vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 16:09:34 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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 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 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 37 2.77 39 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 33 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 32 2.77 40 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78 35 2.78 27 2.78 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78 42 2.78 62 2.79 53 2.79 49 2.80 44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78 60 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.079 0.158- 42 2.76 44 2.76 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.80 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.77 34 2.79 55 2.79 49 2.79 43 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 41 2.79 49 2.80 42 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.17 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.553 0.389 0.322- 69 1.22 66 1.80 66 0.452 0.564 0.301- 69 1.07 65 1.80 62 2.17 49 2.74 67 0.251 0.502 0.328- 70 0.98 68 1.58 68 0.104 0.638 0.326- 70 0.97 67 1.58 53 2.77 69 0.441 0.497 0.325- 66 1.07 65 1.22 70 0.152 0.539 0.320- 68 0.97 67 0.98 71 0.601 0.377 0.376- 72 0.322 0.511 0.396- 73 0.476 0.421 0.403- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660857110 0.663120870 0.000668360 0.411074010 0.913082500 0.000482490 0.411067950 0.663172120 0.000658870 0.160841570 0.913180240 0.000809050 0.910876120 0.412962830 0.000726970 0.911247850 0.162769490 0.001014090 0.661153770 0.412942940 0.000758750 0.161165120 0.163076300 0.000776240 0.910857580 0.913072060 0.000933390 0.910609260 0.663200190 0.000541690 0.660880850 0.912962880 0.000708260 0.160810900 0.663159440 0.000491390 0.661137680 0.162662650 0.000880440 0.411245050 0.412792550 0.000633990 0.411095240 0.162858710 0.000940210 0.161043820 0.412823350 0.000670450 0.744478790 0.745945650 0.079767090 0.744929960 0.495648380 0.079722790 0.494642370 0.746244250 0.079611270 0.994530600 0.495872060 0.079459760 0.494754440 0.995823560 0.079923220 0.245081380 0.246224220 0.080086110 0.244713140 0.996522140 0.079602590 0.995290100 0.245763560 0.079936600 0.494874940 0.495739080 0.079459440 0.244375450 0.746022030 0.079419860 0.244761640 0.495652740 0.079352180 0.994514150 0.745787080 0.079594530 0.745028790 0.245450050 0.079820190 0.744419890 0.995859710 0.080028330 0.494664530 0.245863270 0.079938220 0.994807240 0.995628700 0.080179910 0.328629000 0.328901700 0.157775130 0.077823980 0.578598730 0.156713550 0.078245010 0.328630280 0.157636970 0.828101730 0.578298610 0.157327440 0.578056950 0.078850590 0.157906880 0.578044380 0.828938750 0.157706020 0.327972050 0.079340060 0.157802630 0.827803180 0.829552160 0.157478390 0.578961010 0.578667490 0.157023490 0.579473400 0.328217070 0.157122760 0.328291220 0.579266250 0.156489090 0.829589940 0.327497900 0.157455400 0.327000820 0.831010260 0.156841440 0.078105280 0.079147970 0.157898250 0.078008690 0.829173120 0.157594530 0.828505160 0.078659640 0.157947520 0.411986150 0.410946350 0.235098580 0.411627850 0.160797520 0.237148230 0.159381960 0.411716820 0.235980750 0.662060550 0.161208550 0.236890920 0.161016420 0.663034570 0.235033750 0.911017180 0.912188490 0.237162160 0.909593610 0.662873840 0.235557200 0.661295890 0.912084440 0.237085910 0.161271460 0.161467870 0.237166750 0.911125810 0.411737940 0.236837610 0.911721020 0.161508090 0.237289650 0.663786780 0.411605120 0.235806420 0.411370310 0.912804600 0.236914690 0.411994630 0.665333540 0.234379280 0.161423170 0.912772680 0.236958790 0.661623200 0.662344340 0.236864800 0.552530440 0.388812910 0.321734530 0.451661130 0.564483950 0.301165180 0.250559100 0.501501930 0.327558840 0.103581940 0.638392530 0.326353870 0.441072090 0.496705640 0.324994720 0.151997000 0.538694180 0.320396370 0.600567450 0.376608300 0.376291760 0.321767640 0.510890000 0.396033330 0.475688270 0.421169040 0.402761070 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66085711 0.66312087 0.00066836 0.41107401 0.91308250 0.00048249 0.41106795 0.66317212 0.00065887 0.16084157 0.91318024 0.00080905 0.91087612 0.41296283 0.00072697 0.91124785 0.16276949 0.00101409 0.66115377 0.41294294 0.00075875 0.16116512 0.16307630 0.00077624 0.91085758 0.91307206 0.00093339 0.91060926 0.66320019 0.00054169 0.66088085 0.91296288 0.00070826 0.16081090 0.66315944 0.00049139 0.66113768 0.16266265 0.00088044 0.41124505 0.41279255 0.00063399 0.41109524 0.16285871 0.00094021 0.16104382 0.41282335 0.00067045 0.74447879 0.74594565 0.07976709 0.74492996 0.49564838 0.07972279 0.49464237 0.74624425 0.07961127 0.99453060 0.49587206 0.07945976 0.49475444 0.99582356 0.07992322 0.24508138 0.24622422 0.08008611 0.24471314 0.99652214 0.07960259 0.99529010 0.24576356 0.07993660 0.49487494 0.49573908 0.07945944 0.24437545 0.74602203 0.07941986 0.24476164 0.49565274 0.07935218 0.99451415 0.74578708 0.07959453 0.74502879 0.24545005 0.07982019 0.74441989 0.99585971 0.08002833 0.49466453 0.24586327 0.07993822 0.99480724 0.99562870 0.08017991 0.32862900 0.32890170 0.15777513 0.07782398 0.57859873 0.15671355 0.07824501 0.32863028 0.15763697 0.82810173 0.57829861 0.15732744 0.57805695 0.07885059 0.15790688 0.57804438 0.82893875 0.15770602 0.32797205 0.07934006 0.15780263 0.82780318 0.82955216 0.15747839 0.57896101 0.57866749 0.15702349 0.57947340 0.32821707 0.15712276 0.32829122 0.57926625 0.15648909 0.82958994 0.32749790 0.15745540 0.32700082 0.83101026 0.15684144 0.07810528 0.07914797 0.15789825 0.07800869 0.82917312 0.15759453 0.82850516 0.07865964 0.15794752 0.41198615 0.41094635 0.23509858 0.41162785 0.16079752 0.23714823 0.15938196 0.41171682 0.23598075 0.66206055 0.16120855 0.23689092 0.16101642 0.66303457 0.23503375 0.91101718 0.91218849 0.23716216 0.90959361 0.66287384 0.23555720 0.66129589 0.91208444 0.23708591 0.16127146 0.16146787 0.23716675 0.91112581 0.41173794 0.23683761 0.91172102 0.16150809 0.23728965 0.66378678 0.41160512 0.23580642 0.41137031 0.91280460 0.23691469 0.41199463 0.66533354 0.23437928 0.16142317 0.91277268 0.23695879 0.66162320 0.66234434 0.23686480 0.55253044 0.38881291 0.32173453 0.45166113 0.56448395 0.30116518 0.25055910 0.50150193 0.32755884 0.10358194 0.63839253 0.32635387 0.44107209 0.49670564 0.32499472 0.15199700 0.53869418 0.32039637 0.60056745 0.37660830 0.37629176 0.32176764 0.51089000 0.39603333 0.47568827 0.42116904 0.40276107 position of ions in cartesian coordinates (Angst): 11.00283297 6.36697920 0.01941747 9.61916256 8.76699490 0.01401750 8.23372987 6.36747128 0.01914176 6.84540256 8.76793335 0.02350485 12.38803011 3.96507766 0.02112023 11.00521736 1.56283719 0.02946176 9.61927336 3.96488669 0.02204352 2.69082661 1.56578304 0.02255164 15.16015469 8.76689466 0.02711723 13.77224957 6.36774079 0.01573740 12.38808268 8.76584636 0.02057666 5.45908491 6.36734953 0.01427606 8.23167889 1.56181136 0.02557891 6.84772692 3.96344271 0.01841894 5.46057043 1.56369384 0.02731537 4.07394187 3.96373844 0.01947819 12.38907307 7.16222434 2.31742635 11.00656493 4.75898598 2.31613933 9.62081716 7.16509136 2.31289940 13.77510200 4.76113365 2.30849767 11.00558991 9.56143620 2.32196230 4.08212399 2.36413082 2.32669465 8.23727979 9.56814364 2.31264723 12.39705872 2.35970778 2.32235102 8.23473295 4.75985684 2.30848837 6.84490121 7.16295771 2.30733848 5.46127341 4.75902784 2.30537221 15.16031085 7.16070183 2.31241306 9.62069891 2.35669760 2.31896903 13.77380595 9.56178329 2.32501600 6.84722628 2.36066515 2.32239809 16.54854464 9.55956524 2.32941977 5.46672644 3.15796166 4.58374805 4.07025930 5.55543679 4.55290659 2.68923981 3.15535561 4.57973417 12.38684931 5.55255518 4.57074158 6.84596332 0.75708681 4.58757571 11.00389959 7.95908561 4.58174024 4.07601062 0.76178648 4.58454699 13.77635061 7.96497529 4.57512704 9.62669615 5.55609699 4.56191110 8.24401778 3.15138816 4.56479513 6.85086468 5.56184601 4.54638549 11.01304794 3.14448302 4.57445912 8.23208829 7.97897529 4.55662211 1.30469811 0.75994212 4.58732498 5.46135358 7.96133593 4.57850119 9.62159883 0.75525340 4.58875640 6.84570910 3.94571635 6.83018076 5.45504933 1.54390325 6.88972804 4.04938300 3.95311405 6.85580993 8.23384992 1.54784977 6.88225256 5.46067128 6.36615058 6.82829730 15.15702614 8.75841103 6.89013274 13.75918005 6.36460733 6.84350478 12.38781460 8.75741199 6.88791749 2.68308934 1.55033964 6.89026609 12.38400828 3.95331683 6.88070378 11.00347085 1.55072581 6.89383663 9.64104914 3.95204156 6.85074522 9.62090708 8.76432663 6.88294314 8.25598560 6.38822423 6.80928336 6.84959142 8.76402015 6.88422435 11.00702188 6.35952332 6.88149372 8.28121386 3.73320132 9.34716406 8.13670949 5.41991322 8.74957484 5.55797395 4.81518906 9.51637431 4.68729910 6.12954914 9.48136703 7.64358426 4.76913730 9.44188044 4.67139924 5.17229180 9.30828729 8.74613971 3.61601832 10.93218318 6.39949814 4.90532895 11.50572340 7.60863704 4.04386988 11.70118047 -------------------------------------------------------------------------------------------------------- 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 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4221898E+04 (-0.2537898E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14406.872619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403467.72486718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29224778 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00252621 eigenvalues EBANDS = 2476.77427901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.89792820 eV energy without entropy = 4221.90045441 energy(sigma->0) = 4221.89877027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4324474E+04 (-0.3922083E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14406.872619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403467.72486718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29224778 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00383365 eigenvalues EBANDS = -1847.69889338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.57655163 eV energy without entropy = -102.57271798 energy(sigma->0) = -102.57527375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3228729E+03 (-0.3013824E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14406.872619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403467.72486718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29224778 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045556 eigenvalues EBANDS = -2170.58603296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.44940201 eV energy without entropy = -425.45985757 energy(sigma->0) = -425.45288719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) :-0.8564873E+01 (-0.8457880E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14406.872619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403467.72486718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29224778 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088614 eigenvalues EBANDS = -2179.15133679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.01427526 eV energy without entropy = -434.02516140 energy(sigma->0) = -434.01790397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3079354E+00 (-0.3072069E+00) number of electron 674.0000009 magnetization 69.8662148 augmentation part 188.2244115 magnetization 53.6446969 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14406.872619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99203E+01 rms(broyden)= 0.99199E+01 rms(prec ) = 0.99989E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403467.72486718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29224778 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088816 eigenvalues EBANDS = -2179.45927419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.32221064 eV energy without entropy = -434.33309880 energy(sigma->0) = -434.32584003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.4337270E+02 (-0.1109207E+02) number of electron 674.0000009 magnetization 67.4755940 augmentation part 199.8420888 magnetization 51.4290170 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.975911 electrons x Angstroem Tr[quadrupol] -14393.168899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027863 eV added-field ion interaction 11.109274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75969E+01 rms(broyden)= 0.75958E+01 rms(prec ) = 0.82957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 0.8162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73370351 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402609.50014715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56993762 PAW double counting = 52023.80082411 -50315.78679140 entropy T*S EENTRO = -0.00313466 eigenvalues EBANDS = -2919.81335869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.94951514 eV energy without entropy = -390.94638048 energy(sigma->0) = -390.94847025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.4514271E+03 (-0.4561086E+02) number of electron 674.0000008 magnetization 66.0789893 augmentation part 181.0895504 magnetization 45.9014183 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.005309 electrons x Angstroem Tr[quadrupol] -14403.338929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.435698 eV added-field ion interaction -309.659038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15137E+02 rms(broyden)= 0.15137E+02 rms(prec ) = 0.20704E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5456 0.9591 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1042.55755630 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403448.82475765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64268808 PAW double counting = 55330.60561645 -53649.39199701 entropy T*S EENTRO = -0.00239766 eigenvalues EBANDS = -2175.01277424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.37661421 eV energy without entropy = -842.37421655 energy(sigma->0) = -842.37581499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) : 0.3547349E+03 (-0.1073175E+02) number of electron 674.0000009 magnetization 62.8159610 augmentation part 194.7293123 magnetization 51.7776766 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.357688 electrons x Angstroem Tr[quadrupol] -14410.964279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053927 eV added-field ion interaction 55.963673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88954E+01 rms(broyden)= 0.88950E+01 rms(prec ) = 0.10026E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6017 1.3332 0.3227 0.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.56203830 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403274.87355259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.03367098 PAW double counting = 57091.26237974 -55432.89044503 entropy T*S EENTRO = 0.01277426 eigenvalues EBANDS = -2337.79800278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -487.64168560 eV energy without entropy = -487.65445987 energy(sigma->0) = -487.64594369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.7123152E+02 (-0.7273507E+01) number of electron 674.0000009 magnetization 59.5295292 augmentation part 200.0780381 magnetization 50.4652654 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.619751 electrons x Angstroem Tr[quadrupol] -14386.443725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011237 eV added-field ion interaction -29.244270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60227E+01 rms(broyden)= 0.60225E+01 rms(prec ) = 0.82514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 1.7691 0.6704 0.3322 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.39678524 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402535.04223434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.22451139 PAW double counting = 60213.44660586 -58589.72909420 entropy T*S EENTRO = -0.00299150 eigenvalues EBANDS = -2892.75319577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41016180 eV energy without entropy = -416.40717030 energy(sigma->0) = -416.40916463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.4921700E+02 (-0.3414305E+01) number of electron 674.0000009 magnetization 57.2497584 augmentation part 200.0776751 magnetization 41.4474707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.707764 electrons x Angstroem Tr[quadrupol] -14414.990053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.085323 eV added-field ion interaction -55.107741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29053E+01 rms(broyden)= 0.29052E+01 rms(prec ) = 0.38204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7300 1.9249 0.6437 0.6437 0.3184 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.45922846 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403190.86279163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.00991976 PAW double counting = 61270.11317602 -59643.93776902 entropy T*S EENTRO = 0.01145637 eigenvalues EBANDS = -2170.03583683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.19316536 eV energy without entropy = -367.20462173 energy(sigma->0) = -367.19698415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.9888601E+01 (-0.1550511E+01) number of electron 674.0000009 magnetization 56.0717260 augmentation part 201.1107229 magnetization 39.0804346 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.193929 electrons x Angstroem Tr[quadrupol] -14416.957188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001100 eV added-field ion interaction 7.415120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34765E+01 rms(broyden)= 0.34756E+01 rms(prec ) = 0.45944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.1705 0.6564 0.5266 0.5266 0.3004 0.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06631208 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403170.04806462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86720944 PAW double counting = 61939.38091290 -60318.87421387 entropy T*S EENTRO = -0.00225152 eigenvalues EBANDS = -2253.52112215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.08176622 eV energy without entropy = -377.07951470 energy(sigma->0) = -377.08101571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.6487013E+01 (-0.4595427E+00) number of electron 674.0000009 magnetization 54.8760819 augmentation part 201.0626381 magnetization 40.0322298 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.424716 electrons x Angstroem Tr[quadrupol] -14411.183362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005277 eV added-field ion interaction 17.506714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21148E+01 rms(broyden)= 0.21146E+01 rms(prec ) = 0.25426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.0832 0.5897 0.5897 0.5639 0.5639 0.1195 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15372957 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403064.87147357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11987617 PAW double counting = 62374.31393875 -60758.79617345 entropy T*S EENTRO = -0.01581016 eigenvalues EBANDS = -2356.54829175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.59475293 eV energy without entropy = -370.57894278 energy(sigma->0) = -370.58948288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.1487967E+01 (-0.1547050E+00) number of electron 674.0000009 magnetization 54.0349510 augmentation part 201.0065820 magnetization 38.7423307 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.510817 electrons x Angstroem Tr[quadrupol] -14408.075795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007634 eV added-field ion interaction 22.579894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15105E+01 rms(broyden)= 0.15105E+01 rms(prec ) = 0.17455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6495 2.0682 0.6774 0.6774 0.5155 0.5155 0.1195 0.3111 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.22455323 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403004.63920741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86405736 PAW double counting = 62152.56949360 -60534.07582451 entropy T*S EENTRO = -0.01351011 eigenvalues EBANDS = -2423.08579969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.10678601 eV energy without entropy = -369.09327590 energy(sigma->0) = -369.10228264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.2212742E+01 (-0.9494759E-01) number of electron 674.0000009 magnetization 50.9376606 augmentation part 200.9333193 magnetization 35.0042826 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.529869 electrons x Angstroem Tr[quadrupol] -14406.048214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008214 eV added-field ion interaction 17.098303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12245E+01 rms(broyden)= 0.12245E+01 rms(prec ) = 0.13469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.0996 1.0177 1.0177 0.5727 0.4867 0.4867 0.2976 0.1195 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.74238186 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402977.18497123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.40531966 PAW double counting = 62116.83560888 -60497.58090312 entropy T*S EENTRO = -0.00852426 eigenvalues EBANDS = -2445.57789084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.31952754 eV energy without entropy = -371.31100328 energy(sigma->0) = -371.31668612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11954 total energy-change (2. order) :-0.1016006E+02 (-0.3011087E+00) number of electron 674.0000009 magnetization 48.4715399 augmentation part 200.9162630 magnetization 33.2752796 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.497146 electrons x Angstroem Tr[quadrupol] -14401.307889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007231 eV added-field ion interaction 29.392089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15209E+01 rms(broyden)= 0.15208E+01 rms(prec ) = 0.18647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.0903 1.1569 1.1569 0.6982 0.5526 0.5526 0.4104 0.1195 0.2874 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.03715084 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402900.04742491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48708535 PAW double counting = 62246.94649970 -60628.31115618 entropy T*S EENTRO = -0.01017382 eigenvalues EBANDS = -2537.63101723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47958473 eV energy without entropy = -381.46941091 energy(sigma->0) = -381.47619345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.6132723E+01 (-0.2402850E+00) number of electron 674.0000009 magnetization 47.0186850 augmentation part 200.4319228 magnetization 31.9564024 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.329786 electrons x Angstroem Tr[quadrupol] -14402.889948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003182 eV added-field ion interaction 22.449352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14707E+01 rms(broyden)= 0.14707E+01 rms(prec ) = 0.18744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.0231 1.1495 1.1495 0.9460 0.5951 0.5951 0.1195 0.3581 0.3581 0.3043 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.09846286 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402967.92236475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.04501081 PAW double counting = 62241.04793381 -60620.57192232 entropy T*S EENTRO = -0.00770577 eigenvalues EBANDS = -2467.35117422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61230807 eV energy without entropy = -387.60460230 energy(sigma->0) = -387.60973948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.8534172E+00 (-0.1096266E+00) number of electron 674.0000009 magnetization 45.0648324 augmentation part 200.1169392 magnetization 30.0370146 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.279173 electrons x Angstroem Tr[quadrupol] -14405.237976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002280 eV added-field ion interaction 12.340418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90924E+00 rms(broyden)= 0.90922E+00 rms(prec ) = 0.11224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 1.9273 1.9273 0.9116 0.9116 0.6384 0.6384 0.4940 0.4940 0.1195 0.2938 0.2347 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99043053 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403036.88948117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.30200052 PAW double counting = 62172.57873630 -60550.58019544 entropy T*S EENTRO = -0.00740891 eigenvalues EBANDS = -2389.90925860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46572525 eV energy without entropy = -388.45831634 energy(sigma->0) = -388.46325562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.3062987E+01 (-0.8121223E-01) number of electron 674.0000009 magnetization 43.8227222 augmentation part 200.0930202 magnetization 29.6965890 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237315 electrons x Angstroem Tr[quadrupol] -14406.296787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction 12.614310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71698E+00 rms(broyden)= 0.71696E+00 rms(prec ) = 0.81773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 2.0562 2.0562 0.9923 0.6814 0.6814 0.7543 0.5028 0.5028 0.1195 0.3150 0.2889 0.2366 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.26495505 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403053.20536485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.89375310 PAW double counting = 62098.45792942 -60476.23212591 entropy T*S EENTRO = -0.00375557 eigenvalues EBANDS = -2374.75355542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.52871266 eV energy without entropy = -391.52495709 energy(sigma->0) = -391.52746081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) :-0.1743907E+01 (-0.2347056E-01) number of electron 674.0000009 magnetization 42.4524146 augmentation part 200.2010321 magnetization 28.8177029 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.264924 electrons x Angstroem Tr[quadrupol] -14405.779467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002053 eV added-field ion interaction 15.662743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67208E+00 rms(broyden)= 0.67208E+00 rms(prec ) = 0.77452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7216 2.2801 1.9126 0.7810 0.7810 0.8740 0.8740 0.5416 0.5416 0.1195 0.3407 0.3407 0.2965 0.2301 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.31298238 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403034.78364028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.37781506 PAW double counting = 62069.35142051 -60447.45836938 entropy T*S EENTRO = -0.00913372 eigenvalues EBANDS = -2396.11314593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.27261984 eV energy without entropy = -393.26348612 energy(sigma->0) = -393.26957527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.1295435E+01 (-0.1973188E-01) number of electron 674.0000009 magnetization 40.0733399 augmentation part 200.2777192 magnetization 27.0061107 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.312900 electrons x Angstroem Tr[quadrupol] -14405.422748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002864 eV added-field ion interaction 18.499140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67874E+00 rms(broyden)= 0.67874E+00 rms(prec ) = 0.77867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 2.4528 1.9031 1.0020 1.0020 0.8197 0.8197 0.5813 0.5813 0.4141 0.4141 0.1195 0.2941 0.2570 0.1884 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.14856862 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403021.77507288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40038916 PAW double counting = 62039.21814050 -60417.46181169 entropy T*S EENTRO = -0.01125925 eigenvalues EBANDS = -2412.13646077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.56805479 eV energy without entropy = -394.55679555 energy(sigma->0) = -394.56430171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.2106942E+01 (-0.4944345E-01) number of electron 674.0000009 magnetization 36.6155980 augmentation part 200.3329990 magnetization 24.4522454 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.355250 electrons x Angstroem Tr[quadrupol] -14405.285529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003692 eV added-field ion interaction 19.943052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65584E+00 rms(broyden)= 0.65583E+00 rms(prec ) = 0.74298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8042 2.5287 2.5287 1.3450 1.3450 0.7060 0.7060 0.5629 0.5629 0.6490 0.5504 0.1195 0.3375 0.2937 0.2367 0.1883 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.59165268 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403014.47902981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.91782720 PAW double counting = 61977.70007467 -60355.81337997 entropy T*S EENTRO = -0.01215544 eigenvalues EBANDS = -2421.62943783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67499699 eV energy without entropy = -396.66284155 energy(sigma->0) = -396.67094518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12602 total energy-change (2. order) :-0.3332220E+01 (-0.9521875E-01) number of electron 674.0000009 magnetization 32.6897236 augmentation part 200.2783533 magnetization 21.7470830 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.273933 electrons x Angstroem Tr[quadrupol] -14406.190592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002195 eV added-field ion interaction 15.378063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59797E+00 rms(broyden)= 0.59797E+00 rms(prec ) = 0.67134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 3.6359 2.4273 1.4919 1.4919 0.7447 0.7447 0.7284 0.5577 0.5577 0.5020 0.4580 0.1195 0.3160 0.2935 0.2365 0.1885 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02816043 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403032.68184777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.51789725 PAW double counting = 61873.90609779 -60251.19270274 entropy T*S EENTRO = -0.01367698 eigenvalues EBANDS = -2400.62059613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.00721664 eV energy without entropy = -399.99353966 energy(sigma->0) = -400.00265765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12996 total energy-change (2. order) :-0.3604227E+01 (-0.1100614E+00) number of electron 674.0000009 magnetization 27.9759371 augmentation part 200.1458913 magnetization 18.4368401 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.151651 electrons x Angstroem Tr[quadrupol] -14407.770177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000673 eV added-field ion interaction 7.608457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50050E+00 rms(broyden)= 0.50049E+00 rms(prec ) = 0.53411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 4.7120 2.3747 1.6084 1.6084 0.7681 0.7681 0.6691 0.6691 0.5623 0.5623 0.4388 0.1195 0.3531 0.2928 0.2757 0.2342 0.1885 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.26007703 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403062.99568748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80836067 PAW double counting = 61777.71325018 -60154.17469485 entropy T*S EENTRO = -0.01393324 eigenvalues EBANDS = -2364.25826771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.61144389 eV energy without entropy = -403.59751065 energy(sigma->0) = -403.60679947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13092 total energy-change (2. order) :-0.3641992E+01 (-0.1180564E+00) number of electron 674.0000009 magnetization 24.8768313 augmentation part 200.0034605 magnetization 17.1653658 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.017605 electrons x Angstroem Tr[quadrupol] -14409.775995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.725655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45387E+00 rms(broyden)= 0.45386E+00 rms(prec ) = 0.47003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 5.4219 2.4122 1.6717 1.6717 0.7786 0.7786 0.6658 0.6658 0.5679 0.5679 0.4300 0.4300 0.1195 0.3222 0.2951 0.1885 0.2418 0.2331 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92662838 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403095.52159653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91579868 PAW double counting = 61710.36760554 -60086.42926585 entropy T*S EENTRO = -0.02390388 eigenvalues EBANDS = -2324.53815343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25343558 eV energy without entropy = -407.22953169 energy(sigma->0) = -407.24546762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) :-0.1959385E+01 (-0.4236090E-01) number of electron 674.0000009 magnetization 22.7768345 augmentation part 199.9537885 magnetization 16.4780111 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.157349 electrons x Angstroem Tr[quadrupol] -14411.207412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000724 eV added-field ion interaction -5.077483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47333E+00 rms(broyden)= 0.47332E+00 rms(prec ) = 0.48869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 5.6652 2.4461 1.6897 1.6897 0.7835 0.7835 0.5721 0.5721 0.6463 0.6463 0.4373 0.4373 0.1195 0.3301 0.2960 0.2582 0.2353 0.1885 0.2039 0.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57408545 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403113.01307510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28251891 PAW double counting = 61665.22439610 -60041.12683930 entropy T*S EENTRO = -0.02887962 eigenvalues EBANDS = -2303.17447805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21282010 eV energy without entropy = -409.18394048 energy(sigma->0) = -409.20319356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.7964766E+00 (-0.1616067E-01) number of electron 674.0000009 magnetization 22.5478281 augmentation part 199.9365401 magnetization 17.2480925 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.254106 electrons x Angstroem Tr[quadrupol] -14412.235375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001889 eV added-field ion interaction -5.925257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46897E+00 rms(broyden)= 0.46897E+00 rms(prec ) = 0.47837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 5.5483 2.4241 1.6763 1.6763 0.7820 0.7820 0.5709 0.5709 0.6461 0.6461 0.4925 0.4925 0.3016 0.1195 0.3349 0.2950 0.2651 0.2356 0.1885 0.2038 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72514687 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403124.36779597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63634141 PAW double counting = 61626.78029464 -60002.51316858 entropy T*S EENTRO = -0.03018370 eigenvalues EBANDS = -2291.28938292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00929673 eV energy without entropy = -409.97911303 energy(sigma->0) = -409.99923550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.7988019E-01 (-0.1279822E-02) number of electron 674.0000009 magnetization 24.6081549 augmentation part 199.9346296 magnetization 19.4299019 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.263209 electrons x Angstroem Tr[quadrupol] -14412.406720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002027 eV added-field ion interaction -4.566884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46908E+00 rms(broyden)= 0.46908E+00 rms(prec ) = 0.47817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 5.4563 2.3885 1.6528 1.6528 1.2041 0.7850 0.7850 0.5683 0.5683 0.6224 0.6224 0.5948 0.5948 0.1195 0.3545 0.2998 0.2919 0.2430 0.2340 0.1885 0.2034 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08338170 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403125.63556429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56767539 PAW double counting = 61623.02279198 -59998.74104148 entropy T*S EENTRO = -0.03015712 eigenvalues EBANDS = -2291.40571463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08917693 eV energy without entropy = -410.05901981 energy(sigma->0) = -410.07912455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) : 0.4285073E+00 (-0.5963612E-02) number of electron 674.0000009 magnetization 27.9024811 augmentation part 199.9719840 magnetization 21.4068519 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.212636 electrons x Angstroem Tr[quadrupol] -14411.557669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction -3.054965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42400E+00 rms(broyden)= 0.42400E+00 rms(prec ) = 0.43710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 5.6931 3.3117 2.2055 1.6361 1.6361 0.7694 0.7694 0.8558 0.8558 0.5615 0.5615 0.6441 0.6441 0.4479 0.1195 0.3571 0.2968 0.2968 0.2514 0.2345 0.1885 0.2036 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59600487 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403115.50487091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00568844 PAW double counting = 61646.81271132 -60022.65229587 entropy T*S EENTRO = -0.02837638 eigenvalues EBANDS = -2302.93898263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66066963 eV energy without entropy = -409.63229325 energy(sigma->0) = -409.65121084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13966 total energy-change (2. order) :-0.6549598E-01 (-0.1656893E-01) number of electron 674.0000009 magnetization 30.4650528 augmentation part 200.0268989 magnetization 22.0161727 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.158764 electrons x Angstroem Tr[quadrupol] -14410.789780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -2.754679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45094E+00 rms(broyden)= 0.45093E+00 rms(prec ) = 0.46270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 5.8400 4.5871 2.2061 1.6164 1.6164 0.9623 0.9623 0.7561 0.7561 0.5607 0.5607 0.6318 0.6318 0.4888 0.1195 0.3480 0.2907 0.2955 0.2955 0.2533 0.2347 0.1885 0.2035 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89687634 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403106.92676213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17101243 PAW double counting = 61704.83911876 -60081.30633688 entropy T*S EENTRO = -0.01419656 eigenvalues EBANDS = -2311.43532910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72616561 eV energy without entropy = -409.71196906 energy(sigma->0) = -409.72143343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13342 total energy-change (2. order) :-0.2123496E+00 (-0.1073775E-01) number of electron 674.0000009 magnetization 33.2770762 augmentation part 200.0536385 magnetization 23.8075063 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.124157 electrons x Angstroem Tr[quadrupol] -14410.357711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -2.524655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51553E+00 rms(broyden)= 0.51552E+00 rms(prec ) = 0.53185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 5.9359 5.6811 2.2606 1.5845 1.5845 1.0267 1.0267 0.7490 0.7490 0.5616 0.5616 0.6245 0.6245 0.4975 0.1195 0.3361 0.3361 0.3296 0.2923 0.2561 0.2345 0.2035 0.1885 0.1657 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12718666 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403101.26907524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23833828 PAW double counting = 61721.26443632 -60097.90253298 entropy T*S EENTRO = -0.01017741 eigenvalues EBANDS = -2317.43614236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93851521 eV energy without entropy = -409.92833781 energy(sigma->0) = -409.93512274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11717 total energy-change (2. order) : 0.2878582E+00 (-0.5322293E-02) number of electron 674.0000009 magnetization 26.4056873 augmentation part 200.0619793 magnetization 16.2947728 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.066896 electrons x Angstroem Tr[quadrupol] -14409.450305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -1.360293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61928E+00 rms(broyden)= 0.61928E+00 rms(prec ) = 0.63580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 6.6825 3.0257 2.1851 1.6900 1.6900 0.7906 0.9993 0.9993 0.7579 0.7579 0.5624 0.5624 0.5908 0.5908 0.5922 0.1195 0.3771 0.3771 0.3142 0.2933 0.2544 0.2346 0.1885 0.2035 0.2065 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29186870 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403089.81093317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73820495 PAW double counting = 61735.06983494 -60111.72832426 entropy T*S EENTRO = -0.00546602 eigenvalues EBANDS = -2330.25529366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65065700 eV energy without entropy = -409.64519098 energy(sigma->0) = -409.64883500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14391 total energy-change (2. order) :-0.1010928E+01 (-0.3074998E-01) number of electron 674.0000009 magnetization 17.7217096 augmentation part 200.0375565 magnetization 9.5320420 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.255911 electrons x Angstroem Tr[quadrupol] -14412.342278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001916 eV added-field ion interaction -3.676698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48744E+00 rms(broyden)= 0.48743E+00 rms(prec ) = 0.51496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 9.9931 1.9215 1.9215 2.1369 1.8210 1.8210 1.1270 1.1270 0.7644 0.7644 0.5656 0.5656 0.6433 0.6433 0.5625 0.4297 0.4027 0.1195 0.3237 0.2931 0.2833 0.2509 0.2346 0.1885 0.2036 0.1948 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97367833 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403123.89881876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42512441 PAW double counting = 61684.46498754 -60060.99295713 entropy T*S EENTRO = -0.01382012 eigenvalues EBANDS = -2293.66923090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66158511 eV energy without entropy = -410.64776499 energy(sigma->0) = -410.65697840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15443 total energy-change (2. order) :-0.9349882E+00 (-0.6080623E-01) number of electron 674.0000009 magnetization 13.4261807 augmentation part 199.9721247 magnetization 9.0729841 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.518975 electrons x Angstroem Tr[quadrupol] -14415.521887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007880 eV added-field ion interaction -29.134226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57868E+00 rms(broyden)= 0.57866E+00 rms(prec ) = 0.62024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 12.9707 2.0555 2.0555 1.9861 1.9320 1.9320 1.1976 1.1976 0.7685 0.7685 0.5664 0.5664 0.6211 0.6211 0.5246 0.5246 0.4860 0.1195 0.3645 0.3102 0.2967 0.2783 0.2500 0.2344 0.2035 0.1885 0.1652 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.51018692 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403168.17257632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38359618 PAW double counting = 61607.17541474 -59983.52829679 entropy T*S EENTRO = -0.02439457 eigenvalues EBANDS = -2223.98995499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59657333 eV energy without entropy = -411.57217876 energy(sigma->0) = -411.58844180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13184 total energy-change (2. order) :-0.8150618E+00 (-0.1263367E-01) number of electron 674.0000009 magnetization 13.3090810 augmentation part 199.4624789 magnetization 10.6464690 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.648730 electrons x Angstroem Tr[quadrupol] -14417.225621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012312 eV added-field ion interaction -24.804971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75365E+00 rms(broyden)= 0.75240E+00 rms(prec ) = 0.82241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 13.0666 2.0579 2.0579 2.0056 1.9326 1.9326 1.1966 1.1966 0.7684 0.7684 0.5665 0.5665 0.6162 0.6162 0.5269 0.5269 0.4906 0.1195 0.3638 0.3106 0.2966 0.2786 0.2499 0.2344 0.2035 0.1885 0.1928 0.1652 0.0218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.83500937 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403178.79158315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43401542 PAW double counting = 61594.39559661 -59970.97982075 entropy T*S EENTRO = -0.01887312 eigenvalues EBANDS = -2217.33543107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41163517 eV energy without entropy = -412.39276205 energy(sigma->0) = -412.40534413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) :-0.1328450E+00 (-0.1119290E-02) number of electron 674.0000009 magnetization 7.0536481 augmentation part 199.9431161 magnetization 4.6392382 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.594679 electrons x Angstroem Tr[quadrupol] -14416.342062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010346 eV added-field ion interaction -38.707046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54875E+00 rms(broyden)= 0.54764E+00 rms(prec ) = 0.56010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 16.1431 1.9594 1.9594 2.0790 2.0790 2.0024 1.2014 1.2014 0.7733 0.7733 0.5642 0.5642 0.5866 0.5866 0.5816 0.5816 0.5231 0.1195 0.3529 0.3284 0.3139 0.2922 0.2664 0.2530 0.2347 0.2035 0.1885 0.1922 0.1652 0.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.93490073 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403173.53121057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25663116 PAW double counting = 61591.25744360 -59967.86002801 entropy T*S EENTRO = -0.00547401 eigenvalues EBANDS = -2208.64619455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54448013 eV energy without entropy = -412.53900613 energy(sigma->0) = -412.54265547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14470 total energy-change (2. order) :-0.6364235E+00 (-0.1301920E-01) number of electron 674.0000009 magnetization 6.7072207 augmentation part 199.1726150 magnetization 6.0561408 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.728139 electrons x Angstroem Tr[quadrupol] -14417.649131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015511 eV added-field ion interaction -56.083801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88034E+00 rms(broyden)= 0.87817E+00 rms(prec ) = 0.10184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2005 16.1851 1.9438 1.9438 2.0976 2.0976 2.0172 1.1928 1.1928 0.7731 0.7731 0.5633 0.5633 0.5990 0.5990 0.5760 0.5760 0.5247 0.1195 0.3575 0.3244 0.3111 0.2916 0.2641 0.2530 0.2347 0.2035 0.1885 0.1922 0.1652 0.0532 0.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.55298092 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403190.87721696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63067900 PAW double counting = 61554.31957496 -59931.00260483 entropy T*S EENTRO = 0.01838486 eigenvalues EBANDS = -2173.87215307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18090361 eV energy without entropy = -413.19928846 energy(sigma->0) = -413.18703189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) : 0.4415685E+00 (-0.7064911E-03) number of electron 674.0000009 magnetization 6.1789627 augmentation part 199.3069166 magnetization 5.8681647 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.722667 electrons x Angstroem Tr[quadrupol] -14417.530708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015279 eV added-field ion interaction -57.818489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76016E+00 rms(broyden)= 0.76008E+00 rms(prec ) = 0.87447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 16.3649 1.9375 1.9375 2.1042 2.1042 2.0135 1.1893 1.1893 0.7737 0.7737 0.5632 0.5632 0.5941 0.5941 0.5740 0.5740 0.5295 0.1030 0.1195 0.3519 0.3318 0.3142 0.2915 0.2657 0.2539 0.2348 0.2035 0.1885 0.1922 0.1652 0.0340 0.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.81852522 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403188.70391326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97689518 PAW double counting = 61554.06696331 -59930.80657569 entropy T*S EENTRO = 0.01288212 eigenvalues EBANDS = -2174.15356354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73933515 eV energy without entropy = -412.75221728 energy(sigma->0) = -412.74362919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.7477896E-01 (-0.5450260E-03) number of electron 674.0000009 magnetization 5.9582109 augmentation part 199.2284286 magnetization 5.3929512 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.728263 electrons x Angstroem Tr[quadrupol] -14417.541033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015516 eV added-field ion interaction -60.439060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81629E+00 rms(broyden)= 0.81618E+00 rms(prec ) = 0.94970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 16.3678 1.9465 1.9465 2.1025 2.1025 2.0076 1.1892 1.1892 0.7735 0.7735 0.5655 0.5655 0.5850 0.5850 0.5692 0.5692 0.5302 0.1199 0.3554 0.1195 0.3192 0.3140 0.2906 0.2572 0.2572 0.2348 0.2035 0.1885 0.1921 0.1652 0.1609 0.1609 0.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.19771615 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403189.11610056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89724086 PAW double counting = 61552.26815549 -59929.04010520 entropy T*S EENTRO = 0.02050305 eigenvalues EBANDS = -2171.09097541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81411411 eV energy without entropy = -412.83461716 energy(sigma->0) = -412.82094846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.8657186E-01 (-0.1573437E-03) number of electron 674.0000009 magnetization 4.7402837 augmentation part 199.3058228 magnetization 4.0799528 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.725960 electrons x Angstroem Tr[quadrupol] -14417.500998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015418 eV added-field ion interaction -60.247953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74850E+00 rms(broyden)= 0.74846E+00 rms(prec ) = 0.86820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 17.3046 2.0305 2.0305 2.1478 2.1478 1.9899 1.1962 1.1962 0.7141 0.7141 0.7661 0.7661 0.5661 0.5661 0.6197 0.6197 0.5628 0.5314 0.5314 0.1234 0.3605 0.1195 0.3166 0.3032 0.2909 0.2567 0.2521 0.2346 0.0349 0.2035 0.1652 0.1885 0.1921 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.38892180 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403186.70899772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93858295 PAW double counting = 61554.23602245 -59931.07065710 entropy T*S EENTRO = 0.01795271 eigenvalues EBANDS = -2173.57881886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72754225 eV energy without entropy = -412.74549497 energy(sigma->0) = -412.73352649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14161 total energy-change (2. order) :-0.1345191E+00 (-0.1477114E-02) number of electron 674.0000009 magnetization 3.9538155 augmentation part 199.7464027 magnetization 3.0121497 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.712973 electrons x Angstroem Tr[quadrupol] -14417.444924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014871 eV added-field ion interaction -59.170155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38573E+00 rms(broyden)= 0.38386E+00 rms(prec ) = 0.42720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 18.2193 2.2537 2.2537 2.0687 2.0687 1.8387 1.2030 1.2030 0.9511 0.9511 0.7643 0.7643 0.5640 0.5640 0.6116 0.6116 0.5862 0.5862 0.5394 0.1228 0.3863 0.3863 0.1195 0.3149 0.2942 0.2841 0.0349 0.2524 0.2344 0.2423 0.2035 0.1885 0.1920 0.1652 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.46726653 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403175.50756797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66826082 PAW double counting = 61557.59446038 -59934.63307901 entropy T*S EENTRO = 0.00666714 eigenvalues EBANDS = -2185.50752076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86206136 eV energy without entropy = -412.86872850 energy(sigma->0) = -412.86428374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13797 total energy-change (2. order) :-0.4368210E+00 (-0.1296167E-02) number of electron 674.0000009 magnetization 3.4315504 augmentation part 199.8001483 magnetization 3.0931624 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.702882 electrons x Angstroem Tr[quadrupol] -14417.358879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014454 eV added-field ion interaction -56.235585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31011E+00 rms(broyden)= 0.30942E+00 rms(prec ) = 0.35001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 19.6731 2.4674 2.4674 1.9469 1.9469 1.5529 1.2674 1.2674 1.1829 1.1829 0.7641 0.7641 0.6683 0.6683 0.5621 0.5621 0.6312 0.6312 0.6046 0.4484 0.1230 0.3861 0.1195 0.3293 0.3067 0.3033 0.2868 0.0349 0.2506 0.2474 0.2346 0.2035 0.1885 0.1920 0.1652 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.40225380 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403164.58539108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13866857 PAW double counting = 61575.68084474 -59953.05874130 entropy T*S EENTRO = 0.00184614 eigenvalues EBANDS = -2198.92781469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29888231 eV energy without entropy = -413.30072845 energy(sigma->0) = -413.29949769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14746 total energy-change (2. order) :-0.2813644E+00 (-0.1786112E-02) number of electron 674.0000009 magnetization 2.7151611 augmentation part 200.0631969 magnetization 2.2208264 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.674831 electrons x Angstroem Tr[quadrupol] -14416.633630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013323 eV added-field ion interaction -51.977816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15981E+00 rms(broyden)= 0.15833E+00 rms(prec ) = 0.17040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 21.0062 2.4761 2.4761 1.6339 1.6339 1.6155 1.6155 1.5994 1.1446 1.1446 0.7812 0.7812 0.7311 0.7311 0.6605 0.5625 0.5625 0.5724 0.5724 0.4463 0.4463 0.1230 0.1195 0.3468 0.3202 0.3202 0.2937 0.0349 0.2756 0.2517 0.2345 0.2389 0.2035 0.1885 0.1920 0.1652 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.66115331 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403136.63339661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66527234 PAW double counting = 61608.58343166 -59986.56885884 entropy T*S EENTRO = 0.00731229 eigenvalues EBANDS = -2230.34461238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58024672 eV energy without entropy = -413.58755901 energy(sigma->0) = -413.58268415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13447 total energy-change (2. order) :-0.3244746E+00 (-0.9542742E-03) number of electron 674.0000009 magnetization 1.9481086 augmentation part 200.0642199 magnetization 1.5991561 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.674856 electrons x Angstroem Tr[quadrupol] -14416.590717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013324 eV added-field ion interaction -49.966245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14556E+00 rms(broyden)= 0.14552E+00 rms(prec ) = 0.16423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 21.9007 2.4607 2.4607 1.8789 1.8789 1.6071 1.6071 1.5315 1.0323 1.0323 0.8876 0.8876 0.7458 0.7458 0.5641 0.5641 0.6365 0.5758 0.5758 0.5006 0.5006 0.1230 0.1195 0.3557 0.3557 0.0349 0.3140 0.2948 0.2821 0.2514 0.2345 0.2416 0.2035 0.1652 0.1885 0.1913 0.1905 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.67272352 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403126.77634409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29361505 PAW double counting = 61601.92772615 -59979.96005319 entropy T*S EENTRO = 0.00268320 eigenvalues EBANDS = -2242.11452346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90472130 eV energy without entropy = -413.90740450 energy(sigma->0) = -413.90561570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.1028148E+00 (-0.4542809E-03) number of electron 674.0000009 magnetization 1.3474973 augmentation part 200.0658235 magnetization 1.1558726 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.668416 electrons x Angstroem Tr[quadrupol] -14416.598839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013071 eV added-field ion interaction -47.495137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13465E+00 rms(broyden)= 0.13465E+00 rms(prec ) = 0.16105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 22.3418 2.6847 2.6847 1.8872 1.8872 1.6227 1.6227 1.3897 1.0141 1.0141 0.9510 0.9510 0.7518 0.7518 0.5644 0.5644 0.6097 0.6097 0.5754 0.5754 0.4843 0.1230 0.3760 0.3760 0.1195 0.0349 0.3133 0.2916 0.2808 0.2808 0.2491 0.2491 0.2346 0.2035 0.1885 0.1921 0.1652 0.1757 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.14408476 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403119.82253167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14541007 PAW double counting = 61596.00862615 -59974.05359907 entropy T*S EENTRO = -0.00001646 eigenvalues EBANDS = -2251.47896137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00753607 eV energy without entropy = -414.00751962 energy(sigma->0) = -414.00753059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11522 total energy-change (2. order) :-0.3942442E-01 (-0.3432586E-03) number of electron 674.0000009 magnetization 0.0773628 augmentation part 200.0711846 magnetization 0.0147333 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.647755 electrons x Angstroem Tr[quadrupol] -14416.399170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012275 eV added-field ion interaction -44.094339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10938E+00 rms(broyden)= 0.10938E+00 rms(prec ) = 0.13464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 23.3609 3.0350 3.0350 1.6905 1.6905 1.7197 1.7197 1.4731 1.0066 1.0066 1.0180 1.0180 0.7635 0.7635 0.6938 0.6938 0.5630 0.5630 0.6155 0.5544 0.5544 0.1230 0.4104 0.4104 0.1195 0.0349 0.3244 0.3154 0.3144 0.2926 0.2749 0.2509 0.2345 0.2406 0.2035 0.1885 0.1920 0.1652 0.1747 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.54567880 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403109.39396025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03417333 PAW double counting = 61599.18114406 -59977.32265066 entropy T*S EENTRO = -0.00116248 eigenvalues EBANDS = -2265.13963481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04696049 eV energy without entropy = -414.04579801 energy(sigma->0) = -414.04657300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13679 total energy-change (2. order) :-0.1162353E+00 (-0.1273314E-02) number of electron 674.0000009 magnetization -0.2422533 augmentation part 200.0885013 magnetization -0.0390032 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.600469 electrons x Angstroem Tr[quadrupol] -14415.694772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010548 eV added-field ion interaction -37.292295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92640E-01 rms(broyden)= 0.92638E-01 rms(prec ) = 0.11003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 23.5802 3.1524 3.1524 1.7039 1.7039 1.6858 1.6858 1.4549 1.0291 1.0291 1.0784 1.0784 0.7692 0.7692 0.7746 0.7746 0.5628 0.5628 0.5810 0.5548 0.5548 0.4778 0.4778 0.1230 0.1195 0.3696 0.3451 0.0349 0.3106 0.2965 0.2847 0.2663 0.2508 0.2345 0.2419 0.2035 0.1885 0.1920 0.1652 0.1746 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.34944915 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403081.67302770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76596711 PAW double counting = 61601.80318051 -59980.07857557 entropy T*S EENTRO = -0.00064061 eigenvalues EBANDS = -2299.37900016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16319575 eV energy without entropy = -414.16255514 energy(sigma->0) = -414.16298221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12521 total energy-change (2. order) :-0.1752056E+00 (-0.6069107E-03) number of electron 674.0000009 magnetization -0.0111938 augmentation part 200.1036578 magnetization 0.2516585 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.545747 electrons x Angstroem Tr[quadrupol] -14414.766850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008713 eV added-field ion interaction -32.265493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79032E-01 rms(broyden)= 0.79031E-01 rms(prec ) = 0.90173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 23.6279 3.2955 3.2955 1.7011 1.7011 1.6467 1.6467 1.6786 1.6786 1.0302 1.0302 0.8857 0.8857 0.7648 0.7648 0.8582 0.5631 0.5631 0.6083 0.6083 0.5747 0.5747 0.1230 0.4528 0.3949 0.1195 0.3535 0.0349 0.3159 0.2994 0.2994 0.2891 0.2663 0.2509 0.2345 0.2409 0.2035 0.1885 0.1920 0.1652 0.1746 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.37808624 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403056.81402946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48631600 PAW double counting = 61606.96327080 -59985.31469636 entropy T*S EENTRO = -0.00022797 eigenvalues EBANDS = -2329.08657216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33840139 eV energy without entropy = -414.33817342 energy(sigma->0) = -414.33832540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13240 total energy-change (2. order) :-0.1629332E+00 (-0.1126518E-02) number of electron 674.0000009 magnetization 0.2338685 augmentation part 200.1246215 magnetization 0.4190424 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.458867 electrons x Angstroem Tr[quadrupol] -14413.206897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006160 eV added-field ion interaction -24.390799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56697E-01 rms(broyden)= 0.56695E-01 rms(prec ) = 0.58708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 23.6437 3.3285 3.3285 2.1453 1.6999 1.6999 1.7091 1.7091 1.4094 1.0183 1.0183 0.9518 0.9518 0.7633 0.7633 0.7415 0.6558 0.6558 0.5632 0.5632 0.6053 0.5136 0.5136 0.4503 0.1230 0.3844 0.1195 0.0349 0.3341 0.3038 0.3038 0.2836 0.2733 0.2733 0.2510 0.2345 0.2407 0.2035 0.1885 0.1920 0.1652 0.1746 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.25533302 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403020.22179749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20392771 PAW double counting = 61614.21378609 -59992.60618491 entropy T*S EENTRO = -0.00126855 eigenvalues EBANDS = -2373.39458200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50133461 eV energy without entropy = -414.50006606 energy(sigma->0) = -414.50091176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.1902408E-01 (-0.2885389E-03) number of electron 674.0000009 magnetization 0.6004969 augmentation part 200.1294834 magnetization 0.7021870 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.422171 electrons x Angstroem Tr[quadrupol] -14412.901131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005214 eV added-field ion interaction -13.623001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49061E-01 rms(broyden)= 0.49060E-01 rms(prec ) = 0.50880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 23.4814 3.5314 3.5314 2.4687 1.6997 1.6997 1.7915 1.7915 1.2578 1.0119 1.0119 1.0801 1.0801 0.7645 0.7645 0.7710 0.7710 0.5631 0.5631 0.6725 0.6251 0.5574 0.5574 0.4588 0.1230 0.3918 0.1195 0.3651 0.0349 0.3195 0.3195 0.3039 0.2937 0.2791 0.2518 0.2491 0.2345 0.2415 0.2035 0.1885 0.1920 0.1652 0.1746 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.02407696 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -403005.42935628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15343965 PAW double counting = 61613.89391649 -59992.24630251 entropy T*S EENTRO = -0.00187886 eigenvalues EBANDS = -2398.96370564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52035868 eV energy without entropy = -414.51847982 energy(sigma->0) = -414.51973240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12248 total energy-change (2. order) : 0.1667398E-02 (-0.5576171E-03) number of electron 674.0000009 magnetization 0.5684609 augmentation part 200.1334707 magnetization 0.5350103 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.368233 electrons x Angstroem Tr[quadrupol] -14411.782121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003967 eV added-field ion interaction -9.685150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56880E-01 rms(broyden)= 0.56879E-01 rms(prec ) = 0.66038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 23.2779 4.1278 3.1804 1.9166 1.9166 1.6019 1.6019 1.1988 1.1988 0.9683 0.9683 0.9223 0.8396 0.8396 0.1229 0.6728 0.6728 0.5984 0.5984 0.5007 0.5007 0.4913 0.0395 0.1177 0.3748 0.3480 0.3274 0.3105 0.1656 0.1666 0.1747 0.1884 0.1923 0.2036 0.2801 0.2749 0.2335 0.2430 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96317534 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402983.04746319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11481171 PAW double counting = 61616.35867774 -59994.68739884 entropy T*S EENTRO = -0.00247655 eigenvalues EBANDS = -2425.26746900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51869129 eV energy without entropy = -414.51621473 energy(sigma->0) = -414.51786577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.7320932E-01 (-0.3589758E-03) number of electron 674.0000009 magnetization 0.5783009 augmentation part 200.1208410 magnetization 0.4970129 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.378182 electrons x Angstroem Tr[quadrupol] -14411.634977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004184 eV added-field ion interaction -9.946821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35422E-01 rms(broyden)= 0.35421E-01 rms(prec ) = 0.40028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 23.0452 5.6626 3.0300 1.9685 1.9685 1.6051 1.6051 1.3951 1.3951 0.9675 0.9675 0.8394 0.8394 0.8122 0.1229 0.6845 0.6845 0.5903 0.5903 0.5517 0.5517 0.4823 0.4823 0.0403 0.1151 0.3683 0.3491 0.3125 0.3059 0.2881 0.2771 0.1656 0.1747 0.1666 0.1884 0.1922 0.2036 0.2335 0.2506 0.2433 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70128777 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402983.46910055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08355440 PAW double counting = 61611.50475791 -59989.71962126 entropy T*S EENTRO = -0.00212579 eigenvalues EBANDS = -2424.74010460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59190061 eV energy without entropy = -414.58977481 energy(sigma->0) = -414.59119201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.9130346E-01 (-0.3378479E-03) number of electron 674.0000009 magnetization 0.4495246 augmentation part 200.1200957 magnetization 0.3457949 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.355619 electrons x Angstroem Tr[quadrupol] -14411.040586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003700 eV added-field ion interaction -9.353372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27650E-01 rms(broyden)= 0.27649E-01 rms(prec ) = 0.28913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 23.1559 6.3494 2.9145 2.0114 2.0114 1.6102 1.6102 1.5439 1.5439 0.9575 0.9575 0.8639 0.8639 0.7801 0.7801 0.1229 0.7108 0.5878 0.5878 0.5900 0.5900 0.5022 0.5022 0.0402 0.1190 0.3855 0.3672 0.3344 0.3094 0.3094 0.1747 0.1656 0.1666 0.1922 0.1885 0.2036 0.2797 0.2784 0.2336 0.2503 0.2430 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29522080 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402972.32260879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97595565 PAW double counting = 61615.05252300 -59993.27549870 entropy T*S EENTRO = -0.00179595 eigenvalues EBANDS = -2436.45645159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68320407 eV energy without entropy = -414.68140812 energy(sigma->0) = -414.68260542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.6151780E-01 (-0.1984295E-03) number of electron 674.0000009 magnetization 0.2702571 augmentation part 200.1208682 magnetization 0.1882226 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.354800 electrons x Angstroem Tr[quadrupol] -14410.826627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003683 eV added-field ion interaction -9.331823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25962E-01 rms(broyden)= 0.25962E-01 rms(prec ) = 0.27502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 23.2730 7.2009 2.7245 1.6086 1.6086 1.8760 1.8760 1.7274 1.7274 0.9549 0.9549 1.0460 1.0460 0.8302 0.8302 0.1228 0.7127 0.6132 0.6132 0.5969 0.5647 0.5647 0.5176 0.5176 0.0395 0.1189 0.3764 0.3511 0.3335 0.1656 0.1665 0.1746 0.1884 0.1922 0.2035 0.3091 0.3018 0.2789 0.2789 0.2337 0.2502 0.2430 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.31678635 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.51573732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91028866 PAW double counting = 61618.02010718 -59996.26458028 entropy T*S EENTRO = -0.00180192 eigenvalues EBANDS = -2440.25923605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74472187 eV energy without entropy = -414.74291995 energy(sigma->0) = -414.74412123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.4362452E-01 (-0.1665755E-03) number of electron 674.0000009 magnetization 0.0804717 augmentation part 200.1231159 magnetization 0.0288152 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.359611 electrons x Angstroem Tr[quadrupol] -14409.859793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003783 eV added-field ion interaction -25.552596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27500E-01 rms(broyden)= 0.27500E-01 rms(prec ) = 0.29483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 23.3648 8.3452 2.5511 2.5511 1.6113 1.6113 1.8926 1.8926 1.3923 1.3923 0.9527 0.9527 0.8399 0.8399 0.8862 0.1227 0.6943 0.6943 0.6278 0.6278 0.5766 0.5766 0.5257 0.5257 0.0395 0.1189 0.3861 0.3527 0.3527 0.1656 0.1665 0.1746 0.1884 0.1922 0.2035 0.3118 0.3118 0.2906 0.2788 0.2788 0.2336 0.2502 0.2430 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.09591284 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402966.31244803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86542292 PAW double counting = 61620.11785270 -59998.38570568 entropy T*S EENTRO = -0.00185939 eigenvalues EBANDS = -2426.21697326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78834639 eV energy without entropy = -414.78648700 energy(sigma->0) = -414.78772660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11652 total energy-change (2. order) :-0.5084668E-01 (-0.1581312E-03) number of electron 674.0000009 magnetization -0.0387198 augmentation part 200.1255642 magnetization -0.0616820 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.365950 electrons x Angstroem Tr[quadrupol] -14409.324318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003918 eV added-field ion interaction -33.646091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29635E-01 rms(broyden)= 0.29635E-01 rms(prec ) = 0.31626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 12.3538 5.3185 2.3991 2.3991 1.7394 1.7394 1.6286 1.1843 1.1843 0.9206 0.9206 0.8475 0.8475 0.7505 0.7505 0.1223 0.5633 0.5633 0.5822 0.0308 0.4783 0.4783 0.4868 0.3711 0.3627 0.1506 0.3361 0.1670 0.1670 0.1746 0.3059 0.3059 0.1930 0.2038 0.2268 0.2772 0.2667 0.2522 0.2460 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.00228365 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402964.09279984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81557227 PAW double counting = 61621.30559335 -59999.58642545 entropy T*S EENTRO = -0.00187078 eigenvalues EBANDS = -2420.33099780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83919307 eV energy without entropy = -414.83732230 energy(sigma->0) = -414.83856948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2913463E-01 (-0.5474922E-04) number of electron 674.0000009 magnetization -0.0633697 augmentation part 200.1259786 magnetization -0.0641688 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.372871 electrons x Angstroem Tr[quadrupol] -14409.163537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004067 eV added-field ion interaction -37.619953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32888E-01 rms(broyden)= 0.32888E-01 rms(prec ) = 0.33791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 12.7805 5.6913 2.3619 2.3619 1.7365 1.7365 1.9820 1.1659 1.1659 0.9273 0.9273 0.8615 0.8615 0.7968 0.7968 0.1228 0.6705 0.5657 0.5657 0.0308 0.5087 0.4618 0.4618 0.4018 0.3737 0.3409 0.3397 0.1492 0.1667 0.1667 0.1746 0.1930 0.2037 0.3047 0.3005 0.2266 0.2770 0.2602 0.2522 0.2461 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.02827164 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402965.16215919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79544616 PAW double counting = 61620.96124107 -59999.23899308 entropy T*S EENTRO = -0.00179128 eigenvalues EBANDS = -2415.29979454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86832771 eV energy without entropy = -414.86653642 energy(sigma->0) = -414.86773061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.2986056E-01 (-0.5045431E-04) number of electron 674.0000009 magnetization -0.1286909 augmentation part 200.1243453 magnetization -0.1255935 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.375708 electrons x Angstroem Tr[quadrupol] -14409.101206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004130 eV added-field ion interaction -39.027123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37058E-01 rms(broyden)= 0.37058E-01 rms(prec ) = 0.37567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 13.3411 6.0828 2.4708 2.3371 2.3371 1.7362 1.7362 1.1709 1.1709 0.9223 0.9223 1.0568 0.8201 0.8201 0.7688 0.7688 0.1216 0.5703 0.5703 0.5977 0.5077 0.5077 0.0324 0.4488 0.3832 0.1222 0.3499 0.3499 0.1659 0.1659 0.1743 0.1923 0.2037 0.2244 0.3134 0.3026 0.2930 0.2756 0.2531 0.2434 0.2443 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.62104038 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402965.75790890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77411197 PAW double counting = 61621.11411313 -59999.38713150 entropy T*S EENTRO = -0.00180885 eigenvalues EBANDS = -2413.31005601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89818826 eV energy without entropy = -414.89637941 energy(sigma->0) = -414.89758531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.1816317E-01 (-0.3846616E-04) number of electron 674.0000009 magnetization -0.2021880 augmentation part 200.1236724 magnetization -0.1876680 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.382859 electrons x Angstroem Tr[quadrupol] -14409.068263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004288 eV added-field ion interaction -40.912305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42362E-01 rms(broyden)= 0.42362E-01 rms(prec ) = 0.42765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 13.8992 5.8157 2.7252 2.3879 2.3879 1.7231 1.7231 1.2085 1.2085 0.9213 0.9213 1.0480 0.8084 0.8084 0.7571 0.7571 0.7378 0.1227 0.5682 0.5682 0.5042 0.5042 0.0326 0.4496 0.4496 0.3756 0.1270 0.3554 0.1661 0.1661 0.1743 0.3324 0.1923 0.2036 0.3159 0.3044 0.2250 0.2901 0.2749 0.2532 0.2482 0.2434 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.73569934 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402967.14417094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76246317 PAW double counting = 61620.42536812 -59998.69623894 entropy T*S EENTRO = -0.00183313 eigenvalues EBANDS = -2410.04709056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91635143 eV energy without entropy = -414.91451830 energy(sigma->0) = -414.91574039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9816 total energy-change (2. order) :-0.5525060E-02 (-0.1736597E-04) number of electron 674.0000009 magnetization -0.2717672 augmentation part 200.1241980 magnetization -0.2427774 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.387453 electrons x Angstroem Tr[quadrupol] -14409.090434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004392 eV added-field ion interaction -41.403161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46993E-01 rms(broyden)= 0.46993E-01 rms(prec ) = 0.47416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 14.3674 5.5369 3.1889 2.3737 2.3737 1.7148 1.7148 1.2570 1.2570 0.9199 0.9199 0.9140 0.9140 0.8516 0.8516 0.7195 0.7195 0.1279 0.5828 0.5828 0.5451 0.5451 0.5130 0.0291 0.4271 0.3856 0.3549 0.3549 0.1439 0.1664 0.1664 0.1745 0.3275 0.1925 0.2038 0.2261 0.3060 0.3039 0.2884 0.2749 0.2524 0.2471 0.2434 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.24473995 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402967.88563972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75747734 PAW double counting = 61619.42645712 -59997.69641967 entropy T*S EENTRO = -0.00181553 eigenvalues EBANDS = -2408.81612750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92187649 eV energy without entropy = -414.92006096 energy(sigma->0) = -414.92127131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) :-0.2323913E-02 (-0.2905232E-04) number of electron 674.0000009 magnetization -0.2796572 augmentation part 200.1246128 magnetization -0.2367974 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.391563 electrons x Angstroem Tr[quadrupol] -14409.120356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004485 eV added-field ion interaction -41.842313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53753E-01 rms(broyden)= 0.53753E-01 rms(prec ) = 0.54095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 12.8630 3.2786 3.2786 2.6243 1.7861 1.7861 1.9111 1.5347 0.9248 0.9248 1.0234 0.8505 0.8505 0.1319 0.6427 0.6427 0.5617 0.5617 0.5255 0.5255 0.0318 0.4746 0.1340 0.3802 0.3619 0.3378 0.3378 0.1747 0.1655 0.1662 0.1927 0.3087 0.3045 0.2832 0.2703 0.2628 0.2396 0.2410 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.80549359 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.64995252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75502297 PAW double counting = 61618.37228911 -59996.64007422 entropy T*S EENTRO = -0.00178111 eigenvalues EBANDS = -2407.61464974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92420040 eV energy without entropy = -414.92241930 energy(sigma->0) = -414.92360670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7944 total energy-change (2. order) : 0.1518689E-02 (-0.7174462E-05) number of electron 674.0000009 magnetization -0.2816004 augmentation part 200.1245204 magnetization -0.2375961 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.393051 electrons x Angstroem Tr[quadrupol] -14409.140098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004520 eV added-field ion interaction -42.001373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56971E-01 rms(broyden)= 0.56971E-01 rms(prec ) = 0.57289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 13.1049 3.2323 3.2323 2.6386 1.8517 1.8517 1.9138 1.5366 0.8816 0.8816 0.2702 0.9899 0.8758 0.8758 0.0744 0.6235 0.6235 0.5542 0.5542 0.5602 0.5602 0.0402 0.4619 0.1279 0.3792 0.3389 0.3389 0.3583 0.1743 0.1655 0.1667 0.1928 0.3106 0.2880 0.2880 0.2656 0.2711 0.2397 0.2412 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.64639939 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402969.11479293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75700711 PAW double counting = 61618.21921176 -59996.48674442 entropy T*S EENTRO = -0.00178074 eigenvalues EBANDS = -2406.99143340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92268171 eV energy without entropy = -414.92090097 energy(sigma->0) = -414.92208813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5850 total energy-change (2. order) :-0.3739916E-03 (-0.5851956E-06) number of electron 674.0000009 magnetization -0.2885636 augmentation part 200.1245461 magnetization -0.2438394 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.393021 electrons x Angstroem Tr[quadrupol] -14409.140222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004519 eV added-field ion interaction -41.998182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56454E-01 rms(broyden)= 0.56454E-01 rms(prec ) = 0.56772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 13.2597 3.2717 3.2717 2.6415 1.8984 1.8984 1.9852 1.5370 0.5786 0.8810 0.8810 1.0134 0.8826 0.8826 0.1318 0.6319 0.6319 0.5396 0.5396 0.5600 0.5600 0.0384 0.1189 0.4094 0.4094 0.3503 0.3503 0.3525 0.1637 0.1658 0.1743 0.1932 0.3148 0.2275 0.2935 0.2839 0.2679 0.2679 0.2663 0.2469 0.2413 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.64959168 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402969.10279762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75661101 PAW double counting = 61618.22798613 -59996.49582807 entropy T*S EENTRO = -0.00177777 eigenvalues EBANDS = -2407.00629259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92305570 eV energy without entropy = -414.92127794 energy(sigma->0) = -414.92246312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6215 total energy-change (2. order) :-0.1437242E-02 (-0.8616304E-06) number of electron 674.0000009 magnetization -0.2573501 augmentation part 200.1246468 magnetization -0.2104825 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.392995 electrons x Angstroem Tr[quadrupol] -14409.136773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004518 eV added-field ion interaction -41.995341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55079E-01 rms(broyden)= 0.55079E-01 rms(prec ) = 0.55404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 13.6335 3.5319 3.5319 2.3418 2.5509 1.9310 1.9310 1.8433 1.8433 0.9164 0.9164 1.0012 0.9561 0.9561 0.1513 0.6993 0.6993 0.5321 0.5321 0.5770 0.5770 0.0384 0.5090 0.1203 0.4100 0.3646 0.3646 0.3617 0.1651 0.1657 0.1743 0.1931 0.3362 0.3117 0.3028 0.3028 0.2267 0.2727 0.2727 0.2549 0.2413 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.65243291 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402969.02189901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75501633 PAW double counting = 61618.05803735 -59996.32543929 entropy T*S EENTRO = -0.00177948 eigenvalues EBANDS = -2407.09031327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92449295 eV energy without entropy = -414.92271347 energy(sigma->0) = -414.92389979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7719 total energy-change (2. order) :-0.4675160E-02 (-0.1698672E-04) number of electron 674.0000009 magnetization -0.2314317 augmentation part 200.1241528 magnetization -0.1886831 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.392621 electrons x Angstroem Tr[quadrupol] -14409.125179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004510 eV added-field ion interaction -41.955408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48435E-01 rms(broyden)= 0.48435E-01 rms(prec ) = 0.48793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 13.8608 3.2664 3.5639 3.5639 2.6633 2.0219 2.0219 1.9697 1.8003 0.9204 0.9204 1.0163 0.9211 0.9211 0.1407 0.6717 0.6717 0.0373 0.5876 0.5876 0.4688 0.4688 0.5016 0.5016 0.4923 0.1264 0.4052 0.1648 0.1657 0.1745 0.1930 0.3560 0.3560 0.3443 0.3164 0.2975 0.2975 0.2266 0.2730 0.2730 0.2563 0.2418 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.69237444 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.92915906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75232874 PAW double counting = 61617.99155412 -59996.25871706 entropy T*S EENTRO = -0.00179747 eigenvalues EBANDS = -2407.22520334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92916811 eV energy without entropy = -414.92737064 energy(sigma->0) = -414.92856895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8200 total energy-change (2. order) :-0.3507482E-02 (-0.2079504E-04) number of electron 674.0000009 magnetization -0.1956934 augmentation part 200.1241569 magnetization -0.1561193 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.391987 electrons x Angstroem Tr[quadrupol] -14409.105132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004495 eV added-field ion interaction -41.887691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41649E-01 rms(broyden)= 0.41649E-01 rms(prec ) = 0.42128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 9.6950 4.0610 3.5076 2.4637 2.4637 1.8141 1.8141 2.0679 1.1571 1.1571 0.8406 0.8406 0.9389 0.7197 0.7197 0.1310 0.6262 0.6262 0.5530 0.5530 0.5281 0.0341 0.4097 0.4097 0.1295 0.3732 0.3565 0.1659 0.1659 0.1741 0.1923 0.3313 0.3045 0.2985 0.2262 0.2791 0.2712 0.2540 0.2436 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.76010649 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.60663603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74963322 PAW double counting = 61617.66326851 -59995.92881996 entropy T*S EENTRO = -0.00181736 eigenvalues EBANDS = -2407.61786198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93267559 eV energy without entropy = -414.93085823 energy(sigma->0) = -414.93206980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7771 total energy-change (2. order) :-0.1924390E-02 (-0.1285911E-04) number of electron 674.0000009 magnetization -0.1472515 augmentation part 200.1238702 magnetization -0.1133579 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.390993 electrons x Angstroem Tr[quadrupol] -14409.088575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004472 eV added-field ion interaction -41.781437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36577E-01 rms(broyden)= 0.36577E-01 rms(prec ) = 0.37158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 9.9363 5.1682 3.6476 2.3556 2.3556 2.1520 1.7675 1.7675 1.3883 0.8721 0.8721 1.1117 0.8259 0.8259 0.9337 0.1306 0.6458 0.6458 0.5724 0.5724 0.5504 0.0341 0.4306 0.4029 0.1306 0.3723 0.3557 0.3391 0.1652 0.1652 0.1740 0.1948 0.1948 0.3045 0.2990 0.2266 0.2796 0.2707 0.2550 0.2436 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.86638295 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.32597598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74849876 PAW double counting = 61617.79847685 -59996.06393277 entropy T*S EENTRO = -0.00182970 eigenvalues EBANDS = -2408.00567160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93459998 eV energy without entropy = -414.93277027 energy(sigma->0) = -414.93399008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8843 total energy-change (2. order) :-0.2879412E-02 (-0.3116941E-04) number of electron 674.0000009 magnetization -0.1247671 augmentation part 200.1235418 magnetization -0.0987865 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.390144 electrons x Angstroem Tr[quadrupol] -14409.069248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004453 eV added-field ion interaction -41.690775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28515E-01 rms(broyden)= 0.28515E-01 rms(prec ) = 0.29271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0868 10.0723 5.6718 3.7872 2.2843 2.2843 2.2774 1.7282 1.7282 1.4670 1.2033 0.8903 0.8903 0.8988 0.8988 0.9317 0.1324 0.6452 0.6452 0.5830 0.5612 0.5612 0.0348 0.4928 0.4111 0.1220 0.3722 0.3521 0.3521 0.3521 0.1667 0.1709 0.1745 0.1745 0.1924 0.3078 0.3002 0.2288 0.2788 0.2720 0.2564 0.2435 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.95706424 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.05281676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74676172 PAW double counting = 61617.80404376 -59996.06960181 entropy T*S EENTRO = -0.00185179 eigenvalues EBANDS = -2408.37053027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93747939 eV energy without entropy = -414.93562760 energy(sigma->0) = -414.93686213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7582 total energy-change (2. order) :-0.1425169E-02 (-0.1062932E-04) number of electron 674.0000009 magnetization -0.0825352 augmentation part 200.1235070 magnetization -0.0602289 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.389864 electrons x Angstroem Tr[quadrupol] -14409.122549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004447 eV added-field ion interaction -40.497621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24005E-01 rms(broyden)= 0.24005E-01 rms(prec ) = 0.24822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 9.9987 5.9627 4.3591 2.5664 2.1495 2.1495 1.7487 1.7487 1.4653 1.3633 0.9264 0.9264 0.9576 0.9576 0.9277 0.1357 0.6806 0.6806 0.6168 0.6168 0.0385 0.5407 0.5186 0.4784 0.1098 0.3783 0.3783 0.3710 0.3575 0.1629 0.1666 0.1743 0.1743 0.1924 0.2168 0.3074 0.2986 0.2838 0.2838 0.2707 0.2476 0.2457 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.15022472 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.00458383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74614270 PAW double counting = 61617.79526945 -59996.06145956 entropy T*S EENTRO = -0.00185761 eigenvalues EBANDS = -2409.61209194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93890456 eV energy without entropy = -414.93704695 energy(sigma->0) = -414.93828536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8214 total energy-change (2. order) :-0.1620130E-02 (-0.1987141E-04) number of electron 674.0000009 magnetization -0.0713900 augmentation part 200.1234586 magnetization -0.0569474 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.391631 electrons x Angstroem Tr[quadrupol] -14409.134597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004487 eV added-field ion interaction -40.681149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18153E-01 rms(broyden)= 0.18153E-01 rms(prec ) = 0.19346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 10.6035 6.2361 4.3621 2.6766 2.1580 2.1580 1.7386 1.7386 1.5050 1.5050 0.9092 0.9092 1.0331 1.0331 1.0120 0.1347 0.7269 0.7269 0.6297 0.6297 0.5593 0.5593 0.5486 0.0413 0.1080 0.4140 0.3785 0.3785 0.3585 0.3433 0.1628 0.1664 0.1744 0.1744 0.1924 0.2050 0.3059 0.2917 0.2917 0.2726 0.2726 0.2433 0.2469 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.96665637 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402968.49064679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74711021 PAW double counting = 61617.74213450 -59996.00959513 entropy T*S EENTRO = -0.00188247 eigenvalues EBANDS = -2408.94375289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94052469 eV energy without entropy = -414.93864222 energy(sigma->0) = -414.93989720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8001 total energy-change (2. order) :-0.1525629E-02 (-0.1325011E-04) number of electron 674.0000009 magnetization -0.0288734 augmentation part 200.1237472 magnetization -0.0161314 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.394528 electrons x Angstroem Tr[quadrupol] -14409.221064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004554 eV added-field ion interaction -39.804919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13865E-01 rms(broyden)= 0.13865E-01 rms(prec ) = 0.15313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 8.1923 5.6108 5.6064 2.6240 2.6240 1.7534 1.3995 1.3995 1.0840 1.0840 0.8407 0.8407 0.8548 0.8548 0.7999 0.1435 0.5917 0.5917 0.5840 0.0393 0.4687 0.1099 0.3589 0.3589 0.1661 0.1736 0.1706 0.1979 0.3779 0.3745 0.3438 0.3438 0.2202 0.3076 0.3076 0.2819 0.2722 0.2573 0.2459 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.84282033 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402969.22402953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74775904 PAW double counting = 61617.55125586 -59995.82091044 entropy T*S EENTRO = -0.00187827 eigenvalues EBANDS = -2409.08651882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94205032 eV energy without entropy = -414.94017205 energy(sigma->0) = -414.94142423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7572 total energy-change (2. order) :-0.7434454E-03 (-0.9420809E-05) number of electron 674.0000009 magnetization -0.0073170 augmentation part 200.1233736 magnetization -0.0029562 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.396687 electrons x Angstroem Tr[quadrupol] -14409.307439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004604 eV added-field ion interaction -38.839224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10750E-01 rms(broyden)= 0.10750E-01 rms(prec ) = 0.12465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 8.3755 5.6071 5.6710 2.9430 2.5126 2.0127 1.3870 1.3870 1.0872 1.0872 0.8460 0.8460 0.9011 0.9011 0.1447 0.7534 0.6221 0.6221 0.6125 0.0407 0.4825 0.1104 0.4486 0.3732 0.3732 0.1661 0.1734 0.1706 0.1942 0.2202 0.3742 0.3573 0.3550 0.2438 0.2464 0.2572 0.2733 0.2882 0.3075 0.3075 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.80846513 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402970.03899829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75024679 PAW double counting = 61617.68810088 -59995.95857862 entropy T*S EENTRO = -0.00189130 eigenvalues EBANDS = -2409.23958985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94279376 eV energy without entropy = -414.94090246 energy(sigma->0) = -414.94216333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6805 total energy-change (2. order) :-0.3579363E-03 (-0.1958383E-05) number of electron 674.0000009 magnetization 0.0077957 augmentation part 200.1233975 magnetization 0.0075237 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.397652 electrons x Angstroem Tr[quadrupol] -14409.379852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004626 eV added-field ion interaction -37.747226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97406E-02 rms(broyden)= 0.97405E-02 rms(prec ) = 0.11424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 8.7951 5.6334 5.6834 3.0516 2.4826 2.0638 1.4138 1.4138 1.0985 1.0985 0.8340 0.8340 1.0402 1.0402 0.1472 0.7156 0.7156 0.6238 0.6238 0.5904 0.0430 0.1057 0.4449 0.3860 0.3860 0.1660 0.1733 0.1706 0.1944 0.3715 0.3650 0.2204 0.3397 0.3397 0.3076 0.2990 0.2990 0.2712 0.2546 0.2501 0.2441 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.90044055 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402970.35450289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75105136 PAW double counting = 61617.77575966 -59996.04692780 entropy T*S EENTRO = -0.00188664 eigenvalues EBANDS = -2410.01653746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94315170 eV energy without entropy = -414.94126506 energy(sigma->0) = -414.94252282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) :-0.2574432E-03 (-0.1702514E-05) number of electron 674.0000009 magnetization 0.0132549 augmentation part 200.1235003 magnetization 0.0098758 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.398588 electrons x Angstroem Tr[quadrupol] -14409.452742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004648 eV added-field ion interaction -36.646830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89775E-02 rms(broyden)= 0.89774E-02 rms(prec ) = 0.10608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 8.9508 5.6539 5.7769 3.0698 2.4824 1.9907 1.7368 1.2791 1.2791 1.0937 1.0937 1.1154 0.8358 0.8358 0.1461 0.7387 0.7387 0.6313 0.6313 0.6513 0.0440 0.4412 0.4412 0.1020 0.3734 0.3734 0.1660 0.1731 0.1705 0.1944 0.2209 0.3678 0.3611 0.3455 0.2424 0.2424 0.2464 0.2555 0.2714 0.3163 0.2975 0.2975 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.00081448 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402970.65776446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75185352 PAW double counting = 61617.88144517 -59996.15382987 entropy T*S EENTRO = -0.00187762 eigenvalues EBANDS = -2410.81350187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94340914 eV energy without entropy = -414.94153152 energy(sigma->0) = -414.94278327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6162 total energy-change (2. order) :-0.4627003E-04 (-0.6452873E-06) number of electron 674.0000009 magnetization 0.0149780 augmentation part 200.1236979 magnetization 0.0105273 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.397446 electrons x Angstroem Tr[quadrupol] -14410.424337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004621 eV added-field ion interaction -17.568495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86933E-02 rms(broyden)= 0.86932E-02 rms(prec ) = 0.10139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 9.1434 5.6371 5.9189 3.0987 2.3686 2.0637 2.0637 1.3910 1.3910 1.0675 1.0675 0.8261 0.8261 0.9489 0.9489 0.1467 0.7269 0.7269 0.6048 0.6048 0.5643 0.0551 0.0551 0.4739 0.4739 0.3900 0.3678 0.1663 0.1705 0.1729 0.1936 0.3524 0.3289 0.3289 0.2196 0.3102 0.3065 0.2867 0.2751 0.2709 0.2555 0.2427 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.07917614 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402970.78488220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75217056 PAW double counting = 61617.94200810 -59996.21509383 entropy T*S EENTRO = -0.00187298 eigenvalues EBANDS = -2429.76441271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94345541 eV energy without entropy = -414.94158243 energy(sigma->0) = -414.94283109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4475 total energy-change (2. order) : 0.5579881E-05 (-0.2175742E-06) number of electron 674.0000009 magnetization 0.0149780 augmentation part 200.1236979 magnetization 0.0105273 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.397181 electrons x Angstroem Tr[quadrupol] -14410.842699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004615 eV added-field ion interaction -9.261476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38620127 Ewald energy TEWEN = 352972.09881820 -Hartree energ DENC = -402970.70696890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75202682 PAW double counting = 61617.94798744 -59996.22115877 entropy T*S EENTRO = -0.00187259 eigenvalues EBANDS = -2438.14911662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94344983 eV energy without entropy = -414.94157725 energy(sigma->0) = -414.94282564 -------------------------------------------------------------------------------------------------------- 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 -73.7109 2 -73.7002 3 -73.7064 4 -73.7099 5 -73.7139 6 -73.7128 7 -73.7113 8 -73.7161 9 -73.7148 10 -73.7007 11 -73.7087 12 -73.6971 13 -73.7112 14 -73.7021 15 -73.7164 16 -73.7082 17 -74.2208 18 -74.2349 19 -74.2217 20 -74.2236 21 -74.2161 22 -74.2344 23 -74.2221 24 -74.2447 25 -74.2289 26 -74.2224 27 -74.2231 28 -74.2198 29 -74.2333 30 -74.2262 31 -74.2249 32 -74.2374 33 -74.2549 34 -74.2202 35 -74.2517 36 -74.2280 37 -74.2140 38 -74.2108 39 -74.2209 40 -74.2201 41 -74.2308 42 -74.2269 43 -74.2289 44 -74.2277 45 -74.2146 46 -74.2266 47 -74.2433 48 -74.2141 49 -73.7544 50 -73.6807 51 -73.7388 52 -73.7030 53 -73.7416 54 -73.6920 55 -73.7263 56 -73.7142 57 -73.7037 58 -73.7122 59 -73.7063 60 -73.7212 61 -73.7265 62 -73.7547 63 -73.7020 64 -73.7114 65 -38.3549 66 -38.5490 67 -39.4169 68 -39.8642 69 -75.8358 70 -75.9940 71 -77.6932 72 -77.1940 73 -95.3776 E-fermi : -0.0586 XC(G=0): -5.1637 alpha+bet : -5.3975 Fermi energy: -0.0586253176 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9935 1.00000 2 -21.6747 1.00000 3 -20.5229 1.00000 4 -19.2742 1.00000 5 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260 -1.6013 1.00000 261 -1.6002 1.00000 262 -1.5939 1.00000 263 -1.5747 1.00000 264 -1.5718 1.00000 265 -1.5692 1.00000 266 -1.5668 1.00000 267 -1.5599 1.00000 268 -1.5520 1.00000 269 -1.4089 1.00000 270 -1.3972 1.00000 271 -1.3921 1.00000 272 -1.3872 1.00000 273 -1.3829 1.00000 274 -1.3800 1.00000 275 -1.3468 1.00000 276 -1.3300 1.00000 277 -1.3284 1.00000 278 -1.3255 1.00000 279 -1.3113 1.00000 280 -1.2848 1.00000 281 -1.2773 1.00000 282 -1.2765 1.00000 283 -1.2712 1.00000 284 -1.2688 1.00000 285 -1.2462 1.00000 286 -1.2381 1.00000 287 -1.1666 1.00000 288 -1.1295 1.00000 289 -1.1243 1.00000 290 -1.1189 1.00000 291 -1.1157 1.00000 292 -1.1054 1.00000 293 -1.1024 1.00000 294 -1.0926 1.00000 295 -1.0025 1.00000 296 -1.0010 1.00000 297 -0.9988 1.00000 298 -0.8262 1.00000 299 -0.8194 1.00000 300 -0.7824 1.00000 301 -0.5997 1.00000 302 -0.5966 1.00000 303 -0.5928 1.00000 304 -0.5906 1.00000 305 -0.5873 1.00000 306 -0.5870 1.00000 307 -0.5276 1.00000 308 -0.5243 1.00000 309 -0.4488 1.00000 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WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71135 E6 (eV) : -19.9414 E8 (eV) : -17.7700 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388608.37542387779.01073************ -542.54939 -161.99371 13.19957 Hartree398871.11306398236.10212************ -333.53090 -134.30700 65.75022 E(xc) -2989.77075 -2990.46223 -3008.90181 -0.89944 -0.20724 -0.21509 Local ************************805385.62794 855.34842 303.39829 -87.11193 n-local 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-.112E+02 0.153E-01 -.157E-01 -.434E-02 ----------------------------------------------------------------------------------------------- -.404E+02 -.125E+02 0.441E+01 0.114E-12 0.199E-12 0.100E-10 0.404E+02 0.123E+02 0.118E+01 -.673E-01 0.167E+00 -.559E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00283 6.36698 0.01942 0.003861 -0.002065 -0.006804 9.61916 8.76699 0.01402 0.004521 -0.004731 0.003463 8.23373 6.36747 0.01914 -0.002416 -0.005264 -0.026908 6.84540 8.76793 0.02350 -0.001183 -0.003329 -0.013220 12.38803 3.96508 0.02112 0.006156 -0.003369 -0.011567 11.00522 1.56284 0.02946 -0.001777 -0.001213 -0.004867 9.61927 3.96489 0.02204 -0.001208 -0.004388 -0.018472 2.69083 1.56578 0.02255 0.000430 0.006610 0.005887 15.16015 8.76689 0.02712 0.003472 -0.002188 -0.005032 13.77225 6.36774 0.01574 0.002664 -0.000849 -0.005995 12.38808 8.76585 0.02058 0.002164 -0.003469 0.003164 5.45908 6.36735 0.01428 0.001298 -0.005641 -0.014226 8.23168 1.56181 0.02558 0.000556 0.000992 -0.004049 6.84773 3.96344 0.01842 -0.002179 -0.000979 -0.011046 5.46057 1.56369 0.02732 0.001486 0.000036 -0.001226 4.07394 3.96374 0.01948 0.002960 -0.001332 -0.016784 12.38907 7.16222 2.31743 0.002556 -0.002792 0.002106 11.00656 4.75899 2.31614 -0.000012 0.001214 -0.017862 9.62082 7.16509 2.31290 -0.001928 0.002681 -0.007189 13.77510 4.76113 2.30850 0.013873 0.003441 0.008574 11.00559 9.56144 2.32196 -0.001935 -0.001644 0.005393 4.08212 2.36413 2.32669 0.006067 0.009925 -0.007075 8.23728 9.56814 2.31265 -0.002308 -0.000917 -0.002331 12.39706 2.35971 2.32235 0.002446 0.011209 0.003524 8.23473 4.75986 2.30849 -0.004357 0.010921 -0.019986 6.84490 7.16296 2.30734 0.005979 0.003322 0.000011 5.46127 4.75903 2.30537 -0.005185 0.011479 0.005971 15.16031 7.16070 2.31241 0.005708 -0.002937 -0.000103 9.62070 2.35670 2.31897 -0.000814 0.005794 -0.002483 13.77381 9.56178 2.32502 0.007429 0.001243 -0.005111 6.84723 2.36067 2.32240 -0.001729 -0.000038 -0.010036 16.54854 9.55957 2.32942 0.004251 -0.003753 -0.002861 5.46673 3.15796 4.58375 -0.029569 -0.006479 -0.066469 4.07026 5.55544 4.55291 0.017725 0.007656 -0.003417 2.68924 3.15536 4.57973 0.030538 0.012030 0.014697 12.38685 5.55256 4.57074 0.000606 0.008740 -0.017305 6.84596 0.75709 4.58758 0.006074 0.007690 -0.016516 11.00390 7.95909 4.58174 0.004568 0.010551 -0.022981 4.07601 0.76179 4.58455 0.000829 0.000099 -0.014116 13.77635 7.96498 4.57513 -0.001486 -0.006387 -0.009054 9.62670 5.55610 4.56191 0.002886 0.002908 -0.039391 8.24402 3.15139 4.56480 -0.025444 0.024407 0.001491 6.85086 5.56185 4.54639 0.003039 -0.019249 -0.003229 11.01305 3.14448 4.57446 -0.011849 0.025289 -0.019394 8.23209 7.97898 4.55662 0.008135 0.001432 -0.024577 1.30470 0.75994 4.58732 0.004588 -0.003424 -0.024500 5.46135 7.96134 4.57850 -0.000092 -0.002998 -0.025465 9.62160 0.75525 4.58876 -0.005932 0.006012 -0.020827 6.84571 3.94572 6.83018 0.029663 0.069444 0.086020 5.45505 1.54390 6.88973 0.020589 0.028331 -0.006601 4.04938 3.95311 6.85581 0.070942 0.041220 0.033243 8.23385 1.54785 6.88225 0.004180 0.048691 0.029661 5.46067 6.36615 6.82830 0.014136 -0.003092 -0.044411 15.15703 8.75841 6.89013 0.010633 -0.001424 -0.010266 13.75918 6.36461 6.84350 0.006069 0.008558 0.010306 12.38781 8.75741 6.88792 0.000763 0.009379 -0.010791 2.68309 1.55034 6.89027 0.006380 0.001027 -0.013925 12.38401 3.95332 6.88070 0.001846 0.009759 -0.022021 11.00347 1.55073 6.89384 -0.000755 0.010070 -0.026825 9.64105 3.95204 6.85075 -0.087780 -0.000095 0.039545 9.62091 8.76433 6.88294 -0.004123 -0.002473 -0.028367 8.25599 6.38822 6.80928 -0.051025 -0.105852 0.121885 6.84959 8.76402 6.88422 0.000196 -0.010280 -0.030712 11.00702 6.35952 6.88149 0.004510 0.003506 -0.041881 8.28121 3.73320 9.34716 -2.045324 4.078677 -0.226073 8.13671 5.41991 8.74957 -0.973065 -1.228787 1.173495 5.55797 4.81519 9.51637 0.320736 0.335704 0.052651 4.68730 6.12955 9.48137 0.138265 0.051738 0.116884 7.64358 4.76914 9.44188 2.165782 -1.472819 -4.166280 4.67140 5.17229 9.30829 -0.518288 -0.317397 -0.156732 8.74614 3.61602 10.93218 1.329241 -1.188691 0.244692 6.39950 4.90533 11.50572 1.925010 -1.172979 -0.124041 7.60864 4.04387 11.70118 -2.424043 0.721539 3.468734 ----------------------------------------------------------------------------------- total drift: 0.001653 -0.001146 -0.004261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.6547953948 eV energy without entropy= -452.6529228057 energy(sigma->0) = -452.65417120 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.196 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.197 7.836 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.835 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.839 45 0.366 0.273 7.201 7.841 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.198 7.837 49 0.365 0.215 7.213 7.793 50 0.374 0.213 7.206 7.794 51 0.364 0.212 7.207 7.784 52 0.375 0.215 7.204 7.795 53 0.368 0.215 7.213 7.796 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.217 7.211 7.804 61 0.377 0.217 7.200 7.794 62 0.383 0.227 7.217 7.826 63 0.375 0.214 7.203 7.793 64 0.375 0.215 7.203 7.794 65 0.894 0.397 0.203 1.493 66 1.079 0.568 0.277 1.923 67 1.162 0.655 0.353 2.170 68 1.180 0.633 0.353 2.166 69 0.153 0.621 0.000 0.774 70 0.147 0.640 0.000 0.788 71 0.156 0.627 0.000 0.783 72 0.157 0.615 0.000 0.773 73 0.529 0.679 0.112 1.320 -------------------------------------------------- tot 29.15 21.06 462.14 512.34 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 0.01 0.01 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): 6935.681 User time (sec): 5378.127 System time (sec): 1557.554 Elapsed time (sec): 6938.426 Maximum memory used (kb): 210880. Average memory used (kb): N/A Minor page faults: 142308 Major page faults: 0 Voluntary context switches: 3561