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 2024.09.20 03:51:22 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 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 22 2.80 23 2.80 9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.77 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 23 2.78 43 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 46 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77 19 2.78 64 2.79 62 2.80 60 2.83 42 0.576 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.82 60 2.82 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 41 2.77 29 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77 23 2.78 61 2.79 63 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.78 26 2.78 46 2.79 28 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 59 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.61 67 2.77 51 2.78 49 2.79 55 2.79 43 2.80 47 2.80 62 2.80 54 2.81 34 2.81 63 2.81 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.79 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 39 2.80 46 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 0.99 60 2.54 66 0.459 0.586 0.311- 69 1.05 62 2.24 67 0.239 0.534 0.325- 70 1.03 68 1.60 53 2.77 68 0.138 0.699 0.328- 70 0.98 67 1.60 53 2.61 69 0.455 0.597 0.347- 66 1.05 70 0.149 0.616 0.312- 68 0.98 67 1.03 71 0.625 0.340 0.352- 65 0.99 72 0.372 0.426 0.355- 73 0.479 0.458 0.373- 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 : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658127600 0.660979380 0.001683280 0.408146740 0.911209110 0.001645800 0.408246420 0.661093480 0.002021000 0.158164340 0.911092780 0.002038690 0.908055430 0.410965770 0.001649500 0.908106980 0.161213750 0.001676610 0.658306370 0.411049060 0.001769910 0.158043960 0.161165230 0.001485850 0.908221440 0.911132590 0.002065830 0.908005550 0.661153250 0.001848250 0.658020880 0.911109930 0.001849700 0.158248990 0.661072380 0.001946670 0.658227020 0.161129470 0.001746090 0.408298410 0.411083270 0.002052170 0.408174230 0.161005730 0.001860400 0.158241330 0.410917410 0.001849190 0.741561950 0.744126040 0.080741060 0.741487770 0.493979630 0.080803390 0.491211080 0.744505000 0.080765920 0.991676010 0.494185830 0.080554240 0.491552430 0.994052040 0.080865650 0.241725720 0.244089980 0.080704080 0.241693190 0.994141170 0.080615780 0.991674330 0.243758530 0.080612270 0.490929360 0.494571390 0.081138660 0.241290320 0.743793350 0.081446930 0.241511760 0.494314250 0.081107090 0.992102540 0.743877400 0.081193750 0.741685460 0.243997660 0.080787000 0.741565930 0.993918710 0.080832740 0.491456180 0.244118710 0.080867770 0.992242900 0.992946230 0.081196790 0.325754630 0.326554070 0.158552360 0.074949890 0.576476040 0.158593140 0.074317110 0.326480670 0.157986820 0.824851210 0.576215460 0.158175470 0.575406080 0.077173160 0.158532780 0.575194010 0.826439330 0.158471970 0.324884850 0.076869030 0.158409630 0.824780650 0.827266180 0.158517560 0.575077970 0.576355210 0.158685670 0.575559100 0.327152290 0.158605390 0.324490420 0.576995230 0.159575950 0.824761740 0.326700680 0.158745560 0.325214450 0.826851570 0.158672230 0.074791430 0.076542850 0.158379150 0.076275020 0.824566990 0.160157100 0.825421460 0.076883270 0.158414360 0.411348500 0.406296000 0.237723620 0.409364580 0.158248750 0.237622340 0.158834820 0.405204870 0.236268210 0.658847500 0.159102000 0.238010870 0.158919460 0.656259760 0.238812600 0.906961210 0.910892860 0.237572730 0.905742790 0.659484040 0.236616220 0.657963610 0.909752080 0.237550190 0.158763840 0.158574660 0.237547360 0.908150280 0.408839070 0.237666300 0.908544490 0.159416050 0.237737620 0.658990720 0.408843310 0.238775230 0.408746530 0.908895820 0.237557870 0.410066430 0.658870450 0.238022350 0.159174660 0.910003910 0.237784770 0.658333620 0.658997840 0.237693970 0.625084970 0.334799550 0.318182920 0.458755630 0.586162370 0.311051480 0.239272650 0.533999390 0.324845960 0.137850700 0.699490270 0.327680200 0.454809050 0.596752420 0.346862100 0.148536420 0.615947270 0.312365260 0.624919020 0.339743890 0.352051370 0.371777500 0.426015460 0.354780830 0.478672510 0.458456830 0.373101770 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 = 0.985184 1.861727 13.205632 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 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 0.01735834 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) 0.65812760 0.66097938 0.00168328 0.40814674 0.91120911 0.00164580 0.40824642 0.66109348 0.00202100 0.15816434 0.91109278 0.00203869 0.90805543 0.41096577 0.00164950 0.90810698 0.16121375 0.00167661 0.65830637 0.41104906 0.00176991 0.15804396 0.16116523 0.00148585 0.90822144 0.91113259 0.00206583 0.90800555 0.66115325 0.00184825 0.65802088 0.91110993 0.00184970 0.15824899 0.66107238 0.00194667 0.65822702 0.16112947 0.00174609 0.40829841 0.41108327 0.00205217 0.40817423 0.16100573 0.00186040 0.15824133 0.41091741 0.00184919 0.74156195 0.74412604 0.08074106 0.74148777 0.49397963 0.08080339 0.49121108 0.74450500 0.08076592 0.99167601 0.49418583 0.08055424 0.49155243 0.99405204 0.08086565 0.24172572 0.24408998 0.08070408 0.24169319 0.99414117 0.08061578 0.99167433 0.24375853 0.08061227 0.49092936 0.49457139 0.08113866 0.24129032 0.74379335 0.08144693 0.24151176 0.49431425 0.08110709 0.99210254 0.74387740 0.08119375 0.74168546 0.24399766 0.08078700 0.74156593 0.99391871 0.08083274 0.49145618 0.24411871 0.08086777 0.99224290 0.99294623 0.08119679 0.32575463 0.32655407 0.15855236 0.07494989 0.57647604 0.15859314 0.07431711 0.32648067 0.15798682 0.82485121 0.57621546 0.15817547 0.57540608 0.07717316 0.15853278 0.57519401 0.82643933 0.15847197 0.32488485 0.07686903 0.15840963 0.82478065 0.82726618 0.15851756 0.57507797 0.57635521 0.15868567 0.57555910 0.32715229 0.15860539 0.32449042 0.57699523 0.15957595 0.82476174 0.32670068 0.15874556 0.32521445 0.82685157 0.15867223 0.07479143 0.07654285 0.15837915 0.07627502 0.82456699 0.16015710 0.82542146 0.07688327 0.15841436 0.41134850 0.40629600 0.23772362 0.40936458 0.15824875 0.23762234 0.15883482 0.40520487 0.23626821 0.65884750 0.15910200 0.23801087 0.15891946 0.65625976 0.23881260 0.90696121 0.91089286 0.23757273 0.90574279 0.65948404 0.23661622 0.65796361 0.90975208 0.23755019 0.15876384 0.15857466 0.23754736 0.90815028 0.40883907 0.23766630 0.90854449 0.15941605 0.23773762 0.65899072 0.40884331 0.23877523 0.40874653 0.90889582 0.23755787 0.41006643 0.65887045 0.23802235 0.15917466 0.91000391 0.23778477 0.65833362 0.65899784 0.23769397 0.62508497 0.33479955 0.31818292 0.45875563 0.58616237 0.31105148 0.23927265 0.53399939 0.32484596 0.13785070 0.69949027 0.32768020 0.45480905 0.59675242 0.34686210 0.14853642 0.61594727 0.31236526 0.62491902 0.33974389 0.35205137 0.37177750 0.42601546 0.35478083 0.47867251 0.45845683 0.37310177 position of ions in cartesian coordinates (Angst): 10.96069905 6.34641728 0.04890335 9.57632231 8.74900703 0.04781446 8.19092431 6.34751281 0.05871493 6.80414798 8.74789008 0.05922886 12.34568589 3.94590261 0.04792196 10.96176993 1.54789962 0.04870957 9.57720516 3.94670233 0.05142016 2.64562849 1.54743375 0.04316753 15.12017550 8.74827232 0.06001735 13.73203432 6.34808670 0.05369612 12.34610171 8.74805475 0.05373825 5.41911125 6.34731022 0.05655546 8.19090901 1.54709040 0.05072813 6.80558196 3.94703080 0.05962049 5.41791319 1.54590230 0.05404911 4.03230510 3.94543828 0.05372343 12.34664644 7.14475292 2.34572264 10.95915024 4.74296318 2.34753348 9.57313254 7.14839152 2.34644489 13.73410489 4.74494301 2.34029507 10.96026825 9.54442640 2.34934228 4.03308875 2.34363872 2.34464828 8.19059834 9.54528218 2.34208296 12.34585539 2.34045629 2.34198098 8.18451501 4.74864498 2.35727388 6.79834148 7.14155859 2.36622987 5.41782199 4.74617604 2.35635670 15.12298618 7.14236560 2.35887438 9.57557980 2.34275230 2.34705731 13.73140340 9.54314623 2.34838617 6.80198424 2.34391457 2.34940387 16.50524260 9.53380892 2.35896270 5.42184419 3.13542064 4.60632869 4.02662713 5.53505542 4.60751345 2.63377507 3.13471589 4.58989839 12.33926233 5.53255345 4.59537912 6.80727417 0.74098087 4.60575984 10.95844150 7.93508694 4.60399316 4.02808483 0.73806075 4.60218204 13.73016681 7.94302597 4.60531766 9.57082650 5.53389527 4.61020166 8.19471716 3.14116447 4.60786934 6.79613572 5.54004044 4.63606645 10.95509802 3.13682832 4.61194161 8.18922876 7.93904507 4.60981120 1.25351634 0.73492893 4.60129652 5.41659815 7.91710960 4.65295026 9.57756229 0.73819748 4.60231945 6.81286001 3.90106565 6.90644485 5.41582731 1.51943106 6.90350242 4.00721789 3.89058913 6.86416168 8.18654903 1.52762357 6.91479016 5.39986617 6.30110168 6.93808235 15.10487453 8.74597054 6.90206113 13.69769415 6.33205972 6.87427221 12.33793959 8.73501730 6.90140629 2.63924904 1.52256030 6.90132407 12.33494823 3.92548303 6.90477957 10.95665510 1.53063894 6.90685159 9.57256502 3.92552374 6.93699666 9.57014852 8.72679589 6.90162941 8.19877932 6.32616831 6.91512368 6.80931321 8.73743526 6.90822141 10.95199861 6.32739145 6.90558345 8.78619764 3.21458992 9.24398169 8.33553803 5.62805907 9.03679615 5.61298974 5.12721434 9.43755908 5.40592508 6.71618097 9.51990059 8.35048810 5.72973981 10.07718108 5.06128024 5.91403986 9.07496462 8.81176646 3.26206317 10.22794189 6.48345417 4.09040275 10.30723929 7.84842535 4.40188973 10.83950681 -------------------------------------------------------------------------------------------------------- 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 4539 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4232656E+04 (-0.2539362E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.766116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750250 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407293.25588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37312471 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00250372 eigenvalues EBANDS = 2477.74282652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.65599591 eV energy without entropy = 4232.65849963 energy(sigma->0) = 4232.65683048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4336625E+04 (-0.3934528E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.766116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750250 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407293.25588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37312471 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00331358 eigenvalues EBANDS = -1858.88130525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.96894573 eV energy without entropy = -103.96563215 energy(sigma->0) = -103.96784120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3227971E+03 (-0.3021882E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.766116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750250 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407293.25588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37312471 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00987780 eigenvalues EBANDS = -2181.69160857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76605766 eV energy without entropy = -426.77593546 energy(sigma->0) = -426.76935026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8523210E+01 (-0.8415018E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.766116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750250 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407293.25588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37312471 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345276 eigenvalues EBANDS = -2190.21839380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28926793 eV energy without entropy = -435.30272070 energy(sigma->0) = -435.29375219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3061977E+00 (-0.3050756E+00) number of electron 674.0000010 magnetization 69.7880122 augmentation part 188.6798113 magnetization 54.5918434 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.766116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99320E+01 rms(broyden)= 0.99316E+01 rms(prec ) = 0.99987E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750250 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407293.25588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37312471 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01371467 eigenvalues EBANDS = -2190.52485341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59546564 eV energy without entropy = -435.60918031 energy(sigma->0) = -435.60003720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5653434E+02 (-0.1140289E+02) number of electron 674.0000010 magnetization 66.3944014 augmentation part 198.5169412 magnetization 48.1466754 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.020214 electrons x Angstroem Tr[quadrupol] -14240.782029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.160146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67312E+01 rms(broyden)= 0.67311E+01 rms(prec ) = 0.69102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81251745 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406566.34468165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.60012881 PAW double counting = 52073.35824351 -50364.63212673 entropy T*S EENTRO = 0.00272278 eigenvalues EBANDS = -2778.14692981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.06112147 eV energy without entropy = -379.06384425 energy(sigma->0) = -379.06202906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9843 total energy-change (2. order) :-0.1124491E+03 (-0.1535965E+02) number of electron 674.0000010 magnetization 63.2491506 augmentation part 194.6385529 magnetization 52.7149734 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.100609 electrons x Angstroem Tr[quadrupol] -14265.728922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -2.297992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88658E+01 rms(broyden)= 0.88656E+01 rms(prec ) = 0.98423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 1.4243 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35409481 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407395.07362727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.03496553 PAW double counting = 57288.85199954 -55626.73340902 entropy T*S EENTRO = -0.00909550 eigenvalues EBANDS = -1999.22417384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.51024158 eV energy without entropy = -491.50114607 energy(sigma->0) = -491.50720974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.1137571E+03 (-0.5626963E+01) number of electron 674.0000010 magnetization 60.5079885 augmentation part 201.6554082 magnetization 45.1461407 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.214397 electrons x Angstroem Tr[quadrupol] -14251.035652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -2.977941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22535E+01 rms(broyden)= 0.22532E+01 rms(prec ) = 0.23336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 1.9917 0.6437 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67309725 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406772.61988458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44654017 PAW double counting = 60485.56793742 -58858.28269077 entropy T*S EENTRO = -0.00655828 eigenvalues EBANDS = -2477.82056087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75311549 eV energy without entropy = -377.74655721 energy(sigma->0) = -377.75092940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9980 total energy-change (2. order) :-0.3562083E+01 (-0.1693246E+01) number of electron 674.0000010 magnetization 59.2783403 augmentation part 201.2143116 magnetization 43.5011705 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.448894 electrons x Angstroem Tr[quadrupol] -14251.602194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005895 eV added-field ion interaction -14.271069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25244E+01 rms(broyden)= 0.25242E+01 rms(prec ) = 0.28332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 2.0520 0.7383 0.4278 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.37541881 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406823.57824415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.63996162 PAW double counting = 61537.88581402 -59914.12017977 entropy T*S EENTRO = -0.00173265 eigenvalues EBANDS = -2414.80524084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31519878 eV energy without entropy = -381.31346613 energy(sigma->0) = -381.31462123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.1742669E+02 (-0.7482783E+00) number of electron 674.0000010 magnetization 58.3978219 augmentation part 200.7523167 magnetization 43.6058925 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.873694 electrons x Angstroem Tr[quadrupol] -14254.998221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022332 eV added-field ion interaction 27.776142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44081E+01 rms(broyden)= 0.44079E+01 rms(prec ) = 0.59707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7746 2.1097 0.8626 0.4450 0.3424 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40619307 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406859.89327012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73810403 PAW double counting = 61725.57403099 -60102.04247206 entropy T*S EENTRO = -0.00666990 eigenvalues EBANDS = -2436.80680690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.74188671 eV energy without entropy = -398.73521681 energy(sigma->0) = -398.73966341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.1935970E+02 (-0.4193754E+00) number of electron 674.0000010 magnetization 56.6195175 augmentation part 201.0627119 magnetization 39.6739300 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.597679 electrons x Angstroem Tr[quadrupol] -14252.620126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010451 eV added-field ion interaction -10.084923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19503E+01 rms(broyden)= 0.19500E+01 rms(prec ) = 0.24990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.1846 1.0401 0.4860 0.4106 0.3008 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55700948 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406856.91014745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.43224371 PAW double counting = 61882.65962691 -60259.99730290 entropy T*S EENTRO = -0.00276181 eigenvalues EBANDS = -2383.40986116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.38218904 eV energy without entropy = -379.37942723 energy(sigma->0) = -379.38126844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10103 total energy-change (2. order) :-0.1093904E+01 (-0.1991329E+00) number of electron 674.0000010 magnetization 54.8327336 augmentation part 200.6771067 magnetization 38.9109361 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.081363 electrons x Angstroem Tr[quadrupol] -14254.305133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -0.887364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14040E+01 rms(broyden)= 0.14039E+01 rms(prec ) = 0.15148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 2.1906 1.1665 0.6863 0.3501 0.3501 0.2400 0.0769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76482591 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406908.01161541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.70123407 PAW double counting = 62098.76276450 -60477.29408688 entropy T*S EENTRO = -0.00237301 eigenvalues EBANDS = -2338.68584592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.47609257 eV energy without entropy = -380.47371956 energy(sigma->0) = -380.47530156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9903 total energy-change (2. order) :-0.1529987E+01 (-0.6694647E-01) number of electron 674.0000010 magnetization 53.4390347 augmentation part 200.5344446 magnetization 37.0480866 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.038623 electrons x Angstroem Tr[quadrupol] -14254.950253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -0.190761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10889E+01 rms(broyden)= 0.10889E+01 rms(prec ) = 0.12030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 2.1723 1.2047 0.8101 0.3614 0.3164 0.3164 0.2404 0.0773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46157893 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406933.48848808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.37771559 PAW double counting = 62150.46694402 -60529.27765066 entropy T*S EENTRO = 0.00370354 eigenvalues EBANDS = -2313.83888700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00607949 eV energy without entropy = -382.00978303 energy(sigma->0) = -382.00731400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) :-0.1405593E+01 (-0.4244534E-01) number of electron 674.0000010 magnetization 50.0871440 augmentation part 200.5110073 magnetization 34.3391204 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.109556 electrons x Angstroem Tr[quadrupol] -14255.085559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction -0.214221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89664E+00 rms(broyden)= 0.89662E+00 rms(prec ) = 0.95650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 2.1193 1.2287 1.0693 0.5609 0.4083 0.4083 0.2845 0.2068 0.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43781084 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406938.94570647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.60758800 PAW double counting = 62102.57342095 -60481.22392320 entropy T*S EENTRO = -0.00801278 eigenvalues EBANDS = -2309.14185359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41167207 eV energy without entropy = -383.40365929 energy(sigma->0) = -383.40900114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.5349833E+01 (-0.1083685E+00) number of electron 674.0000010 magnetization 45.1124153 augmentation part 200.4556729 magnetization 29.9576323 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.251066 electrons x Angstroem Tr[quadrupol] -14255.307704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001844 eV added-field ion interaction -10.229072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77643E+00 rms(broyden)= 0.77641E+00 rms(prec ) = 0.81718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 1.9719 1.7387 1.1324 0.7877 0.4234 0.4234 0.2964 0.2964 0.2114 0.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.42146734 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406961.20513537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.10221258 PAW double counting = 61979.04411266 -60357.36324474 entropy T*S EENTRO = -0.01227452 eigenvalues EBANDS = -2279.03764753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76150541 eV energy without entropy = -388.74923089 energy(sigma->0) = -388.75741391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12012 total energy-change (2. order) :-0.5546054E+01 (-0.1762822E+00) number of electron 674.0000010 magnetization 40.7117903 augmentation part 200.2921099 magnetization 26.6658459 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.186325 electrons x Angstroem Tr[quadrupol] -14257.070644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction -0.920257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64605E+00 rms(broyden)= 0.64603E+00 rms(prec ) = 0.68585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8066 2.2764 2.2764 1.0315 1.0315 0.5686 0.4112 0.4112 0.3185 0.2611 0.2091 0.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73111103 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407002.85518946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.59588341 PAW double counting = 61859.28589629 -60237.51060952 entropy T*S EENTRO = -0.01137079 eigenvalues EBANDS = -2248.83228447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.30755934 eV energy without entropy = -394.29618855 energy(sigma->0) = -394.30376907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12011 total energy-change (2. order) :-0.4739873E+01 (-0.1703610E+00) number of electron 674.0000010 magnetization 35.4160170 augmentation part 200.1882825 magnetization 22.7565974 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.225256 electrons x Angstroem Tr[quadrupol] -14257.642707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction -8.505408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68707E+00 rms(broyden)= 0.68704E+00 rms(prec ) = 0.73878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 3.8067 2.4054 1.0560 0.8994 0.7146 0.4796 0.3830 0.3830 0.0772 0.2957 0.2101 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14549034 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407027.21474518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.56748705 PAW double counting = 61747.96072654 -60125.91811095 entropy T*S EENTRO = -0.01739289 eigenvalues EBANDS = -2218.85989164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.04743256 eV energy without entropy = -399.03003968 energy(sigma->0) = -399.04163493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) :-0.4269362E+01 (-0.2254548E+00) number of electron 674.0000010 magnetization 31.7674873 augmentation part 200.1610805 magnetization 21.1052321 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.210239 electrons x Angstroem Tr[quadrupol] -14258.327080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001293 eV added-field ion interaction -10.447492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73123E+00 rms(broyden)= 0.73122E+00 rms(prec ) = 0.78022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 5.0507 2.3456 1.0951 0.8341 0.8341 0.6565 0.3747 0.3747 0.0772 0.3169 0.2636 0.2089 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20359774 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407041.35108797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.10135789 PAW double counting = 61597.17140788 -59974.64799825 entropy T*S EENTRO = -0.00989743 eigenvalues EBANDS = -2205.07317857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.31679455 eV energy without entropy = -403.30689712 energy(sigma->0) = -403.31349541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11666 total energy-change (2. order) :-0.2875025E+01 (-0.1134903E+00) number of electron 674.0000010 magnetization 26.8031750 augmentation part 200.1091941 magnetization 17.2724580 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.174075 electrons x Angstroem Tr[quadrupol] -14258.677587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -9.169731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57830E+00 rms(broyden)= 0.57829E+00 rms(prec ) = 0.59514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 6.5518 2.3055 1.0890 1.0091 1.0091 0.7590 0.4022 0.4022 0.3746 0.0772 0.2938 0.2677 0.2087 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48176522 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407041.51592637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.02011183 PAW double counting = 61520.31566394 -59897.49793243 entropy T*S EENTRO = -0.00699136 eigenvalues EBANDS = -2207.27751449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.19181948 eV energy without entropy = -406.18482812 energy(sigma->0) = -406.18948903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) :-0.4318294E+01 (-0.1678277E+00) number of electron 674.0000010 magnetization 23.5220400 augmentation part 200.0316587 magnetization 15.9418564 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.164804 electrons x Angstroem Tr[quadrupol] -14258.690727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction -8.681395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56714E+00 rms(broyden)= 0.56713E+00 rms(prec ) = 0.58199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 7.4507 2.2976 1.1164 1.1164 0.8946 0.8946 0.4426 0.4426 0.0772 0.3938 0.3171 0.3171 0.2505 0.2098 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.97019391 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407026.06626341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42868747 PAW double counting = 61485.65536913 -59862.77872504 entropy T*S EENTRO = -0.02377341 eigenvalues EBANDS = -2223.98460597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51011315 eV energy without entropy = -410.48633974 energy(sigma->0) = -410.50218868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2054506E+01 (-0.5835941E-01) number of electron 674.0000010 magnetization 21.4606708 augmentation part 200.0231644 magnetization 15.5808431 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.128113 electrons x Angstroem Tr[quadrupol] -14258.497127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -6.366342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57289E+00 rms(broyden)= 0.57288E+00 rms(prec ) = 0.58300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 7.6001 2.3045 1.1112 1.1112 0.8934 0.8934 0.4639 0.4639 0.3782 0.3216 0.3216 0.0772 0.2457 0.2104 0.1928 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28556115 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -407005.11275246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53248201 PAW double counting = 61469.55273241 -59846.69569228 entropy T*S EENTRO = -0.03154057 eigenvalues EBANDS = -2247.38441333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56461890 eV energy without entropy = -412.53307833 energy(sigma->0) = -412.55410538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.9240046E+00 (-0.1902745E-01) number of electron 674.0000010 magnetization 20.7935327 augmentation part 200.0382075 magnetization 15.9809401 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.120704 electrons x Angstroem Tr[quadrupol] -14258.230205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -5.638062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59089E+00 rms(broyden)= 0.59088E+00 rms(prec ) = 0.59879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 7.4811 2.2992 1.1287 1.1287 0.8927 0.8927 0.4524 0.4767 0.4767 0.0772 0.3899 0.3335 0.3335 0.2486 0.2486 0.2095 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01389463 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406989.51351362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65799495 PAW double counting = 61435.87758701 -59812.90208929 entropy T*S EENTRO = -0.02895833 eigenvalues EBANDS = -2263.88254307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48862353 eV energy without entropy = -413.45966520 energy(sigma->0) = -413.47897075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.2271781E+00 (-0.3613720E-02) number of electron 674.0000010 magnetization 21.5069733 augmentation part 200.0428719 magnetization 17.0492819 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.117157 electrons x Angstroem Tr[quadrupol] -14258.165633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -5.122820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59476E+00 rms(broyden)= 0.59476E+00 rms(prec ) = 0.60159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 7.3741 2.2958 1.2236 1.1429 1.1429 0.8964 0.8964 0.5149 0.5149 0.0772 0.3581 0.3581 0.3618 0.2678 0.2678 0.2092 0.1964 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52916121 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406985.62134156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43586298 PAW double counting = 61425.75225898 -59802.75013543 entropy T*S EENTRO = -0.02669339 eigenvalues EBANDS = -2268.32391855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71580159 eV energy without entropy = -413.68910820 energy(sigma->0) = -413.70690379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.1549254E+00 (-0.1040199E-02) number of electron 674.0000010 magnetization 23.6796423 augmentation part 200.0490685 magnetization 18.8088246 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119638 electrons x Angstroem Tr[quadrupol] -14258.207432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.231320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58365E+00 rms(broyden)= 0.58365E+00 rms(prec ) = 0.59112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 7.2821 2.2555 2.2844 1.1917 1.1917 0.8812 0.8812 0.6219 0.6219 0.3859 0.3859 0.0772 0.3715 0.2885 0.2885 0.2491 0.2097 0.1938 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42064410 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406988.26215645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59939551 PAW double counting = 61434.69482395 -59811.71520533 entropy T*S EENTRO = -0.02975340 eigenvalues EBANDS = -2265.55762874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56087619 eV energy without entropy = -413.53112279 energy(sigma->0) = -413.55095839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) : 0.1803428E+00 (-0.4393624E-02) number of electron 674.0000010 magnetization 28.9822217 augmentation part 200.0813678 magnetization 22.7519118 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.132273 electrons x Angstroem Tr[quadrupol] -14258.181257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -5.783771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53255E+00 rms(broyden)= 0.53254E+00 rms(prec ) = 0.54027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 7.3568 4.4319 2.1056 1.5369 1.5369 0.9251 0.9251 0.8094 0.6453 0.4132 0.4132 0.0772 0.3984 0.3162 0.3162 0.2554 0.2554 0.2097 0.1941 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.86810067 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406989.60789069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84053216 PAW double counting = 61468.31683398 -59845.45166606 entropy T*S EENTRO = -0.03165485 eigenvalues EBANDS = -2263.60379279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38053341 eV energy without entropy = -413.34887855 energy(sigma->0) = -413.36998179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14374 total energy-change (2. order) :-0.9183331E-01 (-0.2182121E-01) number of electron 674.0000010 magnetization 32.1291979 augmentation part 200.1604740 magnetization 23.2472711 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.137056 electrons x Angstroem Tr[quadrupol] -14257.882697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -5.992904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50647E+00 rms(broyden)= 0.50645E+00 rms(prec ) = 0.51318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 7.0402 6.2907 2.0429 2.0429 1.3308 0.9459 0.9459 0.6802 0.6802 0.4226 0.4226 0.4395 0.0772 0.3324 0.3324 0.2907 0.2649 0.2406 0.2097 0.1941 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65893008 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406977.67705958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01622388 PAW double counting = 61611.62648879 -59989.49032870 entropy T*S EENTRO = -0.01125352 eigenvalues EBANDS = -2274.88437184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47236672 eV energy without entropy = -413.46111320 energy(sigma->0) = -413.46861554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11781 total energy-change (2. order) : 0.1708007E+00 (-0.5303011E-02) number of electron 674.0000010 magnetization 28.7711641 augmentation part 200.1591286 magnetization 19.0424467 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.145809 electrons x Angstroem Tr[quadrupol] -14257.846618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000622 eV added-field ion interaction -6.375638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60403E+00 rms(broyden)= 0.60402E+00 rms(prec ) = 0.60967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 7.9266 4.4054 2.0197 2.0197 1.3605 0.9439 0.9439 0.6895 0.6895 0.3764 0.4734 0.4188 0.4188 0.0772 0.3425 0.3425 0.2991 0.2609 0.2434 0.2097 0.1941 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.27612280 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406978.86229980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42260828 PAW double counting = 61649.79055575 -60027.70760791 entropy T*S EENTRO = -0.00619480 eigenvalues EBANDS = -2273.50375452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30156601 eV energy without entropy = -413.29537121 energy(sigma->0) = -413.29950108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.6863435E+00 (-0.5892806E-02) number of electron 674.0000010 magnetization 23.6987731 augmentation part 200.1605195 magnetization 14.8637968 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.140707 electrons x Angstroem Tr[quadrupol] -14257.710652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction -6.152571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51322E+00 rms(broyden)= 0.51322E+00 rms(prec ) = 0.52176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 10.2765 2.0640 2.0640 1.8772 1.8772 1.4093 0.9533 0.9533 0.6757 0.6757 0.5854 0.4231 0.4231 0.0772 0.3594 0.3594 0.2992 0.2674 0.2473 0.2097 0.2343 0.1941 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49923304 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406970.41790292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49946010 PAW double counting = 61634.28846975 -60012.27479385 entropy T*S EENTRO = -0.01164996 eigenvalues EBANDS = -2281.85972988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98790955 eV energy without entropy = -413.97625959 energy(sigma->0) = -413.98402623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13664 total energy-change (2. order) :-0.5596777E+00 (-0.1627113E-01) number of electron 674.0000010 magnetization 18.3329830 augmentation part 200.1526615 magnetization 11.5944552 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.129847 electrons x Angstroem Tr[quadrupol] -14257.263182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -5.290276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50656E+00 rms(broyden)= 0.50655E+00 rms(prec ) = 0.51690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 12.2473 2.1384 2.1384 2.1130 2.1130 1.4675 0.9820 0.9820 0.6939 0.6939 0.5075 0.5075 0.4025 0.4025 0.4089 0.0772 0.3060 0.3060 0.2569 0.2457 0.2097 0.1941 0.2015 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36161441 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406947.78878747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62511109 PAW double counting = 61617.75434940 -59995.82778408 entropy T*S EENTRO = -0.02995429 eigenvalues EBANDS = -2304.93114046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54758722 eV energy without entropy = -414.51763293 energy(sigma->0) = -414.53760246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13653 total energy-change (2. order) :-0.7181112E+00 (-0.1614545E-01) number of electron 674.0000010 magnetization 9.5382381 augmentation part 200.1291557 magnetization 5.4140533 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104874 electrons x Angstroem Tr[quadrupol] -14256.542794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -3.959925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54810E+00 rms(broyden)= 0.54809E+00 rms(prec ) = 0.55382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 15.6189 2.2451 2.2451 2.1477 2.1477 1.5303 1.0110 1.0110 0.6680 0.6680 0.6734 0.6734 0.4102 0.4102 0.4093 0.0772 0.3233 0.3233 0.2951 0.2594 0.2446 0.2097 0.1681 0.1940 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69213599 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406915.84382742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61788987 PAW double counting = 61598.56195120 -59976.64582209 entropy T*S EENTRO = -0.02360608 eigenvalues EBANDS = -2337.91342403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26569837 eV energy without entropy = -415.24209229 energy(sigma->0) = -415.25782968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14469 total energy-change (2. order) :-0.8424910E+00 (-0.2433801E-01) number of electron 674.0000010 magnetization 6.3338237 augmentation part 200.1317077 magnetization 4.7816300 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.063550 electrons x Angstroem Tr[quadrupol] -14255.453586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -1.451523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38885E+00 rms(broyden)= 0.38883E+00 rms(prec ) = 0.39828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 16.3187 2.2291 2.2291 2.1364 2.1364 1.5261 0.9979 0.9979 0.6931 0.6931 0.6666 0.6666 0.4095 0.4095 0.4160 0.0772 0.3233 0.3233 0.2942 0.2602 0.2442 0.2097 0.1681 0.1938 0.1922 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20074194 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406870.49471224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43840013 PAW double counting = 61571.28508264 -59949.51696821 entropy T*S EENTRO = 0.01716665 eigenvalues EBANDS = -2385.32690449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10818941 eV energy without entropy = -416.12535606 energy(sigma->0) = -416.11391163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.3634051E+00 (-0.3199955E-02) number of electron 674.0000010 magnetization 6.3340868 augmentation part 200.1501093 magnetization 5.2079533 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.055439 electrons x Angstroem Tr[quadrupol] -14255.130611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -0.935456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26338E+00 rms(broyden)= 0.26338E+00 rms(prec ) = 0.27321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 16.3091 2.2311 2.2311 2.1370 2.1370 1.5224 0.9974 0.9974 0.6934 0.6934 0.6647 0.6647 0.4094 0.4094 0.4155 0.0772 0.3228 0.3228 0.2943 0.2600 0.2443 0.2097 0.1681 0.1940 0.1913 0.1011 0.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71683701 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406855.89623390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97676570 PAW double counting = 61553.11615907 -59931.37716136 entropy T*S EENTRO = 0.01239917 eigenvalues EBANDS = -2400.30936435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47159449 eV energy without entropy = -416.48399366 energy(sigma->0) = -416.47572754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) : 0.4062739E-01 (-0.2734092E-03) number of electron 674.0000010 magnetization 6.3642362 augmentation part 200.1506293 magnetization 5.2333697 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.055956 electrons x Angstroem Tr[quadrupol] -14255.140565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -0.777222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26290E+00 rms(broyden)= 0.26290E+00 rms(prec ) = 0.27258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 16.3104 2.2537 2.2537 2.1542 2.1542 1.5170 1.0082 1.0082 0.7035 0.7035 0.6419 0.6419 0.4026 0.4026 0.4100 0.4100 0.4054 0.0772 0.3248 0.3248 0.2966 0.2596 0.2446 0.2097 0.1682 0.1943 0.1968 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87506980 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406855.86657194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01755177 PAW double counting = 61553.12076712 -59931.38166156 entropy T*S EENTRO = 0.01234490 eigenvalues EBANDS = -2400.49747136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43096710 eV energy without entropy = -416.44331199 energy(sigma->0) = -416.43508206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.1930744E-01 (-0.1782160E-03) number of electron 674.0000010 magnetization 5.3241459 augmentation part 200.1471272 magnetization 4.2078198 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.054906 electrons x Angstroem Tr[quadrupol] -14255.099817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -0.762633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25743E+00 rms(broyden)= 0.25743E+00 rms(prec ) = 0.26844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 17.2140 2.2979 2.2979 2.1766 2.1766 1.5271 1.0073 1.0073 0.7900 0.7900 0.7319 0.7319 0.6577 0.6577 0.4139 0.4139 0.0772 0.4130 0.3526 0.3526 0.2954 0.2954 0.2575 0.2451 0.2097 0.1942 0.1906 0.1686 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88966199 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406854.73972053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99246177 PAW double counting = 61556.33957731 -59934.63623792 entropy T*S EENTRO = 0.01188092 eigenvalues EBANDS = -2401.59690226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45027454 eV energy without entropy = -416.46215546 energy(sigma->0) = -416.45423484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13371 total energy-change (2. order) :-0.4661973E-01 (-0.1399296E-02) number of electron 674.0000010 magnetization 3.1508634 augmentation part 200.1515148 magnetization 2.2371531 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.054711 electrons x Angstroem Tr[quadrupol] -14254.780385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -0.433450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22367E+00 rms(broyden)= 0.22366E+00 rms(prec ) = 0.23613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 19.1836 2.1502 2.1502 2.2470 2.2470 1.3968 1.2273 1.2273 0.9129 0.9129 0.8540 0.8540 0.6733 0.6733 0.4622 0.4168 0.4168 0.0772 0.3631 0.3631 0.3022 0.3022 0.2586 0.2528 0.2428 0.2097 0.1941 0.1900 0.1682 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21884529 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406843.38597789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86563817 PAW double counting = 61558.22841780 -59936.67137837 entropy T*S EENTRO = 0.00822149 eigenvalues EBANDS = -2413.04966494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49689427 eV energy without entropy = -416.50511576 energy(sigma->0) = -416.49963477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15610 total energy-change (2. order) : 0.6237640E-01 (-0.4978540E-02) number of electron 674.0000010 magnetization 1.7258397 augmentation part 200.1937248 magnetization 1.3861426 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.021570 electrons x Angstroem Tr[quadrupol] -14253.812747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.007515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16004E+00 rms(broyden)= 0.16003E+00 rms(prec ) = 0.18100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 20.2373 2.2750 2.2750 1.9620 1.9620 1.6357 1.6357 1.2782 0.9252 0.9252 0.7934 0.7934 0.6734 0.6734 0.0772 0.4395 0.4395 0.4136 0.4136 0.3766 0.3766 0.3073 0.3073 0.2741 0.2572 0.2449 0.2097 0.1941 0.1899 0.1682 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64485427 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406811.26465423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72686161 PAW double counting = 61552.90242169 -59931.64519919 entropy T*S EENTRO = 0.00227199 eigenvalues EBANDS = -2444.09007820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43451787 eV energy without entropy = -416.43678986 energy(sigma->0) = -416.43527520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14374 total energy-change (2. order) : 0.8956764E-01 (-0.1898627E-02) number of electron 674.0000010 magnetization 0.9624806 augmentation part 200.2139882 magnetization 1.0313913 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.001669 electrons x Angstroem Tr[quadrupol] -14253.209368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.107838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15557E+00 rms(broyden)= 0.15557E+00 rms(prec ) = 0.17815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 21.0342 2.3417 2.3417 1.8879 1.8879 1.7859 1.7859 1.2118 0.9527 0.9527 0.7917 0.7917 0.6757 0.6757 0.5207 0.5207 0.0772 0.4161 0.4161 0.3852 0.3852 0.3247 0.3027 0.2917 0.2580 0.2453 0.2097 0.2281 0.1941 0.1899 0.1682 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76022111 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406790.41447823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70880398 PAW double counting = 61560.23831898 -59939.16330180 entropy T*S EENTRO = 0.00099179 eigenvalues EBANDS = -2465.76451023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34495023 eV energy without entropy = -416.34594202 energy(sigma->0) = -416.34528082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12237 total energy-change (2. order) :-0.2023979E-01 (-0.6149740E-03) number of electron 674.0000010 magnetization 0.4786012 augmentation part 200.2147340 magnetization 0.7231254 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.002916 electrons x Angstroem Tr[quadrupol] -14252.827648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.205827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14200E+00 rms(broyden)= 0.14200E+00 rms(prec ) = 0.15637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 21.6162 2.4885 2.4885 1.8683 1.8683 1.7639 1.7639 1.1826 0.9659 0.9659 0.8160 0.8160 0.6696 0.6696 0.6177 0.6177 0.4163 0.4163 0.0772 0.4186 0.3851 0.3489 0.3016 0.3016 0.2593 0.2497 0.2428 0.2097 0.1682 0.1941 0.1895 0.1921 0.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85821007 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406779.90345237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64364237 PAW double counting = 61570.50108678 -59949.49748987 entropy T*S EENTRO = 0.00183322 eigenvalues EBANDS = -2476.25802440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36519002 eV energy without entropy = -416.36702324 energy(sigma->0) = -416.36580109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11639 total energy-change (2. order) :-0.1613547E+00 (-0.4417549E-03) number of electron 674.0000010 magnetization 0.1966943 augmentation part 200.2157114 magnetization 0.5427413 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.001466 electrons x Angstroem Tr[quadrupol] -14252.534372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.107844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11863E+00 rms(broyden)= 0.11863E+00 rms(prec ) = 0.12728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 22.2044 2.6026 2.6026 1.8596 1.8596 1.8291 1.8291 1.2028 0.8699 0.8699 0.9290 0.9290 0.9025 0.9025 0.6237 0.6237 0.5256 0.4146 0.4146 0.0772 0.3646 0.3646 0.3298 0.3019 0.3019 0.2617 0.2565 0.2446 0.2097 0.1941 0.1899 0.1682 0.1550 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76022744 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406771.50300243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44870386 PAW double counting = 61580.47699381 -59959.50734403 entropy T*S EENTRO = 0.00193865 eigenvalues EBANDS = -2484.49306624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52654476 eV energy without entropy = -416.52848342 energy(sigma->0) = -416.52719098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12093 total energy-change (2. order) :-0.3794236E+00 (-0.7733470E-03) number of electron 674.0000010 magnetization 0.1689228 augmentation part 200.2236248 magnetization 0.5377543 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.001239 electrons x Angstroem Tr[quadrupol] -14252.179938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.091135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97715E-01 rms(broyden)= 0.97714E-01 rms(prec ) = 0.10931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 22.5963 2.6577 2.6577 2.0582 2.0582 1.8552 1.8552 1.2414 1.1607 1.1607 0.8712 0.8712 0.8380 0.8380 0.6321 0.5857 0.5857 0.5016 0.4155 0.4155 0.0772 0.3739 0.3739 0.3245 0.3029 0.2965 0.2590 0.2523 0.2443 0.2097 0.1941 0.1899 0.1682 0.1546 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56124818 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406760.67497095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04119470 PAW double counting = 61587.02382410 -59965.98590931 entropy T*S EENTRO = 0.00201996 eigenvalues EBANDS = -2495.16237919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90596832 eV energy without entropy = -416.90798828 energy(sigma->0) = -416.90664164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13046 total energy-change (2. order) :-0.3878311E+00 (-0.1230316E-02) number of electron 674.0000010 magnetization 0.2368655 augmentation part 200.2268269 magnetization 0.5504639 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.020682 electrons x Angstroem Tr[quadrupol] -14251.727966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.459719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67463E-01 rms(broyden)= 0.67462E-01 rms(prec ) = 0.71379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 22.7984 2.6867 2.6867 2.0670 2.0670 1.8545 1.8545 1.2519 1.2519 1.2539 0.8779 0.8779 0.8294 0.8294 0.6920 0.6235 0.6235 0.5824 0.4157 0.4157 0.0772 0.3819 0.3819 0.3420 0.3081 0.3081 0.2913 0.2592 0.2535 0.2445 0.2097 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19265203 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406748.61455640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63641237 PAW double counting = 61586.43504858 -59965.23726937 entropy T*S EENTRO = 0.00123185 eigenvalues EBANDS = -2505.99632265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29379941 eV energy without entropy = -417.29503125 energy(sigma->0) = -417.29421002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.1368421E+00 (-0.4977685E-03) number of electron 674.0000010 magnetization 0.2785187 augmentation part 200.2246609 magnetization 0.5206851 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033222 electrons x Angstroem Tr[quadrupol] -14251.487163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.245668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54857E-01 rms(broyden)= 0.54857E-01 rms(prec ) = 0.56198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 22.9886 3.3500 2.2004 2.1197 2.1197 1.8552 1.8552 1.4508 1.4508 1.2571 0.8592 0.8592 0.9066 0.9066 0.6925 0.6925 0.5956 0.5956 0.5207 0.4162 0.4162 0.0772 0.3745 0.3745 0.3388 0.3045 0.3045 0.2873 0.2590 0.2521 0.2444 0.2097 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40668338 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406742.43526348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49885391 PAW double counting = 61584.07800913 -59962.79172321 entropy T*S EENTRO = 0.00044808 eigenvalues EBANDS = -2511.47665352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43064152 eV energy without entropy = -417.43108960 energy(sigma->0) = -417.43079088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.3344149E-01 (-0.5883511E-03) number of electron 674.0000010 magnetization 0.0939107 augmentation part 200.2243950 magnetization 0.2594066 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.045515 electrons x Angstroem Tr[quadrupol] -14251.241506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.804986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52733E-01 rms(broyden)= 0.52733E-01 rms(prec ) = 0.54366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 23.2419 4.1766 2.2553 2.2553 1.8603 1.8603 1.7753 1.7753 1.6472 1.2309 0.9721 0.9721 0.8596 0.8596 0.7442 0.7442 0.6033 0.6033 0.5697 0.0772 0.4162 0.4162 0.3804 0.3804 0.3735 0.3231 0.3014 0.3014 0.2705 0.2586 0.2524 0.2444 0.2097 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84733644 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406735.32936814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45592680 PAW double counting = 61583.13766828 -59961.80123962 entropy T*S EENTRO = -0.00022348 eigenvalues EBANDS = -2518.06318747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46408301 eV energy without entropy = -417.46385952 energy(sigma->0) = -417.46400851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) : 0.2376274E-01 (-0.7682789E-03) number of electron 674.0000010 magnetization -0.1706554 augmentation part 200.2297342 magnetization -0.0528409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.056643 electrons x Angstroem Tr[quadrupol] -14250.914766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -3.321780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45800E-01 rms(broyden)= 0.45799E-01 rms(prec ) = 0.47269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 23.4511 4.7960 2.2769 2.2769 1.8629 1.8629 2.0590 2.0590 1.4431 0.8666 0.8666 0.9367 0.9367 0.9291 0.8962 0.8962 0.7269 0.6054 0.6054 0.5072 0.4162 0.4162 0.0772 0.3757 0.3757 0.3452 0.3163 0.3056 0.2936 0.2097 0.2444 0.2523 0.2582 0.2582 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33050918 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406725.60523565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46009333 PAW double counting = 61581.94876863 -59960.57461028 entropy T*S EENTRO = -0.00059547 eigenvalues EBANDS = -2527.28825417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44032027 eV energy without entropy = -417.43972480 energy(sigma->0) = -417.44012178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.4847557E-01 (-0.3240985E-03) number of electron 674.0000010 magnetization -0.2938687 augmentation part 200.2323841 magnetization -0.1601542 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.072703 electrons x Angstroem Tr[quadrupol] -14250.762896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -3.829773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43979E-01 rms(broyden)= 0.43979E-01 rms(prec ) = 0.46878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 23.5923 5.5341 2.2765 2.2765 2.2129 2.2129 1.8626 1.8626 1.3892 1.1659 1.1659 0.9379 0.9379 0.8682 0.8682 0.7169 0.7169 0.6293 0.6293 0.5477 0.4165 0.4165 0.0772 0.3848 0.3848 0.3782 0.3403 0.3031 0.3031 0.2937 0.2097 0.2593 0.2444 0.2555 0.2505 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82245582 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406720.83626249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41302690 PAW double counting = 61578.47879273 -59957.07543098 entropy T*S EENTRO = -0.00031157 eigenvalues EBANDS = -2531.58007042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48879584 eV energy without entropy = -417.48848426 energy(sigma->0) = -417.48869198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11441 total energy-change (2. order) :-0.1012233E+00 (-0.2760187E-03) number of electron 674.0000010 magnetization -0.3195658 augmentation part 200.2302625 magnetization -0.1849249 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.084110 electrons x Angstroem Tr[quadrupol] -14250.649798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -4.179707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41379E-01 rms(broyden)= 0.41379E-01 rms(prec ) = 0.45502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 23.7988 6.8325 2.3697 2.3697 2.2637 2.2637 1.8611 1.8611 1.3923 1.2645 1.2645 0.9930 0.9930 0.8640 0.8640 0.7737 0.7737 0.6076 0.6076 0.5834 0.5233 0.4160 0.4160 0.0772 0.3789 0.3789 0.3529 0.3255 0.3015 0.3015 0.2851 0.2097 0.2589 0.2527 0.2445 0.2481 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47246875 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.77790482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32208106 PAW double counting = 61579.36852493 -59957.95576902 entropy T*S EENTRO = -0.00031857 eigenvalues EBANDS = -2534.30810562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59001912 eV energy without entropy = -417.58970055 energy(sigma->0) = -417.58991293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.1790865E+00 (-0.3056117E-03) number of electron 674.0000010 magnetization -0.3451669 augmentation part 200.2257549 magnetization -0.2300009 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.095080 electrons x Angstroem Tr[quadrupol] -14250.571299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -4.157496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33633E-01 rms(broyden)= 0.33633E-01 rms(prec ) = 0.35707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 24.0946 8.3358 2.3960 2.3960 2.3575 2.3575 1.8608 1.8608 1.4413 1.3811 1.3811 0.8633 0.8633 0.9670 0.9670 0.8473 0.8473 0.6105 0.6105 0.6273 0.5808 0.4167 0.4167 0.0772 0.3902 0.3902 0.3603 0.3603 0.3078 0.3078 0.2966 0.2097 0.2684 0.2590 0.2531 0.2445 0.2427 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49462243 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406715.30483317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15129176 PAW double counting = 61582.37715911 -59960.97108463 entropy T*S EENTRO = -0.00038761 eigenvalues EBANDS = -2536.80487767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76910561 eV energy without entropy = -417.76871800 energy(sigma->0) = -417.76897640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.9856596E-01 (-0.1894619E-03) number of electron 674.0000010 magnetization -0.2791588 augmentation part 200.2239814 magnetization -0.1775173 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.103476 electrons x Angstroem Tr[quadrupol] -14250.521738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -4.215875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21814E-01 rms(broyden)= 0.21813E-01 rms(prec ) = 0.22378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 24.1035 9.4465 2.4281 2.4281 2.3385 2.3385 1.8621 1.8621 1.5414 1.4919 1.4919 0.8648 0.8648 0.9679 0.9679 0.8866 0.8866 0.6527 0.6527 0.6132 0.6132 0.0772 0.4743 0.4165 0.4165 0.3993 0.3788 0.3788 0.3415 0.3068 0.3068 0.2937 0.2097 0.2666 0.2588 0.2523 0.2443 0.2418 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43619491 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406713.87598235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05648189 PAW double counting = 61581.54376566 -59960.14569505 entropy T*S EENTRO = -0.00017511 eigenvalues EBANDS = -2538.17126570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86767156 eV energy without entropy = -417.86749645 energy(sigma->0) = -417.86761319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.1140992E-01 (-0.5405282E-04) number of electron 674.0000010 magnetization -0.1012113 augmentation part 200.2233757 magnetization -0.0178977 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.110832 electrons x Angstroem Tr[quadrupol] -14250.531399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -4.184882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15380E-01 rms(broyden)= 0.15380E-01 rms(prec ) = 0.17270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 23.9189 10.7701 2.5714 2.2611 2.2611 1.8633 1.8633 2.0416 2.0416 1.6346 1.6346 0.9846 0.9846 0.8666 0.8666 0.8997 0.8997 0.7477 0.6534 0.6145 0.6145 0.5604 0.0772 0.4165 0.4165 0.4366 0.3749 0.3749 0.3753 0.3296 0.3059 0.3059 0.2926 0.2097 0.2640 0.2587 0.2523 0.2444 0.2411 0.1941 0.1899 0.1682 0.1547 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46714139 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406714.07872217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04923310 PAW double counting = 61579.22667929 -59957.83006970 entropy T*S EENTRO = -0.00008553 eigenvalues EBANDS = -2538.00226205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87908149 eV energy without entropy = -417.87899596 energy(sigma->0) = -417.87905298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.4482168E-02 (-0.2474151E-04) number of electron 674.0000010 magnetization 0.0057319 augmentation part 200.2218214 magnetization 0.0411859 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.115922 electrons x Angstroem Tr[quadrupol] -14250.584698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -3.685344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76818E-02 rms(broyden)= 0.76814E-02 rms(prec ) = 0.92765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 23.4041 11.1502 3.0997 1.9288 1.9288 1.7313 1.7313 1.4805 1.4805 1.1913 1.1913 0.9385 0.9385 0.7306 0.7306 0.7024 0.5696 0.5696 0.5744 0.5130 0.0791 0.4523 0.3915 0.3697 0.1545 0.3370 0.3370 0.1680 0.1659 0.1943 0.1899 0.2109 0.3102 0.3102 0.2930 0.2635 0.2635 0.2539 0.2442 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96664561 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406715.01853385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05039865 PAW double counting = 61579.21441387 -59957.82313779 entropy T*S EENTRO = -0.00018416 eigenvalues EBANDS = -2537.56217016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88356366 eV energy without entropy = -417.88337950 energy(sigma->0) = -417.88350227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.5499345E-03 (-0.1113956E-04) number of electron 674.0000010 magnetization -0.0042374 augmentation part 200.2203544 magnetization -0.0020007 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.117982 electrons x Angstroem Tr[quadrupol] -14250.629922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -3.398830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47015E-02 rms(broyden)= 0.47010E-02 rms(prec ) = 0.54028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 23.4171 11.4403 3.0699 1.9590 1.9590 1.7073 1.7073 1.4848 1.4848 1.5496 0.9992 0.9992 0.9149 0.9149 0.7385 0.7385 0.6467 0.5667 0.5667 0.5349 0.0794 0.4601 0.3921 0.3648 0.3502 0.3502 0.1546 0.3198 0.3198 0.1680 0.1659 0.1899 0.1943 0.2108 0.2948 0.2804 0.2411 0.2443 0.2551 0.2608 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25314608 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406716.11557713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05627028 PAW double counting = 61579.15178559 -59957.75980030 entropy T*S EENTRO = -0.00019171 eigenvalues EBANDS = -2536.75875057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88411359 eV energy without entropy = -417.88392188 energy(sigma->0) = -417.88404969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7945 total energy-change (2. order) :-0.4867995E-03 (-0.3758604E-05) number of electron 674.0000010 magnetization -0.0102282 augmentation part 200.2207459 magnetization -0.0055041 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.119796 electrons x Angstroem Tr[quadrupol] -14250.649802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -3.093653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33468E-02 rms(broyden)= 0.33466E-02 rms(prec ) = 0.43173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 23.4165 11.7549 2.7079 2.4429 1.9591 1.9591 1.6821 1.6821 1.4935 1.4935 1.0029 1.0029 0.9694 0.9694 0.7344 0.7344 0.6799 0.6079 0.5652 0.5652 0.5136 0.0783 0.4134 0.4134 0.3819 0.1546 0.3503 0.1680 0.1659 0.3287 0.3287 0.3158 0.1942 0.1899 0.2109 0.2933 0.2695 0.2411 0.2440 0.2488 0.2564 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55831024 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406716.27432258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05534015 PAW double counting = 61577.90540393 -59956.51434149 entropy T*S EENTRO = -0.00020307 eigenvalues EBANDS = -2536.90379174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88460039 eV energy without entropy = -417.88439732 energy(sigma->0) = -417.88453270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7412 total energy-change (2. order) :-0.5995889E-03 (-0.2191108E-05) number of electron 674.0000010 magnetization 0.0034292 augmentation part 200.2209740 magnetization 0.0090205 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.121403 electrons x Angstroem Tr[quadrupol] -14250.668574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000431 eV added-field ion interaction -2.772930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25664E-02 rms(broyden)= 0.25663E-02 rms(prec ) = 0.32875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 23.3805 11.8805 2.6873 2.6873 1.9486 1.9486 1.7020 1.7020 1.4914 1.4914 0.9924 0.9924 0.9923 0.9923 0.7413 0.7413 0.7782 0.6504 0.5649 0.5649 0.5159 0.0781 0.4259 0.4259 0.1546 0.3885 0.3776 0.1680 0.1659 0.3392 0.3392 0.1899 0.1942 0.2109 0.3131 0.3131 0.2921 0.2411 0.2434 0.2473 0.2552 0.2666 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87902202 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406716.41355760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05477107 PAW double counting = 61577.40634065 -59956.01490871 entropy T*S EENTRO = -0.00019412 eigenvalues EBANDS = -2537.08567746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88519998 eV energy without entropy = -417.88500586 energy(sigma->0) = -417.88513527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6986 total energy-change (2. order) :-0.4542923E-03 (-0.1275676E-05) number of electron 674.0000010 magnetization -0.0001027 augmentation part 200.2209321 magnetization 0.0008034 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.122384 electrons x Angstroem Tr[quadrupol] -14250.692327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction -2.430185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13928E-02 rms(broyden)= 0.13926E-02 rms(prec ) = 0.15923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 23.3554 11.9277 3.0645 2.4977 1.9493 1.9493 1.7852 1.7852 1.4836 1.4836 1.1000 0.9831 0.9831 0.9905 0.9905 0.7381 0.7381 0.6890 0.5682 0.5682 0.5571 0.5571 0.0779 0.4508 0.3929 0.1546 0.3772 0.1679 0.1659 0.3447 0.3447 0.1942 0.1899 0.2108 0.3116 0.3116 0.2961 0.2961 0.2411 0.2435 0.2461 0.2559 0.2630 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22176015 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406716.70501859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05578953 PAW double counting = 61577.41803797 -59956.02579119 entropy T*S EENTRO = -0.00018594 eigenvalues EBANDS = -2537.13925038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88565427 eV energy without entropy = -417.88546833 energy(sigma->0) = -417.88559229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.2429368E-03 (-0.6655406E-06) number of electron 674.0000010 magnetization 0.0044592 augmentation part 200.2208642 magnetization 0.0052426 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.123579 electrons x Angstroem Tr[quadrupol] -14250.737845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -1.716496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10178E-02 rms(broyden)= 0.10176E-02 rms(prec ) = 0.11286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 19.1604 10.5828 2.6812 2.0832 2.0832 1.7442 1.7442 1.3572 1.3572 1.3025 1.3025 0.9334 0.7035 0.7035 0.7306 0.6851 0.6851 0.6235 0.5076 0.5076 0.4146 0.4146 0.1238 0.3918 0.1452 0.3619 0.1658 0.1689 0.1949 0.1899 0.3317 0.3220 0.3030 0.2961 0.2807 0.2642 0.2404 0.2517 0.2487 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93544090 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.09502859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05733234 PAW double counting = 61577.15216020 -59955.75888692 entropy T*S EENTRO = -0.00017539 eigenvalues EBANDS = -2537.46574392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88589721 eV energy without entropy = -417.88572182 energy(sigma->0) = -417.88583874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6721 total energy-change (2. order) :-0.1368236E-04 (-0.8183756E-06) number of electron 674.0000010 magnetization -0.0005344 augmentation part 200.2206808 magnetization -0.0007927 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.127723 electrons x Angstroem Tr[quadrupol] -14250.493492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction -6.728068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25101E-02 rms(broyden)= 0.25099E-02 rms(prec ) = 0.35774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 19.1324 10.6239 2.7222 2.4108 2.0348 1.7776 1.7776 1.3483 1.3483 1.3352 1.3352 0.9299 0.7004 0.7004 0.7695 0.7153 0.6623 0.6623 0.0780 0.5365 0.5007 0.4554 0.4554 0.3917 0.3684 0.3684 0.1531 0.1658 0.1684 0.1945 0.1899 0.3301 0.3200 0.2998 0.2919 0.2809 0.2643 0.2533 0.2405 0.2480 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92383804 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.62025764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05932743 PAW double counting = 61576.87508504 -59955.48111467 entropy T*S EENTRO = -0.00017918 eigenvalues EBANDS = -2531.93161410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88591089 eV energy without entropy = -417.88573171 energy(sigma->0) = -417.88585116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6415 total energy-change (2. order) :-0.1944257E-03 (-0.4972447E-06) number of electron 674.0000010 magnetization -0.0095062 augmentation part 200.2207065 magnetization -0.0084386 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.125007 electrons x Angstroem Tr[quadrupol] -14250.768681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -1.363356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15939E-02 rms(broyden)= 0.15934E-02 rms(prec ) = 0.22205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 19.4658 11.2627 2.6477 2.6477 1.9202 1.7012 1.7012 1.4085 1.4085 1.4090 1.4090 1.0825 0.6907 0.6907 0.7875 0.7643 0.7643 0.5900 0.5900 0.5824 0.0254 0.4567 0.4567 0.4118 0.3895 0.3666 0.3666 0.1548 0.1659 0.1679 0.1945 0.1899 0.3290 0.3193 0.3001 0.2923 0.2810 0.2645 0.2533 0.2469 0.2444 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28856994 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.75789690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05947890 PAW double counting = 61576.78845001 -59955.39515353 entropy T*S EENTRO = -0.00017167 eigenvalues EBANDS = -2537.15838622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88610532 eV energy without entropy = -417.88593364 energy(sigma->0) = -417.88604809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6319 total energy-change (2. order) :-0.3778373E-03 (-0.2471328E-06) number of electron 674.0000010 magnetization -0.0059437 augmentation part 200.2204428 magnetization -0.0022771 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.125232 electrons x Angstroem Tr[quadrupol] -14250.882161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 0.876064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10928E-02 rms(broyden)= 0.10926E-02 rms(prec ) = 0.14444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 19.4613 11.3741 2.8037 2.5873 1.7136 1.7136 1.4100 1.4100 1.8670 1.3993 1.3993 1.3765 0.7052 0.7052 0.8093 0.8093 0.0271 0.6473 0.6473 0.6015 0.6015 0.4840 0.4494 0.1551 0.1659 0.1679 0.1944 0.1899 0.4129 0.3925 0.3685 0.3600 0.3600 0.3282 0.3171 0.2986 0.2804 0.2804 0.2659 0.2555 0.2466 0.2441 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52798819 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.81535247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05928619 PAW double counting = 61576.84560987 -59955.45289941 entropy T*S EENTRO = -0.00018414 eigenvalues EBANDS = -2539.33993556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88648315 eV energy without entropy = -417.88629902 energy(sigma->0) = -417.88642177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5629 total energy-change (2. order) :-0.9737162E-04 (-0.2804869E-06) number of electron 674.0000010 magnetization -0.0059025 augmentation part 200.2203256 magnetization -0.0031617 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.128512 electrons x Angstroem Tr[quadrupol] -14250.592113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -4.852460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18117E-02 rms(broyden)= 0.18114E-02 rms(prec ) = 0.26318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 19.6279 11.3633 2.8990 2.8990 2.0587 1.6819 1.6819 1.4231 1.4231 1.6187 1.2779 1.2779 1.0552 0.6850 0.6850 0.8219 0.7049 0.7049 0.6641 0.6641 0.0197 0.5432 0.4379 0.4379 0.3882 0.3882 0.3672 0.3672 0.1558 0.1659 0.1679 0.1945 0.1899 0.3297 0.3184 0.3035 0.2923 0.2781 0.2564 0.2564 0.2468 0.2405 0.2433 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79943966 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406717.94846900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05967625 PAW double counting = 61576.84851984 -59955.45641039 entropy T*S EENTRO = -0.00018529 eigenvalues EBANDS = -2533.47815576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88658052 eV energy without entropy = -417.88639523 energy(sigma->0) = -417.88651876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5287 total energy-change (2. order) :-0.1868722E-03 (-0.2309926E-06) number of electron 674.0000010 magnetization -0.0056859 augmentation part 200.2204011 magnetization -0.0030494 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.130618 electrons x Angstroem Tr[quadrupol] -14250.453847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction -7.659987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23319E-02 rms(broyden)= 0.23318E-02 rms(prec ) = 0.34286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 11.7650 3.3502 3.3502 2.9615 1.9276 1.9276 1.9653 1.3252 1.3252 1.2554 1.2554 1.0787 0.7368 0.7368 0.8163 0.0181 0.6397 0.6397 0.5407 0.5407 0.5587 0.4617 0.3903 0.3792 0.3636 0.3636 0.1556 0.1685 0.1658 0.1899 0.3245 0.3112 0.2955 0.2406 0.2472 0.2557 0.2557 0.2547 0.2629 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.99189748 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.04739152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05974215 PAW double counting = 61576.75770309 -59955.36538106 entropy T*S EENTRO = -0.00018663 eigenvalues EBANDS = -2530.57215508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88676740 eV energy without entropy = -417.88658077 energy(sigma->0) = -417.88670519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) :-0.7499832E-04 (-0.7242382E-07) number of electron 674.0000010 magnetization -0.0081512 augmentation part 200.2203662 magnetization -0.0055041 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.130877 electrons x Angstroem Tr[quadrupol] -14250.415366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction -8.456127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15563E-02 rms(broyden)= 0.15562E-02 rms(prec ) = 0.22694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 11.9305 3.7073 3.7073 2.9588 2.0265 1.8672 1.8672 1.3246 1.3246 1.2759 1.2759 1.0374 0.7306 0.7306 0.8280 0.8280 0.0172 0.6151 0.6151 0.5234 0.5234 0.4775 0.4472 0.1557 0.1684 0.1658 0.1898 0.3809 0.3809 0.3536 0.3536 0.3225 0.3094 0.2945 0.2914 0.2405 0.2471 0.2512 0.2637 0.2571 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19575530 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.12521579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05995325 PAW double counting = 61576.72250158 -59955.33017610 entropy T*S EENTRO = -0.00018535 eigenvalues EBANDS = -2529.69847947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88684240 eV energy without entropy = -417.88665705 energy(sigma->0) = -417.88678061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.5716276E-04 (-0.1105170E-06) number of electron 674.0000010 magnetization -0.0076024 augmentation part 200.2204165 magnetization -0.0046659 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.130716 electrons x Angstroem Tr[quadrupol] -14250.397094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction -8.835763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55396E-03 rms(broyden)= 0.55350E-03 rms(prec ) = 0.69088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 11.9563 3.7400 3.7400 2.9578 2.2481 1.8805 1.8805 1.3150 1.3150 1.2207 1.1312 1.1312 1.0873 0.7184 0.7184 0.8430 0.0101 0.6267 0.6267 0.5394 0.5394 0.5541 0.4470 0.1552 0.1685 0.1658 0.1898 0.3856 0.3701 0.3628 0.3628 0.3420 0.3176 0.3041 0.2922 0.2825 0.2405 0.2463 0.2463 0.2569 0.2610 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81612071 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.18955915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06010827 PAW double counting = 61576.67023632 -59955.27791368 entropy T*S EENTRO = -0.00018272 eigenvalues EBANDS = -2529.25471349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88689956 eV energy without entropy = -417.88671684 energy(sigma->0) = -417.88683865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4280 total energy-change (2. order) :-0.5398346E-04 (-0.9416427E-07) number of electron 674.0000010 magnetization -0.0076974 augmentation part 200.2204375 magnetization -0.0051172 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.130315 electrons x Angstroem Tr[quadrupol] -14250.397578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction -8.808643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59599E-03 rms(broyden)= 0.59560E-03 rms(prec ) = 0.79807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 12.0277 3.6320 3.6320 2.8318 2.8318 1.9649 1.9649 1.3263 1.3263 1.3264 1.1895 1.1895 1.0715 0.7153 0.7153 0.8659 0.7134 0.0076 0.6092 0.6092 0.5238 0.4994 0.4994 0.4320 0.1532 0.1680 0.1658 0.1899 0.3828 0.3757 0.3522 0.3522 0.3273 0.3068 0.2371 0.2405 0.2458 0.2841 0.2776 0.2569 0.2615 0.2639 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84324351 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.23478699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06029035 PAW double counting = 61576.68167779 -59955.28921203 entropy T*S EENTRO = -0.00017881 eigenvalues EBANDS = -2529.23699153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88695354 eV energy without entropy = -417.88677473 energy(sigma->0) = -417.88689394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) :-0.4393905E-04 (-0.3716373E-07) number of electron 674.0000010 magnetization -0.0061038 augmentation part 200.2204561 magnetization -0.0035731 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.129944 electrons x Angstroem Tr[quadrupol] -14250.416054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -8.395888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77430E-03 rms(broyden)= 0.77405E-03 rms(prec ) = 0.11009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1114 12.0138 3.6968 3.6968 2.9096 2.9096 2.1912 2.1912 1.2344 1.2344 1.2770 1.2770 1.3088 1.0634 0.9202 0.6916 0.6916 0.0072 0.7220 0.6719 0.6719 0.5371 0.5371 0.5515 0.4455 0.1555 0.1680 0.1658 0.3851 0.3777 0.3567 0.3567 0.1899 0.3320 0.3175 0.3017 0.2995 0.2822 0.2454 0.2454 0.2405 0.2455 0.2587 0.2646 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25600087 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.23201420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06026127 PAW double counting = 61576.69454311 -59955.30194374 entropy T*S EENTRO = -0.00018081 eigenvalues EBANDS = -2529.65266816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88699748 eV energy without entropy = -417.88681667 energy(sigma->0) = -417.88693721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.1389505E-04 (-0.5564587E-08) number of electron 674.0000010 magnetization -0.0033354 augmentation part 200.2204447 magnetization -0.0012894 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.129931 electrons x Angstroem Tr[quadrupol] -14250.415169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -8.395010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57909E-03 rms(broyden)= 0.57877E-03 rms(prec ) = 0.81815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 12.1476 4.1007 4.1007 2.6254 2.6254 1.3059 1.3059 1.0647 1.0647 1.3564 1.1590 0.9551 0.9551 1.0434 0.7817 0.0033 0.6833 0.5018 0.5018 0.5674 0.5674 0.5256 0.4581 0.4026 0.1560 0.1658 0.3806 0.1901 0.2013 0.3610 0.3316 0.3172 0.3015 0.2952 0.2828 0.2406 0.2473 0.2581 0.2581 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25687885 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.23729288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06027071 PAW double counting = 61576.70198252 -59955.30930256 entropy T*S EENTRO = -0.00018079 eigenvalues EBANDS = -2529.64837141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88701138 eV energy without entropy = -417.88683059 energy(sigma->0) = -417.88695111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2842 total energy-change (2. order) :-0.1625295E-04 (-0.1860329E-07) number of electron 674.0000010 magnetization -0.0018952 augmentation part 200.2204203 magnetization -0.0005909 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.129803 electrons x Angstroem Tr[quadrupol] -14250.433682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -7.999459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49340E-03 rms(broyden)= 0.49302E-03 rms(prec ) = 0.71670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 12.1452 4.2357 4.2357 2.7805 2.7805 1.8700 1.4419 1.3193 1.3193 1.0673 1.0673 0.9357 0.9357 0.9784 0.8082 0.0043 0.6704 0.6704 0.5168 0.5168 0.5681 0.5681 0.4675 0.4253 0.1564 0.1658 0.1892 0.1892 0.3812 0.3546 0.3546 0.3200 0.3160 0.2969 0.2941 0.2826 0.2641 0.2506 0.2506 0.2406 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65243173 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.25445417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06033684 PAW double counting = 61576.71571287 -59955.32315994 entropy T*S EENTRO = -0.00018199 eigenvalues EBANDS = -2530.02671714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88702763 eV energy without entropy = -417.88684564 energy(sigma->0) = -417.88696697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) :-0.3827467E-04 (-0.2142187E-07) number of electron 674.0000010 magnetization -0.0018891 augmentation part 200.2204135 magnetization -0.0011562 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.129600 electrons x Angstroem Tr[quadrupol] -14250.451275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -7.600297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39605E-03 rms(broyden)= 0.39557E-03 rms(prec ) = 0.57438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 12.1452 4.5496 4.5496 3.0022 2.7204 2.0573 1.3278 1.3278 1.3673 1.0719 1.0719 0.9205 0.9205 1.0283 0.9850 0.7677 0.6985 0.0011 0.5165 0.5165 0.5911 0.5333 0.5176 0.4514 0.1565 0.1658 0.1830 0.1899 0.3850 0.3656 0.3656 0.3418 0.3187 0.3072 0.2957 0.2890 0.2820 0.2640 0.2351 0.2487 0.2414 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05159436 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.26618436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06034336 PAW double counting = 61576.71463244 -59955.32204016 entropy T*S EENTRO = -0.00018253 eigenvalues EBANDS = -2530.41423319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88706590 eV energy without entropy = -417.88688338 energy(sigma->0) = -417.88700506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.3302601E-04 (-0.8948632E-08) number of electron 674.0000010 magnetization -0.0013405 augmentation part 200.2204055 magnetization -0.0006858 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.129487 electrons x Angstroem Tr[quadrupol] -14250.469166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -7.207330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24364E-03 rms(broyden)= 0.24286E-03 rms(prec ) = 0.34161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 12.1478 4.7202 4.7202 3.0572 2.6633 2.1886 1.3235 1.3235 1.0592 1.0592 1.1943 1.1943 1.1046 0.9449 0.9449 0.7998 0.0023 0.7012 0.5195 0.5195 0.6350 0.5634 0.5634 0.4533 0.1559 0.1658 0.1780 0.1899 0.3917 0.3776 0.3687 0.3528 0.3330 0.3191 0.3066 0.2959 0.2879 0.2822 0.2640 0.2360 0.2389 0.2491 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44456290 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.26760709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06030840 PAW double counting = 61576.71392076 -59955.32138145 entropy T*S EENTRO = -0.00018351 eigenvalues EBANDS = -2530.80572311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88709893 eV energy without entropy = -417.88691542 energy(sigma->0) = -417.88703776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.2129890E-04 (-0.6238540E-08) number of electron 674.0000010 magnetization -0.0013854 augmentation part 200.2203931 magnetization -0.0009135 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.129432 electrons x Angstroem Tr[quadrupol] -14250.487713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -6.818099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12949E-03 rms(broyden)= 0.12803E-03 rms(prec ) = 0.17259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 12.1980 4.8438 4.8438 3.3337 2.6624 2.1944 1.3234 1.3234 1.3523 1.3523 1.0530 1.0530 1.2150 0.8968 0.8968 0.9046 0.7639 0.7353 0.0025 0.5166 0.5166 0.6131 0.5513 0.4623 0.4623 0.3917 0.1578 0.1658 0.1756 0.1902 0.3624 0.3627 0.3481 0.3264 0.3183 0.3070 0.2959 0.2393 0.2393 0.2836 0.2480 0.2494 0.2639 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83379377 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.27080411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06030132 PAW double counting = 61576.72151831 -59955.32900744 entropy T*S EENTRO = -0.00018316 eigenvalues EBANDS = -2531.19174310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88712023 eV energy without entropy = -417.88693707 energy(sigma->0) = -417.88705917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2518194E-04 (-0.1123835E-07) number of electron 674.0000010 magnetization -0.0002143 augmentation part 200.2203926 magnetization 0.0002033 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.129325 electrons x Angstroem Tr[quadrupol] -14250.545261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -5.654865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11733E-03 rms(broyden)= 0.11573E-03 rms(prec ) = 0.15456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 10.8008 5.2995 3.4444 2.5660 2.2368 1.9025 1.9025 1.6248 1.2028 1.2028 1.0116 1.0116 0.9428 0.7740 0.7630 0.7630 0.0025 0.6723 0.6090 0.5094 0.5094 0.4511 0.4511 0.1563 0.1659 0.1761 0.4029 0.3725 0.2207 0.2318 0.3391 0.3374 0.2431 0.2486 0.2629 0.2728 0.3200 0.3076 0.3024 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.99702857 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.26947265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06026400 PAW double counting = 61576.72027263 -59955.32777131 entropy T*S EENTRO = -0.00018353 eigenvalues EBANDS = -2532.35628730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88714541 eV energy without entropy = -417.88696188 energy(sigma->0) = -417.88708423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2665 total energy-change (2. order) :-0.1449449E-04 (-0.1264571E-07) number of electron 674.0000010 magnetization -0.0003013 augmentation part 200.2203811 magnetization -0.0002092 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.129330 electrons x Angstroem Tr[quadrupol] -14250.622691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -4.111612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39431E-04 rms(broyden)= 0.34375E-04 rms(prec ) = 0.36250E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1363 10.8005 5.5971 3.5510 2.5832 2.5342 1.9577 1.9577 1.5328 1.2102 1.2102 1.0326 1.0326 0.9529 0.7688 0.7688 0.7576 0.0042 0.6640 0.6640 0.5170 0.5170 0.5210 0.4543 0.1556 0.1659 0.1755 0.4154 0.3881 0.2190 0.3562 0.2301 0.3356 0.3338 0.2428 0.2486 0.3185 0.3081 0.2630 0.2672 0.2899 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54028178 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.27322979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06026744 PAW double counting = 61576.71891371 -59955.32640368 entropy T*S EENTRO = -0.00018376 eigenvalues EBANDS = -2533.89580978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88715990 eV energy without entropy = -417.88697615 energy(sigma->0) = -417.88709865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2450 total energy-change (2. order) :-0.6940361E-05 (-0.6719797E-08) number of electron 674.0000010 magnetization -0.0003013 augmentation part 200.2203811 magnetization -0.0002092 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.129358 electrons x Angstroem Tr[quadrupol] -14250.681077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -2.954620 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69727342 Ewald energy TEWEN = 356806.33837086 -Hartree energ DENC = -406718.27384246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06026068 PAW double counting = 61576.71560918 -59955.32310407 entropy T*S EENTRO = -0.00018385 eigenvalues EBANDS = -2535.05218392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88716684 eV energy without entropy = -417.88698300 energy(sigma->0) = -417.88710556 -------------------------------------------------------------------------------------------------------- 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 -73.8375 2 -73.8394 3 -73.8405 4 -73.8435 5 -73.8265 6 -73.8157 7 -73.8256 8 -73.8280 9 -73.8499 10 -73.8328 11 -73.8498 12 -73.8195 13 -73.8415 14 -73.8465 15 -73.8503 16 -73.8371 17 -74.3640 18 -74.3667 19 -74.3493 20 -74.3385 21 -74.3669 22 -74.3611 23 -74.3453 24 -74.3641 25 -74.3326 26 -74.3569 27 -74.3546 28 -74.3601 29 -74.3698 30 -74.3681 31 -74.3633 32 -74.3290 33 -74.3597 34 -74.3509 35 -74.3635 36 -74.3663 37 -74.3616 38 -74.3555 39 -74.3566 40 -74.3644 41 -74.3396 42 -74.3487 43 -74.3491 44 -74.3358 45 -74.3309 46 -74.3542 47 -74.3835 48 -74.3533 49 -73.8449 50 -73.8596 51 -73.8568 52 -73.8719 53 -74.2424 54 -73.8259 55 -73.8472 56 -73.8659 57 -73.8703 58 -73.8496 59 -73.8572 60 -73.8447 61 -73.8708 62 -73.8445 63 -73.8252 64 -73.8687 65 -40.3466 66 -39.6231 67 -39.4014 68 -40.6693 69 -76.9272 70 -77.1891 71 -76.9334 72 -75.8720 73 -95.1451 E-fermi : -0.1911 XC(G=0): -5.1092 alpha+bet : -5.3882 Fermi energy: -0.1910722674 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5362 1.00000 2 -21.5053 1.00000 3 -21.0868 1.00000 4 -20.4614 1.00000 5 -12.7023 1.00000 6 -9.8007 1.00000 7 -9.7787 1.00000 8 -9.4087 1.00000 9 -8.4437 1.00000 10 -7.9703 1.00000 11 -7.9481 1.00000 12 -7.9477 1.00000 13 -7.9437 1.00000 14 -7.9403 1.00000 15 -7.9371 1.00000 16 -7.7001 1.00000 17 -7.3113 1.00000 18 -7.2623 1.00000 19 -7.1630 1.00000 20 -7.0173 1.00000 21 -7.0148 1.00000 22 -7.0105 1.00000 23 -6.9504 1.00000 24 -6.8741 1.00000 25 -6.8722 1.00000 26 -6.8701 1.00000 27 -6.8625 1.00000 28 -6.8594 1.00000 29 -6.8570 1.00000 30 -6.8520 1.00000 31 -6.8464 1.00000 32 -6.6227 1.00000 33 -6.4101 1.00000 34 -6.4063 1.00000 35 -6.3906 1.00000 36 -6.1236 1.00000 37 -6.1210 1.00000 38 -6.1137 1.00000 39 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-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82361 E6 (eV) : -20.0096 E8 (eV) : -17.8140 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392238.09971392069.60465************ -237.19785 -157.08437 125.79232 Hartree402562.91752402387.45022************ -199.70086 -133.63852 94.11559 E(xc) -2991.47364 -2991.29706 -3009.62794 -0.13358 -0.16871 0.09497 Local ************************813578.96668 435.19864 294.39023 -215.17732 n-local 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-.179E+02 0.296E-04 0.936E-05 0.584E-03 ----------------------------------------------------------------------------------------------- -.346E+02 -.133E+02 0.236E+02 0.284E-12 0.213E-13 0.241E-10 0.346E+02 0.133E+02 -.235E+02 0.215E-03 0.462E-04 -.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96070 6.34642 0.04890 -0.000881 0.001573 -0.010048 9.57632 8.74901 0.04781 -0.001258 0.001584 -0.010326 8.19092 6.34751 0.05871 -0.001883 0.006891 0.009010 6.80415 8.74789 0.05923 0.000950 0.000020 0.010059 12.34569 3.94590 0.04792 -0.002489 0.001959 -0.022688 10.96177 1.54790 0.04871 0.001694 -0.001349 -0.005829 9.57721 3.94670 0.05142 0.000187 0.003546 -0.003831 2.64563 1.54743 0.04317 0.000864 0.001046 -0.021074 15.12018 8.74827 0.06002 0.002720 0.001544 0.009970 13.73203 6.34809 0.05370 0.003086 0.005874 -0.010153 12.34610 8.74805 0.05374 0.001451 0.002505 -0.006777 5.41911 6.34731 0.05656 0.003215 0.007359 0.018762 8.19091 1.54709 0.05073 0.001091 0.001136 -0.005984 6.80558 3.94703 0.05962 0.004822 0.003765 -0.002129 5.41791 1.54590 0.05405 0.001747 0.001185 -0.010363 4.03231 3.94544 0.05372 0.001732 0.003648 -0.020833 12.34665 7.14475 2.34572 -0.002487 -0.000063 -0.006125 10.95915 4.74296 2.34753 -0.007128 -0.004481 -0.002834 9.57313 7.14839 2.34644 0.004153 0.002560 0.006165 13.73410 4.74494 2.34030 -0.003252 -0.000031 -0.011564 10.96027 9.54443 2.34934 -0.001721 -0.003404 -0.000158 4.03309 2.34364 2.34465 -0.006683 -0.006269 -0.016829 8.19060 9.54528 2.34208 0.003796 -0.001132 0.002338 12.34586 2.34046 2.34198 -0.013679 -0.014223 -0.016613 8.18452 4.74864 2.35727 0.003351 -0.003287 0.009827 6.79834 7.14156 2.36623 -0.000425 -0.002119 0.033341 5.41782 4.74618 2.35636 -0.004567 -0.002119 0.000469 15.12299 7.14237 2.35887 -0.003658 -0.005851 0.021556 9.57558 2.34275 2.34706 0.001351 -0.009833 0.001163 13.73140 9.54315 2.34839 -0.003063 -0.001606 0.007899 6.80198 2.34391 2.34940 0.007796 -0.006699 -0.003930 16.50524 9.53381 2.35896 0.000896 -0.002039 0.010589 5.42184 3.13542 4.60633 -0.010077 -0.018685 -0.032829 4.02663 5.53506 4.60751 -0.009278 -0.022324 -0.030224 2.63378 3.13472 4.58990 -0.018082 -0.013488 -0.041695 12.33926 5.53255 4.59538 -0.010807 -0.008519 -0.024363 6.80727 0.74098 4.60576 0.001799 -0.005207 -0.018364 10.95844 7.93509 4.60399 -0.000178 -0.000549 -0.019712 4.02808 0.73806 4.60218 -0.004950 -0.004050 -0.021936 13.73017 7.94303 4.60532 -0.007046 -0.007252 -0.012289 9.57083 5.53390 4.61020 0.003288 -0.008327 -0.017286 8.19472 3.14116 4.60787 0.008672 -0.011813 -0.013669 6.79614 5.54004 4.63607 -0.013753 -0.025900 -0.028763 10.95510 3.13683 4.61194 -0.014281 -0.011675 -0.012512 8.18923 7.93905 4.60981 -0.004858 0.006525 -0.016629 1.25352 0.73493 4.60130 -0.004364 -0.019966 -0.006137 5.41660 7.91711 4.65295 -0.005740 0.002853 -0.017900 9.57756 0.73820 4.60232 -0.000961 -0.008999 -0.002653 6.81286 3.90107 6.90644 -0.011162 -0.032746 0.009302 5.41583 1.51943 6.90350 -0.013589 -0.022217 0.005143 4.00722 3.89059 6.86416 -0.013928 -0.015729 -0.014510 8.18655 1.52762 6.91479 0.008241 -0.017376 0.004814 5.39987 6.30110 6.93808 0.010620 0.007971 0.067015 15.10487 8.74597 6.90206 -0.012614 -0.011695 0.028510 13.69769 6.33206 6.87427 -0.015218 -0.013098 -0.005531 12.33794 8.73502 6.90141 -0.005932 -0.015749 0.012507 2.63925 1.52256 6.90132 -0.020117 -0.020912 -0.000375 12.33495 3.92548 6.90478 -0.015418 -0.008522 0.001775 10.95666 1.53064 6.90685 -0.005206 -0.008537 0.026058 9.57257 3.92552 6.93700 0.006897 -0.000657 -0.006075 9.57015 8.72680 6.90163 -0.004488 -0.004962 0.015902 8.19878 6.32617 6.91512 0.014119 -0.029886 0.086203 6.80931 8.73744 6.90822 -0.006446 -0.002289 0.033864 10.95200 6.32739 6.90558 -0.008094 -0.001736 0.015268 8.78620 3.21459 9.24398 -0.111664 -0.048073 -0.700689 8.33554 5.62806 9.03680 -0.003550 0.178539 0.701933 5.61299 5.12721 9.43756 -0.083181 0.360538 0.016832 5.40593 6.71618 9.51990 -0.032912 -0.127242 0.057002 8.35049 5.72974 10.07718 0.051544 -0.025936 -0.549685 5.06128 5.91404 9.07496 0.268979 0.135292 0.284878 8.81177 3.26206 10.22794 0.257026 0.023967 0.867514 6.48345 4.09040 10.30724 0.302373 0.204179 0.170404 7.84843 4.40189 10.83951 -0.457390 -0.327441 -0.764156 ----------------------------------------------------------------------------------- total drift: 0.000180 -0.000470 -0.003956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7107809460 eV energy without entropy= -455.7105970974 energy(sigma->0) = -455.71071966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.213 7.204 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.199 7.836 24 0.365 0.273 7.196 7.834 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.364 0.271 7.201 7.837 33 0.366 0.274 7.198 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.837 41 0.365 0.272 7.200 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.274 7.197 7.837 44 0.365 0.272 7.201 7.838 45 0.365 0.272 7.202 7.839 46 0.365 0.272 7.198 7.836 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.837 49 0.373 0.216 7.216 7.804 50 0.376 0.216 7.202 7.794 51 0.376 0.215 7.215 7.805 52 0.377 0.218 7.202 7.797 53 0.358 0.246 7.163 7.767 54 0.375 0.213 7.210 7.798 55 0.374 0.212 7.212 7.799 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.216 7.202 7.793 60 0.378 0.220 7.209 7.807 61 0.376 0.216 7.200 7.793 62 0.381 0.222 7.216 7.819 63 0.374 0.213 7.209 7.796 64 0.376 0.216 7.201 7.793 65 1.146 0.648 0.345 2.139 66 1.082 0.596 0.294 1.972 67 1.098 0.695 0.321 2.114 68 1.166 0.615 0.347 2.129 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.786 71 0.150 0.636 0.000 0.786 72 0.152 0.629 0.000 0.781 73 0.518 0.671 0.099 1.287 -------------------------------------------------- tot 29.30 21.39 462.25 512.93 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): 6042.764 User time (sec): 4796.641 System time (sec): 1246.123 Elapsed time (sec): 6051.147 Maximum memory used (kb): 220368. Average memory used (kb): N/A Minor page faults: 147283 Major page faults: 9 Voluntary context switches: 3460