000 313 -0.6272 1.00000 314 -0.6147 1.00000 315 -0.5760 1.00000 316 -0.5157 1.00000 317 -0.5076 1.00000 318 -0.4790 1.00000 319 -0.4296 1.00055 320 -0.4272 1.00070 321 -0.4255 1.00082 322 -0.3241 0.89547 323 -0.3089 0.70082 324 -0.2656 0.07041 325 -0.2644 0.06031 326 -0.2609 0.03480 327 -0.2586 0.02065 328 -0.2570 0.01157 329 -0.2544 -0.00055 330 -0.2507 -0.01445 331 -0.2486 -0.02058 332 -0.2482 -0.02170 333 -0.2422 -0.03211 334 -0.2403 -0.03380 335 -0.2318 -0.03474 336 -0.1948 -0.00707 337 -0.1937 -0.00657 338 -0.1900 -0.00509 339 -0.0575 -0.00000 340 -0.0413 -0.00000 341 -0.0263 -0.00000 342 -0.0236 -0.00000 343 -0.0161 -0.00000 344 -0.0157 -0.00000 345 -0.0132 -0.00000 346 -0.0058 -0.00000 347 0.0010 -0.00000 348 0.0036 -0.00000 349 0.0079 -0.00000 350 0.0086 -0.00000 351 0.0125 -0.00000 352 0.0149 -0.00000 353 0.0897 -0.00000 354 0.2898 -0.00000 355 0.2921 -0.00000 356 0.2937 -0.00000 357 0.3171 -0.00000 358 0.3176 -0.00000 359 0.3193 -0.00000 360 0.3771 -0.00000 361 0.6480 -0.00000 362 0.6605 -0.00000 363 0.6869 -0.00000 364 1.7713 0.00000 365 1.7732 0.00000 366 1.7743 0.00000 367 1.7747 0.00000 368 1.7756 0.00000 369 1.7771 0.00000 370 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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) -37.72100 E6 (eV) : -19.9456 E8 (eV) : -17.7754 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389359.58634388841.16944************ -335.85754 -216.29040 -42.53252 Hartree399593.11660399199.19674************ -236.64027 -175.49070 13.84366 E(xc) -2991.10020 -2991.42822 -3009.41701 -0.40558 -0.17428 -0.28833 Local ************************807175.18750 551.24445 389.87684 18.54381 n-local 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-.172E+02 -.760E-04 -.107E-03 -.774E-04 ----------------------------------------------------------------------------------------------- -.721E+02 -.251E+02 0.206E+02 0.284E-12 0.185E-12 0.268E-10 0.721E+02 0.251E+02 -.206E+02 -.605E-04 -.575E-03 -.300E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00159 6.36572 0.01988 0.000320 -0.002095 -0.004980 9.61858 8.76670 0.01701 -0.001403 0.000496 -0.000590 8.23210 6.36665 0.01941 0.001027 -0.001065 -0.006657 6.84428 8.76698 0.02710 0.003445 -0.001177 -0.002569 12.38675 3.96443 0.02087 0.001630 -0.000504 -0.002351 11.00348 1.56241 0.03090 0.001097 0.000609 -0.002636 9.61757 3.96442 0.02238 0.000613 -0.000359 -0.006270 2.68808 1.56534 0.01934 0.001757 -0.003432 -0.010189 15.16007 8.76636 0.03259 0.003644 -0.000098 0.001258 13.77197 6.36739 0.01704 0.003291 -0.001493 -0.000961 12.38702 8.76617 0.02408 0.002513 0.000260 0.001822 5.45891 6.36622 0.01654 0.004003 0.000151 -0.002511 8.23064 1.56279 0.02679 0.002306 0.001540 -0.002878 6.84646 3.96390 0.02077 0.002833 0.000445 -0.004193 5.45978 1.56313 0.02477 0.000134 -0.002297 -0.010159 4.07310 3.96416 0.01524 0.000977 0.000887 -0.007845 12.38732 7.16059 2.31708 0.000463 -0.001388 -0.006443 11.00257 4.75705 2.31717 -0.005084 0.000891 0.002760 9.61713 7.16412 2.31430 -0.001681 -0.002462 -0.004769 13.77376 4.75987 2.30726 0.002241 -0.001697 -0.004509 11.00267 9.56054 2.32351 -0.000525 0.001703 -0.006520 4.07501 2.36027 2.31564 -0.005299 -0.001063 -0.012300 8.23367 9.56512 2.31436 -0.003253 -0.011984 0.008412 12.39230 2.35677 2.32156 -0.002832 -0.000559 -0.006329 8.23094 4.76052 2.31326 -0.003673 0.003277 0.004408 6.84320 7.16099 2.31569 0.002662 -0.004259 0.006970 5.45823 4.75921 2.30750 0.003038 0.002181 -0.005003 15.16047 7.15842 2.31820 0.004146 0.000771 0.000550 9.61905 2.35512 2.32167 0.000517 0.004868 0.002993 13.77320 9.56003 2.32673 0.002440 -0.000630 -0.000570 6.84479 2.35843 2.32069 -0.000363 0.000672 -0.011589 16.54691 9.55338 2.33598 0.002579 -0.001910 -0.002980 5.46015 3.15153 4.56958 0.002845 -0.002038 -0.019701 4.06924 5.55217 4.55529 -0.000746 -0.000884 0.002110 2.68213 3.15153 4.57090 -0.013425 -0.002688 -0.014885 12.38303 5.54987 4.56705 -0.004518 0.000666 -0.009627 6.84599 0.75584 4.58523 0.002107 0.001352 -0.009799 11.00142 7.95573 4.57947 0.002961 -0.002734 -0.009600 4.07177 0.75692 4.58012 -0.004058 -0.006885 -0.007991 13.77290 7.96036 4.57717 -0.000335 0.001428 -0.004012 9.61826 5.55284 4.56879 -0.008879 -0.005893 0.012270 8.23920 3.15109 4.57165 -0.000781 0.002061 0.001185 6.84449 5.55474 4.56234 -0.008927 -0.004735 0.009469 11.00168 3.14738 4.58062 -0.012965 0.010243 0.005265 8.23032 7.96466 4.56743 0.000219 -0.019520 0.011334 1.29881 0.75277 4.58506 -0.004295 -0.005223 -0.008835 5.45856 7.94583 4.59602 -0.001289 -0.006997 0.009240 9.61777 0.75114 4.59019 0.001050 0.000245 -0.007832 6.85076 3.93495 6.84759 -0.009770 -0.023406 -0.011750 5.45644 1.54416 6.88191 0.000200 -0.008691 -0.018198 4.05258 3.93212 6.83496 0.000359 -0.017444 -0.026985 8.22959 1.54733 6.88858 0.001025 -0.002952 -0.003766 5.45217 6.33978 6.86325 -0.002302 -0.010911 0.016195 15.15246 8.75266 6.89148 -0.002002 -0.000395 -0.012476 13.75154 6.35670 6.84081 -0.009256 -0.006724 -0.013321 12.38278 8.75434 6.88439 -0.005602 0.003030 -0.015585 2.67864 1.54267 6.88209 -0.002307 -0.007041 -0.021195 12.37583 3.94779 6.87495 -0.008547 -0.001882 -0.015025 10.99657 1.54826 6.88989 -0.002940 0.003757 -0.021062 9.61589 3.94825 6.88589 -0.015437 0.006908 0.069322 9.61379 8.75248 6.87746 -0.000542 -0.008651 -0.009059 8.24052 6.35664 6.84689 0.010431 0.017025 -0.041926 6.84668 8.75253 6.88306 -0.006133 -0.014015 -0.006791 10.99897 6.35202 6.87530 -0.013144 -0.008892 -0.002511 8.42719 3.42957 9.63099 0.144214 -0.790887 -0.863611 8.23092 5.28878 8.88886 0.072074 -0.012204 0.560601 5.52575 4.88791 9.62206 -0.218047 0.101971 -0.034828 4.71259 6.19629 9.59745 -0.162542 0.033992 0.071333 7.63562 5.42408 9.70405 -0.041472 0.295495 -0.124389 4.73954 5.30926 9.19113 0.274917 0.112241 0.206364 8.52883 3.27337 10.58648 -0.355635 0.517682 0.447201 6.38403 4.42279 11.45868 -0.511069 -0.412330 0.168148 7.78200 4.64600 11.16727 0.890998 0.295649 -0.158650 ----------------------------------------------------------------------------------- total drift: -0.000547 -0.000246 -0.002054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8300192476 eV energy without entropy= -454.8289707294 energy(sigma->0) = -454.82966974 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 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 7.203 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 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 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 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.793 53 0.361 0.216 7.203 7.780 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.202 7.791 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.814 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.202 7.793 65 1.176 0.669 0.371 2.216 66 1.106 0.635 0.316 2.057 67 1.144 0.636 0.343 2.123 68 1.176 0.626 0.352 2.154 69 0.150 0.634 0.000 0.784 70 0.148 0.638 0.000 0.786 71 0.151 0.630 0.000 0.782 72 0.154 0.628 0.000 0.782 73 0.523 0.671 0.099 1.294 -------------------------------------------------- tot 29.41 21.37 462.32 513.10 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): 6465.822 User time (sec): 5197.810 System time (sec): 1268.012 Elapsed time (sec): 6468.019 Maximum memory used (kb): 212160. Average memory used (kb): N/A Minor page faults: 479855 Major page faults: 10 Voluntary context switches: 3775