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 2024.09.23 19:33:45 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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79 32 2.81 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 8 2.77 6 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 7 2.77 5 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.78 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 4 2.77 9 2.77 10 2.77 16 2.77 3 2.77 14 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 8 2.77 16 2.77 22 2.79 31 2.79 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 19 2.77 30 2.77 21 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 41 2.75 45 2.76 21 2.77 17 2.77 23 2.77 38 2.78 18 2.78 25 2.78 26 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 28 2.77 24 2.77 36 2.77 22 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 19 2.77 37 2.77 17 2.77 30 2.77 31 2.77 23 2.77 38 2.77 39 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.78 15 2.79 8 2.79 16 2.81 23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78 46 2.78 8 2.79 4 2.79 2 2.80 24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 29 2.77 18 2.77 20 2.77 32 2.77 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.76 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78 19 2.78 7 2.78 14 2.79 3 2.79 26 0.244 0.746 0.079- 43 2.74 45 2.76 32 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 27 2.77 40 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.995 0.080- 40 2.76 37 2.77 17 2.77 21 2.77 31 2.77 28 2.77 29 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78 37 2.78 13 2.79 15 2.79 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 26 2.76 46 2.76 28 2.77 29 2.77 30 2.77 24 2.77 23 2.77 9 2.80 4 2.81 6 2.81 33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.76 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78 51 2.78 43 2.78 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.79 51 2.79 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78 31 2.78 52 2.79 50 2.80 56 2.81 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.78 39 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78 22 2.78 50 2.80 61 2.80 57 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 47 2.77 28 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.75 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.79 44 2.79 45 2.80 64 2.83 42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.76 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78 60 2.79 33 2.79 43 2.79 52 2.82 43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 34 2.78 41 2.78 33 2.78 49 2.79 42 2.79 53 2.79 45 2.79 44 0.830 0.327 0.157- 24 2.75 35 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77 18 2.78 41 2.79 58 2.80 59 2.82 45 0.326 0.832 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 39 2.77 47 2.77 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 43 2.77 46 2.77 45 2.77 40 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.76 42 2.77 50 2.77 52 2.77 53 2.78 43 2.79 51 2.79 60 2.79 62 2.83 50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 53 2.79 34 2.79 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79 62 2.80 54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 54 2.77 40 2.77 53 2.79 51 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.81 37 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.663 0.411 0.235- 66 2.71 58 2.75 44 2.76 59 2.76 64 2.77 52 2.78 42 2.79 41 2.79 49 2.79 62 2.81 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 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80 60 2.81 49 2.83 63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81 41 2.83 65 0.534 0.428 0.324- 69 0.99 66 1.55 66 0.468 0.569 0.299- 69 1.02 65 1.55 62 2.12 60 2.71 67 0.247 0.506 0.330- 70 0.98 68 1.55 68 0.106 0.645 0.329- 70 0.97 67 1.55 69 0.444 0.515 0.321- 65 0.99 66 1.02 70 0.151 0.549 0.319- 68 0.97 67 0.98 71 0.597 0.334 0.379- 72 0.345 0.455 0.403- 73 0.475 0.456 0.398- 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) 0.660623530 0.662956960 0.000704750 0.411069230 0.912786270 0.000646500 0.410871870 0.662981550 0.000718340 0.160555760 0.912900040 0.000973000 0.910509040 0.412947630 0.000772980 0.910928990 0.162590660 0.001217720 0.660884410 0.412804860 0.000869740 0.160808460 0.162955130 0.000867740 0.910626270 0.912907730 0.001098100 0.910364000 0.663125890 0.000554840 0.660635160 0.912864590 0.000784850 0.160641710 0.662979390 0.000493030 0.660833760 0.162584090 0.001003880 0.411057850 0.412607840 0.000686570 0.410983800 0.162644530 0.000876000 0.160753760 0.412714540 0.000470810 0.744253930 0.745835660 0.079853730 0.744787710 0.495462480 0.079776240 0.494511950 0.746079560 0.079649460 0.994079130 0.495748070 0.079358060 0.494590070 0.995547200 0.080047770 0.244538810 0.245650730 0.079729480 0.244320180 0.996324520 0.079621400 0.994731890 0.245412460 0.079986280 0.494572650 0.495552170 0.079375560 0.244023200 0.745933620 0.079467130 0.244119620 0.495486850 0.079054760 0.994136750 0.745732850 0.079663840 0.744917360 0.245056470 0.079935860 0.744313140 0.995481660 0.080157120 0.494589900 0.245262050 0.079809380 0.994598660 0.995209770 0.080450710 0.327910600 0.327690560 0.156907740 0.077287180 0.578281820 0.156380530 0.077436450 0.328038980 0.157307000 0.827694280 0.578105870 0.157382430 0.577839490 0.078204060 0.157924220 0.577879480 0.828680260 0.157851140 0.327581730 0.079030800 0.157833440 0.827470790 0.829276220 0.157623490 0.578619780 0.578916310 0.156713190 0.579248760 0.327663270 0.156693800 0.327800150 0.578898080 0.156080390 0.829763570 0.326956570 0.157444060 0.326494520 0.831559260 0.156722910 0.077901070 0.078610280 0.158043810 0.077887520 0.828696090 0.157780830 0.828546390 0.078006690 0.158127820 0.411679890 0.410470570 0.234134200 0.411446060 0.160863450 0.237086050 0.160049010 0.410267810 0.234908780 0.661764750 0.160937780 0.236597740 0.160858470 0.661820380 0.234758310 0.910961230 0.911404100 0.237388000 0.909407910 0.662194360 0.235492390 0.661023200 0.911694110 0.237270240 0.160973670 0.161012470 0.237144110 0.911158000 0.411375640 0.236897220 0.911442090 0.161103850 0.237466590 0.663129000 0.411232920 0.235005510 0.410998030 0.912846440 0.237005680 0.411091190 0.665944130 0.233188720 0.161156650 0.912414830 0.237112830 0.661353250 0.662237400 0.237006770 0.534420040 0.428322090 0.324494750 0.468468850 0.569154410 0.298525560 0.246575860 0.505941400 0.329994040 0.105999610 0.644993460 0.329115200 0.443935550 0.515288370 0.321491940 0.151077800 0.548815400 0.318536670 0.596682860 0.333707010 0.378509770 0.345278190 0.454545420 0.403107990 0.474638740 0.455988700 0.398049850 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) 0.66062353 0.66295696 0.00070475 0.41106923 0.91278627 0.00064650 0.41087187 0.66298155 0.00071834 0.16055576 0.91290004 0.00097300 0.91050904 0.41294763 0.00077298 0.91092899 0.16259066 0.00121772 0.66088441 0.41280486 0.00086974 0.16080846 0.16295513 0.00086774 0.91062627 0.91290773 0.00109810 0.91036400 0.66312589 0.00055484 0.66063516 0.91286459 0.00078485 0.16064171 0.66297939 0.00049303 0.66083376 0.16258409 0.00100388 0.41105785 0.41260784 0.00068657 0.41098380 0.16264453 0.00087600 0.16075376 0.41271454 0.00047081 0.74425393 0.74583566 0.07985373 0.74478771 0.49546248 0.07977624 0.49451195 0.74607956 0.07964946 0.99407913 0.49574807 0.07935806 0.49459007 0.99554720 0.08004777 0.24453881 0.24565073 0.07972948 0.24432018 0.99632452 0.07962140 0.99473189 0.24541246 0.07998628 0.49457265 0.49555217 0.07937556 0.24402320 0.74593362 0.07946713 0.24411962 0.49548685 0.07905476 0.99413675 0.74573285 0.07966384 0.74491736 0.24505647 0.07993586 0.74431314 0.99548166 0.08015712 0.49458990 0.24526205 0.07980938 0.99459866 0.99520977 0.08045071 0.32791060 0.32769056 0.15690774 0.07728718 0.57828182 0.15638053 0.07743645 0.32803898 0.15730700 0.82769428 0.57810587 0.15738243 0.57783949 0.07820406 0.15792422 0.57787948 0.82868026 0.15785114 0.32758173 0.07903080 0.15783344 0.82747079 0.82927622 0.15762349 0.57861978 0.57891631 0.15671319 0.57924876 0.32766327 0.15669380 0.32780015 0.57889808 0.15608039 0.82976357 0.32695657 0.15744406 0.32649452 0.83155926 0.15672291 0.07790107 0.07861028 0.15804381 0.07788752 0.82869609 0.15778083 0.82854639 0.07800669 0.15812782 0.41167989 0.41047057 0.23413420 0.41144606 0.16086345 0.23708605 0.16004901 0.41026781 0.23490878 0.66176475 0.16093778 0.23659774 0.16085847 0.66182038 0.23475831 0.91096123 0.91140410 0.23738800 0.90940791 0.66219436 0.23549239 0.66102320 0.91169411 0.23727024 0.16097367 0.16101247 0.23714411 0.91115800 0.41137564 0.23689722 0.91144209 0.16110385 0.23746659 0.66312900 0.41123292 0.23500551 0.41099803 0.91284644 0.23700568 0.41109119 0.66594413 0.23318872 0.16115665 0.91241483 0.23711283 0.66135325 0.66223740 0.23700677 0.53442004 0.42832209 0.32449475 0.46846885 0.56915441 0.29852556 0.24657586 0.50594140 0.32999404 0.10599961 0.64499346 0.32911520 0.44393555 0.51528837 0.32149194 0.15107780 0.54881540 0.31853667 0.59668286 0.33370701 0.37850977 0.34527819 0.45454542 0.40310799 0.47463874 0.45598870 0.39804985 position of ions in cartesian coordinates (Angst): 10.99933467 6.36540541 0.02047469 9.61746743 8.76415063 0.01878238 8.23049953 6.36564151 0.02086951 6.84068054 8.76524300 0.02826800 12.38387607 3.96493172 0.02245693 11.00069086 1.56112015 0.03537770 9.61552155 3.96356091 0.02526804 2.68620066 1.56461962 0.02520994 15.15667923 8.76531684 0.03190245 13.76911851 6.36702740 0.01611944 12.38481387 8.76490263 0.02280179 5.45621102 6.36562077 0.01432371 8.22787386 1.56105706 0.02916514 6.84462752 3.96166921 0.01994651 5.45814761 1.56163738 0.02544991 4.07012282 3.96269370 0.01367817 12.38597034 7.16116827 2.31994345 11.00395729 4.75720106 2.31769218 9.61845826 7.16351008 2.31400891 13.76940926 4.75994316 2.30554304 11.00223557 9.55878272 2.32558078 4.07292946 2.35862444 2.31633369 8.23182758 9.56624618 2.31319370 12.38892360 2.35633668 2.32379435 8.23034536 4.75806222 2.30605146 6.84050575 7.16210883 2.30871179 5.45323579 4.75743505 2.29673144 15.15582603 7.16018113 2.31442669 9.61728170 2.35291863 2.32232952 13.77052673 9.55815343 2.32875766 6.84306604 2.35489251 2.31865497 16.54390982 9.55554287 2.33728716 5.45204772 3.14633285 4.55854828 4.06255108 5.55239397 4.54323156 2.67699754 3.14967822 4.57014775 12.38126351 5.55070458 4.57233917 6.83996835 0.75087913 4.58807948 11.00063844 7.95660371 4.58595633 4.06996881 0.75881711 4.58544210 13.77113578 7.96232585 4.57934254 9.62429229 5.55848605 4.55289613 8.23845726 3.14607083 4.55233281 6.84337931 5.55831101 4.53451177 11.01197212 3.13928542 4.57412967 8.22951834 7.98424654 4.55317852 1.29945340 0.75477947 4.59155385 5.45736578 7.95675571 4.58391365 9.61843634 0.74898408 4.59399455 6.83967617 3.94114814 6.80216320 5.45339932 1.54453628 6.88792156 4.04874600 3.93920133 6.82466662 8.22906942 1.54524996 6.87373498 5.45218931 6.35449250 6.82029510 15.15205760 8.75087968 6.89669394 13.75335455 6.35808328 6.84162189 12.38262754 8.75366422 6.89327273 2.67726329 1.54596710 6.88960834 12.38235678 3.94983820 6.88243559 10.99813749 1.54684449 6.89897717 9.63169312 3.94846787 6.82747686 9.61701159 8.76472836 6.88558662 8.24935402 6.39408683 6.77469473 6.84465281 8.76058424 6.88869958 11.00343616 6.35849653 6.88561829 8.29944282 4.11255016 9.42735511 8.34894545 5.46475681 8.67288751 5.53842215 4.85781479 9.58712275 4.75069549 6.19292821 9.56159033 7.77834357 4.94756006 9.34011624 4.71731464 5.26947106 9.25425852 8.46525053 3.20410002 10.99662172 6.34781391 4.36433441 11.71125933 7.79002203 4.37819212 11.56430817 -------------------------------------------------------------------------------------------------------- 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 4612 (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) : 0.4225824E+04 (-0.2538767E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.372229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847521 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403851.58028913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93366164 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00321040 eigenvalues EBANDS = 2467.65224360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.82396851 eV energy without entropy = 4225.82075812 energy(sigma->0) = 4225.82289838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330376E+04 (-0.3928672E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.372229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847521 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403851.58028913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93366164 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00173507 eigenvalues EBANDS = -1862.72194564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.55169605 eV energy without entropy = -104.55343112 energy(sigma->0) = -104.55227441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3223417E+03 (-0.3014471E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.372229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847521 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403851.58028913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93366164 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01076693 eigenvalues EBANDS = -2185.07266568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.89338424 eV energy without entropy = -426.90415116 energy(sigma->0) = -426.89697321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8505265E+01 (-0.8401611E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.372229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847521 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403851.58028913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93366164 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01125063 eigenvalues EBANDS = -2193.57841466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39864951 eV energy without entropy = -435.40990014 energy(sigma->0) = -435.40239972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2952756E+00 (-0.2945474E+00) number of electron 674.0000010 magnetization 69.8688892 augmentation part 188.2875341 magnetization 53.6518256 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.372229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99723E+01 rms(broyden)= 0.99719E+01 rms(prec ) = 0.10049E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847521 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403851.58028913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93366164 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01126397 eigenvalues EBANDS = -2193.87370363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.69392514 eV energy without entropy = -435.70518911 energy(sigma->0) = -435.69767980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4615585E+02 (-0.1116524E+02) number of electron 674.0000011 magnetization 67.2610910 augmentation part 199.4905521 magnetization 50.8036015 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.921455 electrons x Angstroem Tr[quadrupol] -14366.704102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024840 eV added-field ion interaction 7.810146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73961E+01 rms(broyden)= 0.73956E+01 rms(prec ) = 0.79925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.43759801 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403001.03724560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.63868210 PAW double counting = 52083.74738892 -50375.87400931 entropy T*S EENTRO = 0.00377345 eigenvalues EBANDS = -2920.75901077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.53808011 eV energy without entropy = -389.54185356 energy(sigma->0) = -389.53933793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.4429182E+03 (-0.4811817E+02) number of electron 674.0000009 magnetization 65.7907420 augmentation part 181.3537410 magnetization 45.1373391 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.745740 electrons x Angstroem Tr[quadrupol] -14386.708701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.331275 eV added-field ion interaction -77.302952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15569E+02 rms(broyden)= 0.15569E+02 rms(prec ) = 0.20908E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 1.0329 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.01806538 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403796.33428584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.84903625 PAW double counting = 55793.77373668 -54117.01514745 entropy T*S EENTRO = 0.00291217 eigenvalues EBANDS = -2444.05531465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -832.45625436 eV energy without entropy = -832.45916653 energy(sigma->0) = -832.45722508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9914 total energy-change (2. order) : 0.3361031E+03 (-0.1066958E+02) number of electron 674.0000010 magnetization 62.8613843 augmentation part 195.2562709 magnetization 51.1784623 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.326957 electrons x Angstroem Tr[quadrupol] -14383.723909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051514 eV added-field ion interaction 31.042927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91675E+01 rms(broyden)= 0.91672E+01 rms(prec ) = 0.10235E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.3599 0.3129 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.64370559 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403631.88206583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.42498620 PAW double counting = 57760.42784997 -56107.90418813 entropy T*S EENTRO = -0.00476355 eigenvalues EBANDS = -2357.36343213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.35316479 eV energy without entropy = -496.34840125 energy(sigma->0) = -496.35157694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.5598057E+02 (-0.6641410E+01) number of electron 674.0000010 magnetization 60.1398027 augmentation part 198.7602913 magnetization 48.7655123 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.304065 electrons x Angstroem Tr[quadrupol] -14364.815224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049752 eV added-field ion interaction -38.289080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67155E+01 rms(broyden)= 0.67152E+01 rms(prec ) = 0.93395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.6948 0.6715 0.3594 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.31346057 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403022.95687071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27421526 PAW double counting = 60592.11218581 -58970.22979827 entropy T*S EENTRO = -0.00951766 eigenvalues EBANDS = -2815.18100976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.37259167 eV energy without entropy = -440.36307401 energy(sigma->0) = -440.36941912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) : 0.6831701E+02 (-0.3954126E+01) number of electron 674.0000010 magnetization 57.8987386 augmentation part 199.7284343 magnetization 42.2569662 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.986908 electrons x Angstroem Tr[quadrupol] -14394.169364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115495 eV added-field ion interaction -64.266483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24725E+01 rms(broyden)= 0.24724E+01 rms(prec ) = 0.31888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 1.7868 0.6677 0.6677 0.3344 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.27031431 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403717.78925890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.67615730 PAW double counting = 61024.15381526 -59396.57267485 entropy T*S EENTRO = -0.02589157 eigenvalues EBANDS = -2035.07278546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.05558082 eV energy without entropy = -372.02968925 energy(sigma->0) = -372.04695030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.3416520E+01 (-0.1442673E+01) number of electron 674.0000011 magnetization 56.3241035 augmentation part 201.1973050 magnetization 39.0843005 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.409390 electrons x Angstroem Tr[quadrupol] -14392.492329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004903 eV added-field ion interaction -14.463185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33811E+01 rms(broyden)= 0.33805E+01 rms(prec ) = 0.42240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.1275 0.7124 0.5101 0.5101 0.3021 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.18420409 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403609.09402621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86243562 PAW double counting = 61678.84692019 -60056.57075528 entropy T*S EENTRO = 0.00551388 eigenvalues EBANDS = -2190.01113663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.47210124 eV energy without entropy = -375.47761512 energy(sigma->0) = -375.47393920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.3205725E+01 (-0.4068242E+00) number of electron 674.0000011 magnetization 55.1203679 augmentation part 200.9643813 magnetization 38.4140565 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.038611 electrons x Angstroem Tr[quadrupol] -14389.534026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.594481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18314E+01 rms(broyden)= 0.18313E+01 rms(prec ) = 0.22085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 2.1200 0.5689 0.5689 0.1205 0.5397 0.5397 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05776748 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403555.78140435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.26401975 PAW double counting = 62348.18829453 -60732.46292840 entropy T*S EENTRO = 0.00471708 eigenvalues EBANDS = -2244.84158561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.26637643 eV energy without entropy = -372.27109351 energy(sigma->0) = -372.26794879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.2391633E+01 (-0.2188290E+00) number of electron 674.0000011 magnetization 53.8872628 augmentation part 200.9333647 magnetization 38.4665857 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.033825 electrons x Angstroem Tr[quadrupol] -14384.815218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.295898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14916E+01 rms(broyden)= 0.14915E+01 rms(prec ) = 0.15859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 2.0561 0.6773 0.6773 0.6166 0.6166 0.1205 0.2943 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94815699 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403464.83640021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.85971639 PAW double counting = 62371.95368286 -60756.26774656 entropy T*S EENTRO = -0.00678788 eigenvalues EBANDS = -2338.61337456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65800988 eV energy without entropy = -374.65122200 energy(sigma->0) = -374.65574725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) :-0.3222477E+01 (-0.1017830E+00) number of electron 674.0000011 magnetization 52.7216536 augmentation part 200.8795632 magnetization 36.4433608 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.131256 electrons x Angstroem Tr[quadrupol] -14381.988858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 4.245460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11285E+01 rms(broyden)= 0.11285E+01 rms(prec ) = 0.12234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 2.0319 0.8973 0.8973 0.5122 0.5122 0.4920 0.1205 0.3121 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.89724864 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403410.54224936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.08803858 PAW double counting = 62232.80486113 -60614.80276097 entropy T*S EENTRO = -0.00215524 eigenvalues EBANDS = -2398.62821234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.88048647 eV energy without entropy = -377.87833123 energy(sigma->0) = -377.87976805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.3094188E+01 (-0.7738573E-01) number of electron 674.0000011 magnetization 48.7764785 augmentation part 200.7591715 magnetization 33.0516124 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.202283 electrons x Angstroem Tr[quadrupol] -14381.885493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001197 eV added-field ion interaction 12.578225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99438E+00 rms(broyden)= 0.99436E+00 rms(prec ) = 0.10600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 2.1411 1.2961 1.2961 0.6727 0.5421 0.5421 0.1205 0.3479 0.3005 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22932065 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403405.84878859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.87659274 PAW double counting = 62194.05227740 -60574.55073935 entropy T*S EENTRO = -0.00369949 eigenvalues EBANDS = -2414.03438140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.97467494 eV energy without entropy = -380.97097545 energy(sigma->0) = -380.97344178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.8820924E+01 (-0.2572564E+00) number of electron 674.0000011 magnetization 46.6283570 augmentation part 200.5195333 magnetization 31.9436860 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.408106 electrons x Angstroem Tr[quadrupol] -14379.532572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004873 eV added-field ion interaction 29.029480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11262E+01 rms(broyden)= 0.11261E+01 rms(prec ) = 0.12753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7376 2.2436 1.3072 1.3072 0.7797 0.5668 0.5668 0.4474 0.1205 0.2981 0.2755 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.67689959 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403360.41089693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.01726133 PAW double counting = 62347.60658158 -60727.61084130 entropy T*S EENTRO = -0.00876628 eigenvalues EBANDS = -2479.37057980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.79559873 eV energy without entropy = -389.78683244 energy(sigma->0) = -389.79267663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.1697433E+01 (-0.9482405E-01) number of electron 674.0000011 magnetization 45.2364622 augmentation part 200.4398946 magnetization 30.8530427 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.498058 electrons x Angstroem Tr[quadrupol] -14378.504068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007257 eV added-field ion interaction 33.941950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90985E+00 rms(broyden)= 0.90984E+00 rms(prec ) = 0.10536E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 2.1367 1.3854 1.1078 1.1078 0.5814 0.5814 0.5916 0.1205 0.3165 0.3165 0.2536 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.58698536 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403345.19024726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.19988682 PAW double counting = 62368.44928938 -60748.11817729 entropy T*S EENTRO = -0.01182776 eigenvalues EBANDS = -2500.71368406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.49303171 eV energy without entropy = -391.48120395 energy(sigma->0) = -391.48908913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2037751E+01 (-0.3747456E-01) number of electron 674.0000011 magnetization 43.5802019 augmentation part 200.3565332 magnetization 29.7962824 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.531659 electrons x Angstroem Tr[quadrupol] -14378.729306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008269 eV added-field ion interaction 36.231798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74073E+00 rms(broyden)= 0.74072E+00 rms(prec ) = 0.82068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7332 2.0164 2.0164 0.9778 0.9778 0.5766 0.5766 0.6090 0.6090 0.1205 0.3243 0.3035 0.2264 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.87582097 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403351.69169628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65609660 PAW double counting = 62270.20062082 -60648.92762160 entropy T*S EENTRO = -0.01096215 eigenvalues EBANDS = -2497.93778411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53078266 eV energy without entropy = -393.51982051 energy(sigma->0) = -393.52712861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.2415287E+01 (-0.3689222E-01) number of electron 674.0000011 magnetization 40.3910523 augmentation part 200.3526837 magnetization 27.2827637 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.545241 electrons x Angstroem Tr[quadrupol] -14378.472045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008697 eV added-field ion interaction 37.157429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72933E+00 rms(broyden)= 0.72933E+00 rms(prec ) = 0.80703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 2.2390 2.2390 1.0832 1.0832 0.5599 0.5599 0.7407 0.7407 0.1205 0.3326 0.2991 0.2607 0.2306 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.80102386 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403346.37902686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91347704 PAW double counting = 62178.97608590 -60557.05459670 entropy T*S EENTRO = -0.01280121 eigenvalues EBANDS = -2505.49497522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.94607011 eV energy without entropy = -395.93326889 energy(sigma->0) = -395.94180303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) :-0.3022665E+01 (-0.7935972E-01) number of electron 674.0000011 magnetization 35.7826957 augmentation part 200.3775941 magnetization 23.7637223 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.557593 electrons x Angstroem Tr[quadrupol] -14377.956135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009096 eV added-field ion interaction 34.671849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69767E+00 rms(broyden)= 0.69767E+00 rms(prec ) = 0.78408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8213 2.5775 2.5775 1.3057 1.3057 0.7441 0.7441 0.5643 0.5643 0.5314 0.1205 0.3104 0.3104 0.2585 0.1971 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.31504607 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403339.78110535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87699061 PAW double counting = 62091.79917950 -60469.39120856 entropy T*S EENTRO = -0.01232147 eigenvalues EBANDS = -2511.08005948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.96873559 eV energy without entropy = -398.95641412 energy(sigma->0) = -398.96462843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12680 total energy-change (2. order) :-0.3951618E+01 (-0.1330520E+00) number of electron 674.0000011 magnetization 28.0283724 augmentation part 200.2887086 magnetization 17.4785260 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.526645 electrons x Angstroem Tr[quadrupol] -14378.211385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008114 eV added-field ion interaction 28.033520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56705E+00 rms(broyden)= 0.56704E+00 rms(prec ) = 0.61895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 4.6562 2.2124 1.4758 1.4758 0.8149 0.8149 0.5683 0.5683 0.6087 0.1205 0.3300 0.3300 0.3082 0.2425 0.1962 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.67769837 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403351.91918009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.07090965 PAW double counting = 61987.29925849 -60364.03731803 entropy T*S EENTRO = -0.01327073 eigenvalues EBANDS = -2494.30319389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.92035314 eV energy without entropy = -402.90708242 energy(sigma->0) = -402.91592957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) :-0.5922101E+01 (-0.2739249E+00) number of electron 674.0000011 magnetization 24.8174566 augmentation part 200.0193949 magnetization 17.1977925 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.413438 electrons x Angstroem Tr[quadrupol] -14379.872318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005001 eV added-field ion interaction 17.073304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49148E+00 rms(broyden)= 0.49145E+00 rms(prec ) = 0.50574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 5.2690 2.2137 1.5316 1.5316 0.8199 0.8199 0.5680 0.5680 0.5547 0.4170 0.1205 0.3323 0.3050 0.2453 0.2453 0.1981 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.72059558 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403395.20194928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58737704 PAW double counting = 61843.37750263 -60218.94147298 entropy T*S EENTRO = -0.02173213 eigenvalues EBANDS = -2442.66751823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84245429 eV energy without entropy = -408.82072216 energy(sigma->0) = -408.83521024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.2396249E+01 (-0.4634141E-01) number of electron 674.0000011 magnetization 23.2995403 augmentation part 199.9533870 magnetization 17.1354547 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.310286 electrons x Angstroem Tr[quadrupol] -14380.851560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002817 eV added-field ion interaction 11.887750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49981E+00 rms(broyden)= 0.49980E+00 rms(prec ) = 0.51019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 5.3775 2.2253 1.5443 1.5443 0.8163 0.8163 0.5680 0.5680 0.5346 0.4279 0.3341 0.3048 0.1205 0.2350 0.2350 0.2004 0.2004 0.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53722586 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403410.65617544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52598712 PAW double counting = 61800.03882725 -60175.61083076 entropy T*S EENTRO = -0.02755593 eigenvalues EBANDS = -2422.35092399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23870281 eV energy without entropy = -411.21114688 energy(sigma->0) = -411.22951750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.7686256E+00 (-0.1112890E-01) number of electron 674.0000011 magnetization 23.6393829 augmentation part 199.9443011 magnetization 18.2319621 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.243804 electrons x Angstroem Tr[quadrupol] -14381.328545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001739 eV added-field ion interaction 8.613248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49401E+00 rms(broyden)= 0.49401E+00 rms(prec ) = 0.49867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 5.2814 2.2086 1.5329 1.5329 0.8250 0.8250 0.5677 0.5677 0.5089 0.5089 0.3011 0.1205 0.3297 0.3035 0.2589 0.2589 0.2012 0.2012 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.26380125 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403417.33103376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84822982 PAW double counting = 61776.46441855 -60152.08167329 entropy T*S EENTRO = -0.02857562 eigenvalues EBANDS = -2412.44723845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00732841 eV energy without entropy = -411.97875279 energy(sigma->0) = -411.99780320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) : 0.1088715E+00 (-0.1123711E-02) number of electron 674.0000011 magnetization 25.4559360 augmentation part 199.9493461 magnetization 19.8621389 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.257914 electrons x Angstroem Tr[quadrupol] -14381.196767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001946 eV added-field ion interaction 9.111745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48972E+00 rms(broyden)= 0.48972E+00 rms(prec ) = 0.49466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 5.1695 2.2113 1.5224 1.5224 1.1572 0.8348 0.8348 0.5669 0.5669 0.5810 0.5810 0.1205 0.3314 0.3314 0.3112 0.3112 0.2432 0.2052 0.1964 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76209168 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403415.51361471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93802627 PAW double counting = 61783.27731829 -60158.91503500 entropy T*S EENTRO = -0.02893454 eigenvalues EBANDS = -2414.72305198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89845691 eV energy without entropy = -411.86952237 energy(sigma->0) = -411.88881207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) : 0.5130233E+00 (-0.5989416E-02) number of electron 674.0000011 magnetization 28.4832050 augmentation part 199.9972811 magnetization 21.8253210 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.309582 electrons x Angstroem Tr[quadrupol] -14380.496619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002804 eV added-field ion interaction 10.937093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47008E+00 rms(broyden)= 0.47008E+00 rms(prec ) = 0.47490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 5.4132 2.8686 2.2378 1.5455 1.5455 0.9119 0.9119 0.5666 0.5666 0.6570 0.6570 0.5467 0.1205 0.3435 0.3333 0.3065 0.2753 0.2445 0.2045 0.1967 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.58658153 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403402.78331805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37970866 PAW double counting = 61809.48947554 -60185.26848960 entropy T*S EENTRO = -0.02670832 eigenvalues EBANDS = -2429.06742652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38543366 eV energy without entropy = -411.35872534 energy(sigma->0) = -411.37653089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) : 0.1851178E+00 (-0.1088739E-01) number of electron 674.0000011 magnetization 32.7730936 augmentation part 200.0335882 magnetization 24.4501805 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.352755 electrons x Angstroem Tr[quadrupol] -14379.670004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003640 eV added-field ion interaction 11.409841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48924E+00 rms(broyden)= 0.48923E+00 rms(prec ) = 0.49882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 5.5805 4.4280 2.2447 1.5692 1.5692 0.9716 0.9716 0.5669 0.5669 0.6855 0.6855 0.5704 0.1205 0.3680 0.3453 0.3055 0.2789 0.2575 0.2420 0.2045 0.1966 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05849274 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403389.35763319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75779980 PAW double counting = 61828.97622966 -60204.79555264 entropy T*S EENTRO = -0.01242531 eigenvalues EBANDS = -2443.13197004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20031588 eV energy without entropy = -411.18789057 energy(sigma->0) = -411.19617411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13762 total energy-change (2. order) : 0.2719545E+00 (-0.1737536E-01) number of electron 674.0000011 magnetization 32.7213645 augmentation part 200.0251298 magnetization 22.9505408 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.402714 electrons x Angstroem Tr[quadrupol] -14378.761532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004745 eV added-field ion interaction 11.824227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61821E+00 rms(broyden)= 0.61820E+00 rms(prec ) = 0.62822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 5.6481 4.1193 2.2399 1.5709 1.5709 0.9727 0.9727 0.5668 0.5668 0.6850 0.6850 0.5749 0.1205 0.3607 0.3481 0.3053 0.2822 0.2538 0.2417 0.2044 0.1966 0.1750 0.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.47177453 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403377.58775840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49997257 PAW double counting = 61856.19492122 -60231.97581695 entropy T*S EENTRO = -0.00893643 eigenvalues EBANDS = -2455.82726099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92836136 eV energy without entropy = -410.91942493 energy(sigma->0) = -410.92538255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.1306736E+00 (-0.3747901E-03) number of electron 674.0000011 magnetization 30.4112361 augmentation part 200.0248591 magnetization 20.6571931 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.400501 electrons x Angstroem Tr[quadrupol] -14378.736303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004693 eV added-field ion interaction 10.564297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61688E+00 rms(broyden)= 0.61688E+00 rms(prec ) = 0.62680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 5.9183 3.4017 2.2356 1.5816 1.5816 0.9831 0.9831 0.6802 0.6802 0.5668 0.5668 0.4593 0.5678 0.3553 0.3463 0.1205 0.3048 0.2753 0.2457 0.1969 0.2042 0.2163 0.2163 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.21189701 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403377.79719946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36803662 PAW double counting = 61855.80711588 -60231.57844995 entropy T*S EENTRO = -0.00914858 eigenvalues EBANDS = -2454.36602958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05903496 eV energy without entropy = -411.04988638 energy(sigma->0) = -411.05598544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12393 total energy-change (2. order) :-0.3816107E+00 (-0.3652167E-02) number of electron 674.0000011 magnetization 21.7392559 augmentation part 200.0154021 magnetization 12.5467445 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.326449 electrons x Angstroem Tr[quadrupol] -14379.558341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003118 eV added-field ion interaction 9.584993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52158E+00 rms(broyden)= 0.52158E+00 rms(prec ) = 0.52858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0741 8.8144 1.9976 1.9976 2.0320 1.6989 1.6989 1.0602 1.0602 0.5671 0.5671 0.6794 0.6794 0.6280 0.6280 0.1205 0.3371 0.3371 0.2919 0.2919 0.2724 0.2724 0.2441 0.2044 0.1966 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23416765 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403389.02054570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89068012 PAW double counting = 61850.66358919 -60226.45202674 entropy T*S EENTRO = -0.01010283 eigenvalues EBANDS = -2442.05115041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44064563 eV energy without entropy = -411.43054280 energy(sigma->0) = -411.43727802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17171 total energy-change (2. order) : 0.1301356E+00 (-0.8535319E-01) number of electron 674.0000011 magnetization 15.0813630 augmentation part 199.9689840 magnetization 9.0136483 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.026142 electrons x Angstroem Tr[quadrupol] -14383.624056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.377575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51812E+00 rms(broyden)= 0.51810E+00 rms(prec ) = 0.53999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 11.8133 2.0269 2.0269 1.9744 1.8531 1.8531 1.0754 1.0754 0.5669 0.5669 0.6812 0.6812 0.6676 0.5977 0.4916 0.1205 0.3440 0.3291 0.2845 0.2845 0.2994 0.2726 0.2441 0.2044 0.1966 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27469799 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403443.37762042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93337819 PAW double counting = 61854.60298947 -60231.01600403 entropy T*S EENTRO = -0.02557688 eigenvalues EBANDS = -2377.00711743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31051003 eV energy without entropy = -411.28493315 energy(sigma->0) = -411.30198440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16729 total energy-change (2. order) : 0.6558155E+00 (-0.4257436E-01) number of electron 674.0000011 magnetization 8.8106879 augmentation part 199.9284558 magnetization 5.8371568 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.294253 electrons x Angstroem Tr[quadrupol] -14386.872715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002533 eV added-field ion interaction -1.616112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63191E+00 rms(broyden)= 0.63189E+00 rms(prec ) = 0.66464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 15.2299 1.8871 1.8871 1.9915 1.9692 1.9692 1.0675 1.0675 0.7896 0.7896 0.5667 0.5667 0.6197 0.6197 0.6002 0.1205 0.3417 0.3417 0.2989 0.2863 0.2863 0.2672 0.1966 0.2044 0.2457 0.2339 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03364725 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403479.24055383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50670657 PAW double counting = 61838.93908203 -60215.81973555 entropy T*S EENTRO = -0.01797191 eigenvalues EBANDS = -2339.36061215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65469449 eV energy without entropy = -410.63672258 energy(sigma->0) = -410.64870386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15849 total energy-change (2. order) :-0.5066744E+00 (-0.2164556E-01) number of electron 674.0000011 magnetization 5.5636900 augmentation part 199.9313508 magnetization 4.4406422 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.480935 electrons x Angstroem Tr[quadrupol] -14389.221422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006767 eV added-field ion interaction -4.076352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55945E+00 rms(broyden)= 0.55943E+00 rms(prec ) = 0.59321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 16.4376 1.9945 1.9939 1.9939 1.8058 1.8058 1.0584 1.0584 0.8214 0.8214 0.5667 0.5667 0.6130 0.6130 0.6129 0.1205 0.3557 0.3467 0.2996 0.2918 0.2918 0.2504 0.2504 0.2423 0.2044 0.1966 0.1748 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56917383 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403500.76843567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90888468 PAW double counting = 61810.01728628 -60187.22649452 entropy T*S EENTRO = 0.01289936 eigenvalues EBANDS = -2314.97942596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16136891 eV energy without entropy = -411.17426827 energy(sigma->0) = -411.16566870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13402 total energy-change (2. order) :-0.5681959E+00 (-0.4452739E-02) number of electron 674.0000011 magnetization 5.3645930 augmentation part 199.9619174 magnetization 4.5129767 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.551526 electrons x Angstroem Tr[quadrupol] -14390.092118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008899 eV added-field ion interaction -6.320224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46891E+00 rms(broyden)= 0.46890E+00 rms(prec ) = 0.49680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 16.5574 2.0076 2.0003 2.0003 1.7921 1.7921 1.0515 1.0515 0.7945 0.7945 0.5667 0.5667 0.6442 0.5897 0.5897 0.1205 0.3635 0.3479 0.2992 0.3006 0.3006 0.2571 0.2452 0.1747 0.1966 0.2045 0.2087 0.1801 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32316932 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403507.41055609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27161168 PAW double counting = 61791.03987957 -60168.41371255 entropy T*S EENTRO = 0.01063292 eigenvalues EBANDS = -2305.85533277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72956484 eV energy without entropy = -411.74019776 energy(sigma->0) = -411.73310915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.1945065E+00 (-0.2074496E-03) number of electron 674.0000011 magnetization 6.1867855 augmentation part 199.9643127 magnetization 5.3620473 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.548660 electrons x Angstroem Tr[quadrupol] -14390.033426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008807 eV added-field ion interaction -6.287379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45082E+00 rms(broyden)= 0.45082E+00 rms(prec ) = 0.47652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 17.2645 1.9619 1.9619 2.0209 1.9966 1.9966 1.0586 1.0586 0.8016 0.8016 0.5669 0.5669 0.7084 0.7084 0.6759 0.6759 0.5392 0.1205 0.3392 0.3392 0.2832 0.2832 0.2974 0.2791 0.2791 0.2440 0.2044 0.1966 0.1747 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35610687 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403505.82758692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07090994 PAW double counting = 61786.31016666 -60163.69699612 entropy T*S EENTRO = 0.00934978 eigenvalues EBANDS = -2307.45076468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92407138 eV energy without entropy = -411.93342117 energy(sigma->0) = -411.92718798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14453 total energy-change (2. order) :-0.7160350E+00 (-0.2593259E-02) number of electron 674.0000011 magnetization 6.0220915 augmentation part 199.9858997 magnetization 5.1436673 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.495634 electrons x Angstroem Tr[quadrupol] -14389.402848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007187 eV added-field ion interaction -5.679724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42171E+00 rms(broyden)= 0.42170E+00 rms(prec ) = 0.45451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 18.5397 2.1434 2.1434 2.0672 2.0672 1.8009 1.0631 1.0631 1.0976 1.0976 0.7539 0.7539 0.5669 0.5669 0.6549 0.6549 0.5377 0.1205 0.3532 0.3226 0.3226 0.2861 0.2861 0.2818 0.2818 0.2623 0.2444 0.2044 0.1966 0.1747 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96538213 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403492.23072028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32667879 PAW double counting = 61769.07608788 -60146.56457455 entropy T*S EENTRO = 0.01181793 eigenvalues EBANDS = -2321.52952141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64010642 eV energy without entropy = -412.65192435 energy(sigma->0) = -412.64404573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15370 total energy-change (2. order) :-0.1130237E+01 (-0.4481791E-02) number of electron 674.0000011 magnetization 4.9766708 augmentation part 200.0432200 magnetization 4.1424027 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.399249 electrons x Angstroem Tr[quadrupol] -14387.916614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004663 eV added-field ion interaction -20.061005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34763E+00 rms(broyden)= 0.34763E+00 rms(prec ) = 0.38470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 19.7489 2.2100 2.2100 2.0518 2.0518 1.6552 1.2249 1.2249 1.1233 1.1233 0.7324 0.7324 0.5669 0.5669 0.6700 0.6700 0.5370 0.1205 0.4043 0.3324 0.3324 0.2929 0.2929 0.3132 0.3050 0.2641 0.2641 0.2442 0.1966 0.2044 0.1747 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58662457 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403470.50543972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00667151 PAW double counting = 61760.82662951 -60138.82519599 entropy T*S EENTRO = 0.01246119 eigenvalues EBANDS = -2328.17683716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77034300 eV energy without entropy = -413.78280419 energy(sigma->0) = -413.77449673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13905 total energy-change (2. order) :-0.7555906E+00 (-0.2140046E-02) number of electron 674.0000011 magnetization 3.4476942 augmentation part 200.0797756 magnetization 2.7172699 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.417616 electrons x Angstroem Tr[quadrupol] -14387.997706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005102 eV added-field ion interaction -11.015746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22760E+00 rms(broyden)= 0.22760E+00 rms(prec ) = 0.23483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 21.6108 2.2372 2.2372 1.7700 1.7700 1.8544 1.3944 1.3944 1.1737 1.1737 0.7833 0.7833 0.5669 0.5669 0.6184 0.6184 0.5495 0.5495 0.1205 0.3716 0.3716 0.3222 0.2857 0.2857 0.3013 0.3013 0.2872 0.1966 0.2044 0.2440 0.2458 0.1747 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63144416 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403452.71282412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05829641 PAW double counting = 61763.02831429 -60141.45868508 entropy T*S EENTRO = 0.00847504 eigenvalues EBANDS = -2354.38569743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52593364 eV energy without entropy = -414.53440869 energy(sigma->0) = -414.52875866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.3851081E+00 (-0.1081918E-02) number of electron 674.0000011 magnetization 2.7547143 augmentation part 200.0950729 magnetization 2.2683454 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.395334 electrons x Angstroem Tr[quadrupol] -14387.615939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004572 eV added-field ion interaction -19.864246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21716E+00 rms(broyden)= 0.21716E+00 rms(prec ) = 0.24493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 22.2785 2.3130 2.3130 1.8283 1.5671 1.5671 1.6280 1.6280 1.1897 1.1897 0.8265 0.8265 0.5670 0.5670 0.6166 0.6166 0.6014 0.6014 0.4795 0.1205 0.3479 0.3479 0.3233 0.2837 0.2837 0.2867 0.2867 0.1966 0.2044 0.2564 0.2446 0.2337 0.1747 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.78347443 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403445.24550975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59023568 PAW double counting = 61747.74636239 -60126.22027561 entropy T*S EENTRO = 0.00287014 eigenvalues EBANDS = -2352.87294216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91104179 eV energy without entropy = -414.91391194 energy(sigma->0) = -414.91199851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.2564062E+00 (-0.5974025E-03) number of electron 674.0000011 magnetization 2.4679608 augmentation part 200.1110886 magnetization 2.1148636 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.356713 electrons x Angstroem Tr[quadrupol] -14387.093252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003723 eV added-field ion interaction -23.245218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20360E+00 rms(broyden)= 0.20360E+00 rms(prec ) = 0.24030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 22.3413 2.4685 2.4685 1.5898 1.5898 1.6430 1.6430 1.6741 1.1558 1.1558 0.8986 0.8986 0.5670 0.5670 0.6309 0.6309 0.6481 0.6481 0.5273 0.1205 0.3473 0.3473 0.3344 0.2901 0.2901 0.2886 0.2886 0.2677 0.2433 0.2509 0.2044 0.1966 0.1747 0.1636 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.40335168 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403433.08016202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24866330 PAW double counting = 61744.46449160 -60123.03356119 entropy T*S EENTRO = 0.00128808 eigenvalues EBANDS = -2361.47626247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16744794 eV energy without entropy = -415.16873602 energy(sigma->0) = -415.16787730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11984 total energy-change (2. order) :-0.4569096E+00 (-0.7835558E-03) number of electron 674.0000011 magnetization 2.2928695 augmentation part 200.1314661 magnetization 1.9868073 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.315223 electrons x Angstroem Tr[quadrupol] -14386.434007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002907 eV added-field ion interaction -20.541467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00 rms(prec ) = 0.15017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 22.4841 2.7652 2.7652 1.6212 1.6212 1.5809 1.5809 1.5974 1.0938 1.0938 1.0390 1.0390 0.7486 0.7486 0.5669 0.5669 0.6702 0.6702 0.5674 0.4390 0.1205 0.3396 0.3396 0.2931 0.2931 0.3108 0.2843 0.2843 0.2757 0.2438 0.2473 0.2044 0.1966 0.1747 0.1637 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.10791890 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403412.77219956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66530529 PAW double counting = 61751.82269750 -60130.58849318 entropy T*S EENTRO = 0.00024313 eigenvalues EBANDS = -2384.16457267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62435749 eV energy without entropy = -415.62460063 energy(sigma->0) = -415.62443854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13148 total energy-change (2. order) :-0.7168339E+00 (-0.1456097E-02) number of electron 674.0000011 magnetization 1.9991171 augmentation part 200.1545202 magnetization 1.7125284 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.247256 electrons x Angstroem Tr[quadrupol] -14385.309485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001789 eV added-field ion interaction -16.112462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80666E-01 rms(broyden)= 0.80661E-01 rms(prec ) = 0.83262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 22.7903 2.8888 2.8888 1.9439 1.6358 1.6358 1.5265 1.5265 1.1915 1.1915 0.9932 0.9932 0.8492 0.8492 0.5669 0.5669 0.6350 0.6350 0.5765 0.4749 0.1205 0.3282 0.3282 0.3243 0.3243 0.2874 0.2874 0.2922 0.2922 0.2717 0.1966 0.2044 0.2433 0.2463 0.1747 0.1637 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53804167 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403380.79348081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80453537 PAW double counting = 61758.86154152 -60137.79020900 entropy T*S EENTRO = -0.00035153 eigenvalues EBANDS = -2420.26601169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34119138 eV energy without entropy = -416.34083986 energy(sigma->0) = -416.34107421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.8392330E-01 (-0.7068886E-03) number of electron 674.0000011 magnetization 1.6711764 augmentation part 200.1690628 magnetization 1.4275428 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.181763 electrons x Angstroem Tr[quadrupol] -14384.314622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000967 eV added-field ion interaction -11.302240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68748E-01 rms(broyden)= 0.68745E-01 rms(prec ) = 0.70108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 23.0143 3.1186 3.1186 2.1360 1.6529 1.6529 1.4162 1.4162 1.2508 1.2508 1.1074 1.1074 0.8278 0.8278 0.5669 0.5669 0.6345 0.6345 0.5801 0.5801 0.1205 0.4016 0.3741 0.3741 0.3263 0.2893 0.2893 0.2979 0.2979 0.2730 0.2730 0.1966 0.2044 0.2446 0.2411 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34908551 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403351.55150601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62552598 PAW double counting = 61750.27949505 -60129.13898546 entropy T*S EENTRO = -0.00072609 eigenvalues EBANDS = -2454.29274674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42511468 eV energy without entropy = -416.42438859 energy(sigma->0) = -416.42487265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) : 0.6196415E-02 (-0.3704194E-03) number of electron 674.0000011 magnetization 1.3054514 augmentation part 200.1823598 magnetization 1.1159225 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138271 electrons x Angstroem Tr[quadrupol] -14383.652839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction -7.772765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62291E-01 rms(broyden)= 0.62290E-01 rms(prec ) = 0.63348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 23.1263 3.3795 3.3795 1.6627 1.6627 2.0642 1.3112 1.3112 1.3641 1.3641 1.3520 0.9027 0.9027 0.8026 0.8026 0.5669 0.5669 0.6474 0.6474 0.6124 0.5822 0.1205 0.3616 0.3616 0.3717 0.2881 0.2881 0.3142 0.2960 0.2960 0.2695 0.2695 0.1966 0.2044 0.2445 0.2406 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87896848 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403331.71955030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56966029 PAW double counting = 61749.62077964 -60128.46191626 entropy T*S EENTRO = -0.00104187 eigenvalues EBANDS = -2477.61056133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41891827 eV energy without entropy = -416.41787640 energy(sigma->0) = -416.41857098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12173 total energy-change (2. order) :-0.1218462E-01 (-0.7099887E-03) number of electron 674.0000011 magnetization 0.8358904 augmentation part 200.1962397 magnetization 0.6937012 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.075366 electrons x Angstroem Tr[quadrupol] -14382.601310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -3.786889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63864E-01 rms(broyden)= 0.63863E-01 rms(prec ) = 0.66623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 23.3101 5.1083 2.4130 2.4130 2.0014 1.6632 1.6632 1.3373 1.3373 1.2459 1.2459 1.0125 1.0125 0.8599 0.8599 0.5669 0.5669 0.6350 0.6350 0.6470 0.5761 0.4470 0.1205 0.3490 0.3490 0.3337 0.3255 0.2883 0.2883 0.2969 0.2969 0.1966 0.2044 0.2681 0.2681 0.2445 0.2397 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86523726 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403303.41944312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47749705 PAW double counting = 61760.81169823 -60139.70259587 entropy T*S EENTRO = -0.00161022 eigenvalues EBANDS = -2509.76662931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43110289 eV energy without entropy = -416.42949267 energy(sigma->0) = -416.43056615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12533 total energy-change (2. order) :-0.1867816E+00 (-0.1036565E-02) number of electron 674.0000011 magnetization 0.4245691 augmentation part 200.2051042 magnetization 0.3331197 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.011095 electrons x Angstroem Tr[quadrupol] -14381.334784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.491260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52275E-01 rms(broyden)= 0.52273E-01 rms(prec ) = 0.54624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 23.5833 6.3865 2.7051 2.7051 2.0125 1.6626 1.6626 1.3223 1.3223 1.3109 1.3109 1.0197 1.0197 0.8748 0.8748 0.5669 0.5669 0.6426 0.6426 0.6809 0.6420 0.5720 0.1205 0.3642 0.3642 0.3656 0.2883 0.2883 0.3169 0.3054 0.2931 0.2931 0.1966 0.2044 0.2683 0.2683 0.2445 0.2399 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16102871 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403272.52892463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22615426 PAW double counting = 61771.69759716 -60150.56943601 entropy T*S EENTRO = -0.00169692 eigenvalues EBANDS = -2543.90735010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61788445 eV energy without entropy = -416.61618753 energy(sigma->0) = -416.61731881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.1685169E+00 (-0.6819744E-03) number of electron 674.0000011 magnetization 0.1224514 augmentation part 200.2061126 magnetization 0.0849014 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.004533 electrons x Angstroem Tr[quadrupol] -14380.737504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.173652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33012E-01 rms(broyden)= 0.33011E-01 rms(prec ) = 0.35778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 23.7553 7.3398 2.8124 2.8124 2.0837 1.6622 1.6622 1.3157 1.3157 1.3400 1.3400 1.0934 1.0934 0.8574 0.8574 0.5669 0.5669 0.7298 0.7298 0.6446 0.6446 0.5706 0.4285 0.1205 0.3564 0.3564 0.3498 0.2882 0.2882 0.3176 0.1966 0.2044 0.2948 0.2948 0.2754 0.2754 0.2592 0.2445 0.2399 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82594378 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403259.74204630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04536750 PAW double counting = 61774.96985741 -60153.78764363 entropy T*S EENTRO = -0.00155719 eigenvalues EBANDS = -2557.40106604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78640140 eV energy without entropy = -416.78484421 energy(sigma->0) = -416.78588233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.4283682E-01 (-0.5093795E-03) number of electron 674.0000011 magnetization -0.0488971 augmentation part 200.2039685 magnetization -0.0393910 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.006107 electrons x Angstroem Tr[quadrupol] -14380.432249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.215769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26162E-01 rms(broyden)= 0.26162E-01 rms(prec ) = 0.28351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 23.8780 7.9206 2.7505 2.7505 2.3172 1.6620 1.6620 1.3144 1.3144 1.2897 1.2897 1.3168 1.3168 0.8695 0.8695 0.7633 0.7633 0.5669 0.5669 0.6388 0.6388 0.5632 0.5632 0.1205 0.3646 0.3646 0.3671 0.2884 0.2884 0.3230 0.3230 0.2956 0.2956 0.1966 0.2044 0.2696 0.2696 0.2445 0.2398 0.2509 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86806018 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403254.25348989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00671846 PAW double counting = 61774.83948791 -60153.63414624 entropy T*S EENTRO = -0.00160147 eigenvalues EBANDS = -2562.95901025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82923822 eV energy without entropy = -416.82763674 energy(sigma->0) = -416.82870439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.3666252E-01 (-0.2435534E-03) number of electron 674.0000011 magnetization -0.1382754 augmentation part 200.1996266 magnetization -0.0968858 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.000936 electrons x Angstroem Tr[quadrupol] -14380.362762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.030274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22306E-01 rms(broyden)= 0.22306E-01 rms(prec ) = 0.23819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 23.9960 8.4488 2.7014 2.7014 2.6347 1.6623 1.6623 1.3156 1.3156 1.3158 1.3158 1.4410 1.3611 0.9014 0.9014 0.8368 0.8368 0.5669 0.5669 0.6437 0.6437 0.5803 0.5803 0.4537 0.1205 0.3613 0.3613 0.3570 0.2884 0.2884 0.3217 0.3083 0.2932 0.2932 0.1966 0.2044 0.2700 0.2700 0.2398 0.2445 0.2472 0.1747 0.1637 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62201848 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403254.11189255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98044019 PAW double counting = 61773.19085996 -60151.98681234 entropy T*S EENTRO = -0.00151714 eigenvalues EBANDS = -2562.86374043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86590074 eV energy without entropy = -416.86438360 energy(sigma->0) = -416.86539503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.3873670E-01 (-0.2533205E-03) number of electron 674.0000011 magnetization -0.2168309 augmentation part 200.1923690 magnetization -0.1596578 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.014079 electrons x Angstroem Tr[quadrupol] -14380.376131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.455377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16548E-01 rms(broyden)= 0.16548E-01 rms(prec ) = 0.17464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 24.3475 9.0393 2.8635 1.6186 1.6186 2.0805 2.0805 1.6239 1.1453 1.1453 1.1778 1.1778 1.1372 0.7209 0.7209 0.7035 0.7035 0.5847 0.5847 0.5676 0.1065 0.4331 0.4331 0.1634 0.1678 0.1747 0.2781 0.2781 0.1967 0.2045 0.3512 0.3266 0.3266 0.2948 0.2948 0.2702 0.2702 0.2461 0.2424 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19690940 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403256.37569875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96131101 PAW double counting = 61770.24137479 -60149.02368733 entropy T*S EENTRO = -0.00143310 eigenvalues EBANDS = -2560.20815653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90463744 eV energy without entropy = -416.90320434 energy(sigma->0) = -416.90415974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.3896697E-01 (-0.2463341E-03) number of electron 674.0000011 magnetization -0.1194999 augmentation part 200.1875047 magnetization -0.0497239 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.040418 electrons x Angstroem Tr[quadrupol] -14380.506141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.307310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15213E-01 rms(broyden)= 0.15212E-01 rms(prec ) = 0.16363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 24.1917 10.2463 2.8835 2.3048 2.3048 1.6255 1.6255 1.5421 1.1515 1.1515 1.1886 1.1886 1.1646 0.7640 0.7640 0.7179 0.7179 0.5853 0.5853 0.5939 0.1096 0.4512 0.4512 0.3748 0.1634 0.1678 0.1747 0.2771 0.2771 0.3404 0.3285 0.3285 0.1967 0.2044 0.2890 0.2890 0.2773 0.2686 0.2426 0.2453 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34493483 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403261.38185233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94293381 PAW double counting = 61763.24604756 -60142.01083336 entropy T*S EENTRO = -0.00136106 eigenvalues EBANDS = -2554.38821694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94360441 eV energy without entropy = -416.94224335 energy(sigma->0) = -416.94315072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.4834309E-01 (-0.9235148E-04) number of electron 674.0000011 magnetization -0.0492625 augmentation part 200.1839930 magnetization -0.0046054 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.047155 electrons x Angstroem Tr[quadrupol] -14380.467586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -1.525239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11785E-01 rms(broyden)= 0.11785E-01 rms(prec ) = 0.13957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 24.1234 10.7593 2.9395 2.3197 2.3197 1.6298 1.6298 1.6348 1.2249 1.2249 1.1529 1.1529 1.0647 1.0647 0.7110 0.7110 0.7055 0.5889 0.5889 0.6032 0.5305 0.4462 0.4462 0.1152 0.3670 0.1634 0.1678 0.1746 0.2772 0.2772 0.3271 0.3271 0.1967 0.2044 0.3158 0.2920 0.2796 0.2796 0.2673 0.2452 0.2428 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12698880 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403261.84058065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90304331 PAW double counting = 61763.13798486 -60141.90357936 entropy T*S EENTRO = -0.00149961 eigenvalues EBANDS = -2553.71904795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99194750 eV energy without entropy = -416.99044789 energy(sigma->0) = -416.99144763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.2722629E-01 (-0.3645557E-04) number of electron 674.0000011 magnetization -0.0389680 augmentation part 200.1828212 magnetization -0.0140752 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.054721 electrons x Angstroem Tr[quadrupol] -14380.498453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -1.769947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93891E-02 rms(broyden)= 0.93888E-02 rms(prec ) = 0.11918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 24.1012 10.9977 3.0399 2.3372 2.3372 1.6270 1.6270 1.7794 1.3483 1.3483 1.1102 1.1102 1.1128 1.1128 0.7401 0.7401 0.5884 0.5884 0.6449 0.6449 0.6189 0.4840 0.4639 0.1154 0.3850 0.1635 0.1678 0.1746 0.2770 0.2770 0.3342 0.3342 0.3320 0.1967 0.2044 0.3127 0.2908 0.2776 0.2776 0.2669 0.2428 0.2452 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88225775 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403263.15183805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88057411 PAW double counting = 61763.34593374 -60142.11413077 entropy T*S EENTRO = -0.00156015 eigenvalues EBANDS = -2552.16515351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01917379 eV energy without entropy = -417.01761364 energy(sigma->0) = -417.01865374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) :-0.1834836E-01 (-0.2043739E-04) number of electron 674.0000011 magnetization -0.0480004 augmentation part 200.1824335 magnetization -0.0294665 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.064598 electrons x Angstroem Tr[quadrupol] -14380.574244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.089426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79681E-02 rms(broyden)= 0.79677E-02 rms(prec ) = 0.10577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 24.0274 11.4231 3.2620 1.6291 1.6291 2.3744 2.2049 2.2049 1.5275 1.5275 1.0984 1.0984 1.1641 1.1641 0.7559 0.7559 0.7278 0.7278 0.5901 0.5901 0.6012 0.5341 0.1150 0.4281 0.4281 0.3772 0.1635 0.1678 0.1747 0.2779 0.2779 0.3323 0.3323 0.3313 0.1967 0.2044 0.2925 0.2925 0.2712 0.2712 0.2450 0.2445 0.2427 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56274407 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403265.12296847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86601172 PAW double counting = 61762.64526097 -60141.41657694 entropy T*S EENTRO = -0.00161316 eigenvalues EBANDS = -2549.87512342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03752215 eV energy without entropy = -417.03590899 energy(sigma->0) = -417.03698443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.1252599E-01 (-0.1880966E-04) number of electron 674.0000011 magnetization 0.0134143 augmentation part 200.1823526 magnetization 0.0295490 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.076386 electrons x Angstroem Tr[quadrupol] -14380.645445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -3.154415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58484E-02 rms(broyden)= 0.58479E-02 rms(prec ) = 0.76656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 14.7414 9.6924 2.7801 2.1748 1.9764 1.3079 1.3079 1.7261 1.4149 1.4149 1.0901 1.0901 0.8088 0.8088 0.7565 0.7565 0.6117 0.6117 0.5376 0.5317 0.1141 0.3986 0.3986 0.3571 0.3571 0.1634 0.1677 0.1745 0.2039 0.3216 0.2624 0.2624 0.2936 0.2936 0.2801 0.2693 0.2363 0.2518 0.2456 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49770674 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403267.54748972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85673592 PAW double counting = 61761.74405886 -60140.51687562 entropy T*S EENTRO = -0.00162305 eigenvalues EBANDS = -2546.38730436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05004813 eV energy without entropy = -417.04842508 energy(sigma->0) = -417.04950712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8883 total energy-change (2. order) : 0.1748795E-03 (-0.5017762E-05) number of electron 674.0000011 magnetization -0.0196276 augmentation part 200.1833654 magnetization -0.0167296 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.074777 electrons x Angstroem Tr[quadrupol] -14380.599991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -3.980428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26767E-02 rms(broyden)= 0.26762E-02 rms(prec ) = 0.30274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 14.8200 10.1728 3.1623 2.1729 2.0811 1.8029 1.8029 1.2801 1.2801 1.3884 1.0608 1.0608 0.9942 0.7747 0.7747 0.7212 0.7212 0.6126 0.5739 0.5193 0.0984 0.4393 0.4025 0.3710 0.3710 0.1635 0.1677 0.1744 0.3436 0.2040 0.2653 0.2653 0.3108 0.2906 0.2906 0.2766 0.2710 0.2363 0.2495 0.2462 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67170079 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403267.44658898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85818121 PAW double counting = 61761.38447120 -60140.14904727 entropy T*S EENTRO = -0.00159872 eigenvalues EBANDS = -2545.67173458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04987325 eV energy without entropy = -417.04827454 energy(sigma->0) = -417.04934035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8695 total energy-change (2. order) :-0.3806103E-02 (-0.6618757E-05) number of electron 674.0000011 magnetization -0.0296794 augmentation part 200.1836858 magnetization -0.0227865 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.082427 electrons x Angstroem Tr[quadrupol] -14380.659998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -4.387613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24975E-02 rms(broyden)= 0.24972E-02 rms(prec ) = 0.30112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 14.8321 10.6634 3.6148 2.1603 2.0499 1.8225 1.8225 1.3185 1.3185 1.3825 1.0509 1.0509 1.0823 0.8998 0.8998 0.7587 0.7587 0.5999 0.5999 0.5470 0.1016 0.4497 0.4497 0.3977 0.3589 0.3589 0.1635 0.1677 0.1744 0.2037 0.3304 0.2690 0.2690 0.3108 0.2921 0.2809 0.2809 0.2699 0.2354 0.2489 0.2441 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26448045 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403268.90371094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85576211 PAW double counting = 61761.36573284 -60140.13599481 entropy T*S EENTRO = -0.00160493 eigenvalues EBANDS = -2543.80308717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05367936 eV energy without entropy = -417.05207443 energy(sigma->0) = -417.05314438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7948 total energy-change (2. order) :-0.1398956E-02 (-0.3813806E-05) number of electron 674.0000011 magnetization -0.0220203 augmentation part 200.1838194 magnetization -0.0134171 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.086087 electrons x Angstroem Tr[quadrupol] -14380.693327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -4.582431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23149E-02 rms(broyden)= 0.23146E-02 rms(prec ) = 0.26163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 14.6830 11.1592 3.8720 2.2456 1.9326 1.7918 1.7918 1.2947 1.2947 1.5575 1.3050 1.0495 1.0495 0.9659 0.7659 0.7659 0.7909 0.6472 0.6472 0.5618 0.5284 0.0980 0.4362 0.4004 0.1635 0.1677 0.1744 0.3635 0.3635 0.2036 0.3527 0.2687 0.2687 0.3153 0.3153 0.2334 0.2922 0.2831 0.2792 0.2704 0.2430 0.2488 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06964507 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403269.72711157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85571682 PAW double counting = 61761.16985261 -60139.94329733 entropy T*S EENTRO = -0.00159550 eigenvalues EBANDS = -2542.78303151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05507831 eV energy without entropy = -417.05348281 energy(sigma->0) = -417.05454648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7159 total energy-change (2. order) :-0.7075155E-03 (-0.1828708E-05) number of electron 674.0000011 magnetization -0.0115946 augmentation part 200.1836400 magnetization -0.0047786 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.088001 electrons x Angstroem Tr[quadrupol] -14380.712193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -4.684341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18960E-02 rms(broyden)= 0.18957E-02 rms(prec ) = 0.21129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 14.3772 11.6130 4.1170 2.2626 1.9827 1.7688 1.7688 1.2603 1.2603 1.5815 1.5815 1.0647 1.0647 0.9711 0.8256 0.8256 0.7658 0.7658 0.6213 0.5613 0.5613 0.0927 0.4892 0.4089 0.1635 0.1677 0.1745 0.3642 0.3642 0.3707 0.2036 0.3585 0.2693 0.2693 0.3120 0.2336 0.2962 0.2962 0.2831 0.2758 0.2710 0.2426 0.2488 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96772540 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403270.25303581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85620714 PAW double counting = 61761.20670960 -60139.98025685 entropy T*S EENTRO = -0.00159949 eigenvalues EBANDS = -2542.15627891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05578583 eV energy without entropy = -417.05418634 energy(sigma->0) = -417.05525266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6630 total energy-change (2. order) :-0.3034359E-03 (-0.8655939E-06) number of electron 674.0000011 magnetization -0.0035512 augmentation part 200.1833565 magnetization 0.0006605 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.089532 electrons x Angstroem Tr[quadrupol] -14380.729477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -4.765821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14097E-02 rms(broyden)= 0.14093E-02 rms(prec ) = 0.16136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 10.5696 10.5696 4.0656 1.9596 1.9596 1.8130 1.8130 1.2955 1.2955 1.3754 1.0397 1.0397 0.9306 0.9306 0.6843 0.6843 0.6775 0.6068 0.5896 0.5221 0.0956 0.4196 0.1635 0.1744 0.1676 0.3751 0.3678 0.3265 0.3265 0.2694 0.2694 0.3087 0.2434 0.2434 0.2472 0.2661 0.2661 0.2899 0.2887 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88623733 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403270.73404515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85714174 PAW double counting = 61761.49304660 -60140.26588976 entropy T*S EENTRO = -0.00160943 eigenvalues EBANDS = -2541.59571369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05608926 eV energy without entropy = -417.05447983 energy(sigma->0) = -417.05555279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5977 total energy-change (2. order) :-0.1208834E-03 (-0.3506192E-06) number of electron 674.0000011 magnetization -0.0042894 augmentation part 200.1832371 magnetization -0.0020101 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.090716 electrons x Angstroem Tr[quadrupol] -14380.745320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -4.828857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86441E-03 rms(broyden)= 0.86382E-03 rms(prec ) = 0.98277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 10.5788 10.5788 4.2049 2.0507 2.0507 1.8531 1.8531 1.2819 1.2819 1.4296 1.0640 1.0640 0.9496 0.9496 0.7408 0.6926 0.6926 0.6252 0.5959 0.5305 0.0956 0.4204 0.3889 0.3889 0.1635 0.1744 0.1676 0.3650 0.3273 0.2716 0.2716 0.3096 0.3096 0.2911 0.2765 0.2765 0.2647 0.2579 0.2428 0.2428 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82319524 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.13011198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85807884 PAW double counting = 61761.73301771 -60140.50532561 entropy T*S EENTRO = -0.00160379 eigenvalues EBANDS = -2541.13820366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05621015 eV energy without entropy = -417.05460636 energy(sigma->0) = -417.05567555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.9033449E-04 (-0.2011971E-06) number of electron 674.0000011 magnetization -0.0118930 augmentation part 200.1832927 magnetization -0.0096588 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.091759 electrons x Angstroem Tr[quadrupol] -14380.743840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -5.158164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65281E-03 rms(broyden)= 0.65204E-03 rms(prec ) = 0.75301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 10.7930 10.7930 4.4613 2.0824 2.0824 1.8922 1.8922 1.2881 1.2881 1.6664 1.0180 1.0180 1.0354 1.0354 0.8318 0.7216 0.7216 0.6479 0.6011 0.5374 0.4850 0.0969 0.4171 0.4050 0.1635 0.1676 0.1747 0.3659 0.3334 0.3334 0.2713 0.2713 0.3111 0.2979 0.2776 0.2766 0.2654 0.2654 0.2398 0.2398 0.2483 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49388231 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.40946836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85848766 PAW double counting = 61761.79312971 -60140.56511605 entropy T*S EENTRO = -0.00160359 eigenvalues EBANDS = -2540.53035525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05630048 eV energy without entropy = -417.05469690 energy(sigma->0) = -417.05576595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5652 total energy-change (2. order) :-0.2128163E-03 (-0.3518615E-06) number of electron 674.0000011 magnetization -0.0044070 augmentation part 200.1835548 magnetization -0.0009908 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.092789 electrons x Angstroem Tr[quadrupol] -14380.724669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -5.769764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78092E-03 rms(broyden)= 0.78028E-03 rms(prec ) = 0.89313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 10.7769 10.7769 4.5595 2.3400 1.8695 1.8695 1.9241 1.9241 1.3546 1.3546 1.2433 1.0525 1.0525 0.9022 0.9022 0.7124 0.7124 0.6500 0.6289 0.5925 0.5296 0.0983 0.4158 0.4069 0.3832 0.1636 0.1676 0.1747 0.3635 0.3432 0.2747 0.2747 0.2190 0.3209 0.3089 0.2979 0.2858 0.2655 0.2655 0.2610 0.2408 0.2448 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.88227641 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.58488076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85813228 PAW double counting = 61761.70149072 -60140.47254888 entropy T*S EENTRO = -0.00159892 eigenvalues EBANDS = -2539.74412723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05651330 eV energy without entropy = -417.05491438 energy(sigma->0) = -417.05598033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) :-0.9717592E-04 (-0.1548547E-06) number of electron 674.0000011 magnetization -0.0019949 augmentation part 200.1834236 magnetization -0.0005170 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.093294 electrons x Angstroem Tr[quadrupol] -14380.716000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -6.079529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38296E-03 rms(broyden)= 0.38166E-03 rms(prec ) = 0.45500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 10.7605 10.7605 4.8010 2.6643 2.0954 1.9047 1.9047 1.3736 1.3736 1.7687 1.2624 1.0441 1.0441 0.8982 0.8982 0.7635 0.7197 0.7197 0.6413 0.5940 0.0939 0.5196 0.4714 0.4135 0.4135 0.1636 0.1676 0.1747 0.3648 0.2117 0.3330 0.3330 0.2706 0.2706 0.3138 0.2982 0.2922 0.2922 0.2645 0.2616 0.2578 0.2402 0.2430 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57250923 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.74369676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85832167 PAW double counting = 61761.76858220 -60140.53912703 entropy T*S EENTRO = -0.00160718 eigenvalues EBANDS = -2539.27633569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05661047 eV energy without entropy = -417.05500330 energy(sigma->0) = -417.05607475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4817 total energy-change (2. order) :-0.5018968E-04 (-0.1449766E-06) number of electron 674.0000011 magnetization -0.0007045 augmentation part 200.1834001 magnetization 0.0002435 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.092143 electrons x Angstroem Tr[quadrupol] -14380.917366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -2.155602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11912E-02 rms(broyden)= 0.11907E-02 rms(prec ) = 0.17498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 10.8299 5.6939 4.2591 2.9369 2.0099 1.7437 1.2036 1.2036 1.5190 1.5190 0.9217 0.9217 0.9636 0.8299 0.7594 0.6979 0.6979 0.0300 0.5776 0.5776 0.4507 0.4280 0.1675 0.1635 0.4005 0.3710 0.3710 0.2094 0.2993 0.2993 0.3198 0.2685 0.2685 0.3048 0.2854 0.2362 0.2425 0.2491 0.2646 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49644224 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.88381329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85854262 PAW double counting = 61761.79792049 -60140.56833187 entropy T*S EENTRO = -0.00160269 eigenvalues EBANDS = -2543.06056127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05666066 eV energy without entropy = -417.05505798 energy(sigma->0) = -417.05612644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2924 total energy-change (2. order) : 0.2023349E-05 (-0.2494344E-07) number of electron 674.0000011 magnetization -0.0007045 augmentation part 200.1834001 magnetization 0.0002435 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.091771 electrons x Angstroem Tr[quadrupol] -14381.002099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -0.504030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14801569 Ewald energy TEWEN = 353368.35410978 -Hartree energ DENC = -403271.90887171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85860452 PAW double counting = 61761.82544931 -60140.59594241 entropy T*S EENTRO = -0.00160237 eigenvalues EBANDS = -2544.68705477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05665864 eV energy without entropy = -417.05505627 energy(sigma->0) = -417.05612452 -------------------------------------------------------------------------------------------------------- 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 -73.8711 2 -73.8653 3 -73.8664 4 -73.8763 5 -73.8767 6 -73.8823 7 -73.8730 8 -73.8872 9 -73.8815 10 -73.8603 11 -73.8693 12 -73.8586 13 -73.8794 14 -73.8683 15 -73.8761 16 -73.8639 17 -74.3777 18 -74.4006 19 -74.3845 20 -74.3865 21 -74.3791 22 -74.4029 23 -74.3890 24 -74.4143 25 -74.3927 26 -74.3873 27 -74.3894 28 -74.3827 29 -74.4000 30 -74.3876 31 -74.3970 32 -74.4049 33 -74.4228 34 -74.3879 35 -74.4175 36 -74.3857 37 -74.3812 38 -74.3685 39 -74.3863 40 -74.3801 41 -74.4010 42 -74.3957 43 -74.3977 44 -74.3934 45 -74.3842 46 -74.3930 47 -74.4122 48 -74.3790 49 -73.8967 50 -73.8441 51 -73.9123 52 -73.8724 53 -73.9344 54 -73.8382 55 -73.8861 56 -73.8665 57 -73.8701 58 -73.8623 59 -73.8588 60 -73.8908 61 -73.8791 62 -73.9466 63 -73.8539 64 -73.8594 65 -40.2941 66 -39.7683 67 -39.8107 68 -40.1183 69 -76.8709 70 -76.3302 71 -76.3078 72 -76.4717 73 -94.7354 E-fermi : -0.2183 XC(G=0): -5.1386 alpha+bet : -5.3845 Fermi energy: -0.2182768085 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2772 1.00000 2 -21.3361 1.00000 3 -20.8833 1.00000 4 -20.6990 1.00000 5 -10.5359 1.00000 6 -9.8358 1.00000 7 -9.4133 1.00000 8 -8.6857 1.00000 9 -8.4593 1.00000 10 -7.9986 1.00000 11 -7.9966 1.00000 12 -7.9941 1.00000 13 -7.9878 1.00000 14 -7.9855 1.00000 15 -7.9816 1.00000 16 -7.3517 1.00000 17 -7.3031 1.00000 18 -7.0654 1.00000 19 -7.0634 1.00000 20 -7.0587 1.00000 21 -6.9246 1.00000 22 -6.9207 1.00000 23 -6.9176 1.00000 24 -6.9155 1.00000 25 -6.9096 1.00000 26 -6.9051 1.00000 27 -6.8934 1.00000 28 -6.8924 1.00000 29 -6.8893 1.00000 30 -6.7650 1.00000 31 -6.5512 1.00000 32 -6.5138 1.00000 33 -6.4605 1.00000 34 -6.4573 1.00000 35 -6.4567 1.00000 36 -6.1793 1.00000 37 -6.1729 1.00000 38 -6.1676 1.00000 39 -6.1604 1.00000 40 -6.1485 1.00000 41 -6.1457 1.00000 42 -6.1446 1.00000 43 -6.1439 1.00000 44 -6.1428 1.00000 45 -6.1399 1.00000 46 -6.1370 1.00000 47 -6.1358 1.00000 48 -6.1338 1.00000 49 -6.1292 1.00000 50 -6.1278 1.00000 51 -6.0545 1.00000 52 -6.0442 1.00000 53 -6.0400 1.00000 54 -5.9984 1.00000 55 -5.9909 1.00000 56 -5.9892 1.00000 57 -5.9885 1.00000 58 -5.9843 1.00000 59 -5.9801 1.00000 60 -5.8523 1.00000 61 -5.8085 1.00000 62 -5.7895 1.00000 63 -5.7841 1.00000 64 -5.7828 1.00000 65 -5.7762 1.00000 66 -5.7094 1.00000 67 -5.6778 1.00000 68 -5.6668 1.00000 69 -5.6620 1.00000 70 -5.6617 1.00000 71 -5.6571 1.00000 72 -5.6508 1.00000 73 -5.3496 1.00000 74 -5.3187 1.00000 75 -5.3180 1.00000 76 -5.3135 1.00000 77 -5.3118 1.00000 78 -5.3073 1.00000 79 -5.2663 1.00000 80 -5.2215 1.00000 81 -5.2174 1.00000 82 -5.1759 1.00000 83 -5.1650 1.00000 84 -5.1643 1.00000 85 -5.1514 1.00000 86 -5.1480 1.00000 87 -5.1440 1.00000 88 -5.1281 1.00000 89 -5.1164 1.00000 90 -5.1123 1.00000 91 -5.1099 1.00000 92 -5.1031 1.00000 93 -5.1025 1.00000 94 -5.0665 1.00000 95 -4.7275 1.00000 96 -4.7154 1.00000 97 -4.7035 1.00000 98 -4.6993 1.00000 99 -4.6947 1.00000 100 -4.6895 1.00000 101 -4.6610 1.00000 102 -4.6560 1.00000 103 -4.6488 1.00000 104 -4.6461 1.00000 105 -4.6427 1.00000 106 -4.6402 1.00000 107 -4.6383 1.00000 108 -4.6354 1.00000 109 -4.6341 1.00000 110 -4.6316 1.00000 111 -4.6222 1.00000 112 -4.6057 1.00000 113 -4.5208 1.00000 114 -4.5109 1.00000 115 -4.5085 1.00000 116 -4.5048 1.00000 117 -4.5025 1.00000 118 -4.5012 1.00000 119 -4.2914 1.00000 120 -4.2462 1.00000 121 -4.2248 1.00000 122 -4.2173 1.00000 123 -4.2155 1.00000 124 -4.2012 1.00000 125 -4.1976 1.00000 126 -4.1936 1.00000 127 -4.1888 1.00000 128 -4.1238 1.00000 129 -4.1195 1.00000 130 -4.1145 1.00000 131 -4.0847 1.00000 132 -4.0731 1.00000 133 -4.0681 1.00000 134 -4.0639 1.00000 135 -4.0582 1.00000 136 -4.0420 1.00000 137 -4.0388 1.00000 138 -4.0173 1.00000 139 -3.9161 1.00000 140 -3.9096 1.00000 141 -3.9063 1.00000 142 -3.9023 1.00000 143 -3.8940 1.00000 144 -3.8921 1.00000 145 -3.8911 1.00000 146 -3.8866 1.00000 147 -3.8629 1.00000 148 -3.7836 1.00000 149 -3.7821 1.00000 150 -3.7264 1.00000 151 -3.6824 1.00000 152 -3.6803 1.00000 153 -3.6732 1.00000 154 -3.6658 1.00000 155 -3.6604 1.00000 156 -3.6468 1.00000 157 -3.6023 1.00000 158 -3.6004 1.00000 159 -3.5910 1.00000 160 -3.4663 1.00000 161 -3.4281 1.00000 162 -3.4234 1.00000 163 -3.4210 1.00000 164 -3.4152 1.00000 165 -3.4121 1.00000 166 -3.4064 1.00000 167 -3.3346 1.00000 168 -3.3224 1.00000 169 -3.3178 1.00000 170 -3.3125 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VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.521E+01 -.370E-04 0.201E-03 -.144E-01 ----------------------------------------------------------------------------------------------- -.754E+02 -.386E+02 -.143E+02 -.199E-12 -.426E-12 0.246E-10 0.754E+02 0.386E+02 0.107E+02 -.179E-02 0.715E-03 0.364E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99933 6.36541 0.02047 0.011408 -0.002851 -0.014250 9.61747 8.76415 0.01878 -0.001396 0.004825 -0.011735 8.23050 6.36564 0.02087 -0.002485 -0.000575 -0.040875 6.84068 8.76524 0.02827 0.002309 0.004199 -0.025301 12.38388 3.96493 0.02246 0.005984 -0.003372 -0.022880 11.00069 1.56112 0.03538 -0.000313 -0.005168 -0.020180 9.61552 3.96356 0.02527 0.007081 -0.004388 -0.034411 2.68620 1.56462 0.02521 -0.000739 -0.004324 -0.024246 15.15668 8.76532 0.03190 0.003282 -0.001305 -0.013883 13.76912 6.36703 0.01612 -0.000120 -0.001270 -0.014532 12.38481 8.76490 0.02280 0.004216 -0.006473 -0.000364 5.45621 6.36562 0.01432 -0.003948 -0.000262 -0.030198 8.22787 1.56106 0.02917 0.005243 -0.007184 -0.022928 6.84463 3.96167 0.01995 -0.005851 0.001083 -0.046614 5.45815 1.56164 0.02545 -0.004032 -0.005571 -0.016346 4.07012 3.96269 0.01368 -0.001877 0.000672 -0.031379 12.38597 7.16117 2.31994 -0.003128 -0.006619 -0.008062 11.00396 4.75720 2.31769 -0.005076 -0.002153 -0.026875 9.61846 7.16351 2.31401 -0.002245 0.012912 -0.028774 13.76941 4.75994 2.30554 0.009962 -0.002528 -0.009742 11.00224 9.55878 2.32558 -0.009065 0.000885 -0.007781 4.07293 2.35862 2.31633 0.007542 0.013962 -0.004935 8.23183 9.56625 2.31319 0.000514 -0.001004 0.002934 12.38892 2.35634 2.32379 0.012395 0.004869 -0.021293 8.23035 4.75806 2.30605 -0.007369 0.006345 -0.039964 6.84051 7.16211 2.30871 0.000569 -0.003343 -0.016347 5.45324 4.75744 2.29673 0.004922 0.002753 0.003161 15.15583 7.16018 2.31443 0.008540 -0.006407 -0.010644 9.61728 2.35292 2.32233 -0.000574 0.001449 -0.030175 13.77053 9.55815 2.32876 0.003990 0.006805 -0.011511 6.84307 2.35489 2.31865 -0.010733 0.003659 -0.025829 16.54391 9.55554 2.33729 0.000561 -0.001776 -0.018016 5.45205 3.14633 4.55855 0.031892 0.026567 0.000098 4.06255 5.55239 4.54323 0.016961 0.006612 0.001966 2.67700 3.14968 4.57015 0.029891 0.012365 0.002936 12.38126 5.55070 4.57234 0.002405 -0.004504 -0.019214 6.83997 0.75088 4.58808 0.018053 0.018690 -0.020239 11.00064 7.95660 4.58596 0.000339 0.011210 -0.022642 4.06997 0.75882 4.58544 0.001978 0.004197 -0.027525 13.77114 7.96233 4.57934 0.006526 -0.010323 -0.002084 9.62429 5.55849 4.55290 0.008784 -0.038003 -0.042939 8.23846 3.14607 4.55233 -0.012261 0.023026 0.011873 6.84338 5.55831 4.53451 -0.021749 -0.027147 -0.023126 11.01197 3.13929 4.57413 -0.039574 0.028321 -0.016790 8.22952 7.98425 4.55318 -0.001771 0.003020 -0.059842 1.29945 0.75478 4.59155 -0.004254 0.006440 -0.022472 5.45737 7.95676 4.58391 -0.003128 -0.019415 -0.014433 9.61844 0.74898 4.59399 -0.014376 0.022317 -0.025571 6.83968 3.94115 6.80216 0.001408 -0.004020 -0.007673 5.45340 1.54454 6.88792 0.010374 0.009389 -0.032709 4.04875 3.93920 6.82467 0.033511 0.013132 0.048686 8.22907 1.54525 6.87373 0.003927 0.034704 0.020004 5.45219 6.35449 6.82030 0.001685 -0.007228 0.047368 15.15206 8.75088 6.89669 0.003044 0.019819 -0.024540 13.75335 6.35808 6.84162 0.002188 0.001219 0.015826 12.38263 8.75366 6.89327 0.006041 0.019335 -0.013301 2.67726 1.54597 6.88961 0.010113 0.011756 -0.014384 12.38236 3.94984 6.88244 -0.024388 0.003314 -0.041960 10.99814 1.54684 6.89898 -0.004355 0.018876 -0.043810 9.63169 3.94847 6.82748 -0.018382 -0.003301 0.029537 9.61701 8.76473 6.88559 0.006641 -0.000729 -0.021424 8.24935 6.39409 6.77469 -0.021339 -0.072544 0.041370 6.84465 8.76058 6.88870 -0.013782 -0.000762 -0.030822 11.00344 6.35850 6.88562 -0.004300 -0.018804 -0.051669 8.29944 4.11255 9.42736 -0.122907 -0.104630 -0.369267 8.34895 5.46476 8.67289 -0.400816 0.175453 0.354785 5.53842 4.85781 9.58712 0.133600 -0.003470 0.077263 4.75070 6.19293 9.56159 -0.073758 0.086243 0.118814 7.77834 4.94756 9.34012 0.401616 0.128165 -0.385386 4.71731 5.26947 9.25426 -0.058749 0.051801 0.030497 8.46525 3.20410 10.99662 -0.349919 -0.147451 0.611263 6.34781 4.36433 11.71126 -0.108476 -0.253290 -0.061275 7.79002 4.37819 11.56431 0.537743 -0.018196 0.606786 ----------------------------------------------------------------------------------- total drift: -0.000336 0.000073 0.007976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7921387137 eV energy without entropy= -454.7905363455 energy(sigma->0) = -454.79160459 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.376 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.202 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.374 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.204 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.839 21 0.365 0.273 7.198 7.836 22 0.366 0.275 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.367 0.275 7.196 7.838 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.839 28 0.365 0.274 7.199 7.838 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.198 7.836 31 0.366 0.274 7.197 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.276 7.194 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.195 7.838 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.272 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.368 0.275 7.198 7.841 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.199 7.842 44 0.367 0.275 7.199 7.840 45 0.367 0.275 7.202 7.845 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.834 48 0.365 0.273 7.198 7.837 49 0.369 0.214 7.218 7.801 50 0.374 0.213 7.206 7.793 51 0.369 0.214 7.209 7.791 52 0.375 0.214 7.203 7.792 53 0.366 0.216 7.209 7.791 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.213 7.203 7.791 60 0.378 0.219 7.212 7.809 61 0.376 0.216 7.202 7.794 62 0.386 0.230 7.221 7.838 63 0.375 0.214 7.205 7.793 64 0.374 0.214 7.205 7.793 65 1.159 0.680 0.372 2.210 66 1.135 0.657 0.327 2.120 67 1.166 0.637 0.352 2.156 68 1.179 0.631 0.353 2.163 69 0.150 0.636 0.000 0.786 70 0.148 0.639 0.000 0.787 71 0.154 0.625 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.524 0.689 0.109 1.323 -------------------------------------------------- tot 29.48 21.47 462.40 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5955.312 User time (sec): 4816.625 System time (sec): 1138.688 Elapsed time (sec): 5961.659 Maximum memory used (kb): 216780. Average memory used (kb): N/A Minor page faults: 151327 Major page faults: 0 Voluntary context switches: 3319