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 14:04:50 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 5 2.77 10 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 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 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 1 2.77 6 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 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- 11 2.77 1 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 2.79 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 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 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 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 2.79 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 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.744 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 28 2.77 27 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 33 2.77 31 2.77 39 2.77 23 2.77 21 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 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 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 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 2.77 25 2.77 19 2.77 43 2.78 23 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 2.77 28 2.77 33 2.77 25 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 44 2.77 48 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 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.79 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 27 2.77 29 2.77 25 2.77 14 2.79 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 0.326 0.158- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.80 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 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.82 37 0.575 0.077 0.158- 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 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 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 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 45 2.78 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 29 2.77 41 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 2.78 23 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77 47 2.78 57 2.80 59 2.81 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78 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 2.76 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 2.80 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 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80 54 2.81 63 2.81 34 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 2.80 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 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 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 2.82 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 2.81 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82 42 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 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 2.25 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 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 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 2.80 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 1.01 60 2.53 66 0.458 0.587 0.311- 69 1.02 62 2.25 67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77 68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62 69 0.455 0.596 0.347- 66 1.02 70 0.149 0.616 0.313- 68 0.97 67 1.02 71 0.627 0.340 0.353- 65 1.01 72 0.371 0.428 0.355- 67 1.60 73 0.479 0.457 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) 0.658117560 0.660983530 0.001704850 0.408135080 0.911211180 0.001664130 0.408219390 0.661114980 0.002064230 0.158160780 0.911083200 0.002084830 0.908042490 0.410972400 0.001653530 0.908114930 0.161198180 0.001706490 0.658285650 0.411063490 0.001800760 0.158046550 0.161164110 0.001493100 0.908231770 0.911129470 0.002112730 0.908004330 0.661175610 0.001865800 0.658019290 0.911118080 0.001872460 0.158242140 0.661094650 0.002007020 0.658218630 0.161130190 0.001773950 0.408298010 0.411099110 0.002082270 0.408177340 0.161007790 0.001877140 0.158239970 0.410935150 0.001853600 0.741548960 0.744122300 0.080705320 0.741456530 0.493965470 0.080776540 0.491224870 0.744498860 0.080748020 0.991635270 0.494179890 0.080508180 0.491553480 0.994031830 0.080836780 0.241698980 0.244054120 0.080649840 0.241706100 0.994118910 0.080601060 0.991633170 0.243698220 0.080565420 0.490977970 0.494551660 0.081118260 0.241293920 0.743815880 0.081457240 0.241509060 0.494301880 0.081064130 0.992070490 0.743884660 0.081187750 0.741723350 0.243946760 0.080761180 0.741555310 0.993924300 0.080818130 0.491523020 0.244078670 0.080831300 0.992233210 0.992961400 0.081183630 0.325773560 0.326469060 0.158490980 0.074979580 0.576396690 0.158559470 0.074266150 0.326411840 0.157909540 0.824819800 0.576177260 0.158122390 0.575420500 0.077145760 0.158494660 0.575193210 0.826437960 0.158430410 0.324870880 0.076850140 0.158366750 0.824757910 0.827239780 0.158482400 0.575066660 0.576347550 0.158647610 0.575594650 0.327110270 0.158567370 0.324527090 0.576856770 0.159524320 0.824752530 0.326629080 0.158702720 0.325186710 0.826856850 0.158639100 0.074813230 0.076442600 0.158357590 0.076204930 0.824629590 0.160100600 0.825453200 0.076832110 0.158393840 0.411393960 0.406162930 0.237768760 0.409379540 0.158105060 0.237644760 0.158775220 0.405172310 0.236283840 0.658932350 0.159007960 0.238028800 0.158944540 0.656410600 0.238846570 0.906927120 0.910844630 0.237628990 0.905710530 0.659429410 0.236630930 0.657963680 0.909690590 0.237583110 0.158730200 0.158455370 0.237560730 0.908104530 0.408803220 0.237685100 0.908551320 0.159371600 0.237790630 0.659026850 0.408819330 0.238797300 0.408737510 0.908864230 0.237596730 0.410134880 0.658858540 0.238062360 0.159168500 0.909986880 0.237845430 0.658284560 0.658997340 0.237732780 0.624729130 0.334693650 0.317795530 0.458488200 0.586918090 0.311465000 0.238943540 0.535044860 0.324977590 0.138207870 0.699255060 0.327835400 0.454967820 0.595846030 0.346553310 0.148625380 0.616372960 0.312676130 0.626629830 0.339809360 0.352561910 0.370629440 0.427922090 0.354626330 0.478599510 0.457028080 0.372583910 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) 0.65811756 0.66098353 0.00170485 0.40813508 0.91121118 0.00166413 0.40821939 0.66111498 0.00206423 0.15816078 0.91108320 0.00208483 0.90804249 0.41097240 0.00165353 0.90811493 0.16119818 0.00170649 0.65828565 0.41106349 0.00180076 0.15804655 0.16116411 0.00149310 0.90823177 0.91112947 0.00211273 0.90800433 0.66117561 0.00186580 0.65801929 0.91111808 0.00187246 0.15824214 0.66109465 0.00200702 0.65821863 0.16113019 0.00177395 0.40829801 0.41109911 0.00208227 0.40817734 0.16100779 0.00187714 0.15823997 0.41093515 0.00185360 0.74154896 0.74412230 0.08070532 0.74145653 0.49396547 0.08077654 0.49122487 0.74449886 0.08074802 0.99163527 0.49417989 0.08050818 0.49155348 0.99403183 0.08083678 0.24169898 0.24405412 0.08064984 0.24170610 0.99411891 0.08060106 0.99163317 0.24369822 0.08056542 0.49097797 0.49455166 0.08111826 0.24129392 0.74381588 0.08145724 0.24150906 0.49430188 0.08106413 0.99207049 0.74388466 0.08118775 0.74172335 0.24394676 0.08076118 0.74155531 0.99392430 0.08081813 0.49152302 0.24407867 0.08083130 0.99223321 0.99296140 0.08118363 0.32577356 0.32646906 0.15849098 0.07497958 0.57639669 0.15855947 0.07426615 0.32641184 0.15790954 0.82481980 0.57617726 0.15812239 0.57542050 0.07714576 0.15849466 0.57519321 0.82643796 0.15843041 0.32487088 0.07685014 0.15836675 0.82475791 0.82723978 0.15848240 0.57506666 0.57634755 0.15864761 0.57559465 0.32711027 0.15856737 0.32452709 0.57685677 0.15952432 0.82475253 0.32662908 0.15870272 0.32518671 0.82685685 0.15863910 0.07481323 0.07644260 0.15835759 0.07620493 0.82462959 0.16010060 0.82545320 0.07683211 0.15839384 0.41139396 0.40616293 0.23776876 0.40937954 0.15810506 0.23764476 0.15877522 0.40517231 0.23628384 0.65893235 0.15900796 0.23802880 0.15894454 0.65641060 0.23884657 0.90692712 0.91084463 0.23762899 0.90571053 0.65942941 0.23663093 0.65796368 0.90969059 0.23758311 0.15873020 0.15845537 0.23756073 0.90810453 0.40880322 0.23768510 0.90855132 0.15937160 0.23779063 0.65902685 0.40881933 0.23879730 0.40873751 0.90886423 0.23759673 0.41013488 0.65885854 0.23806236 0.15916850 0.90998688 0.23784543 0.65828456 0.65899734 0.23773278 0.62472913 0.33469365 0.31779553 0.45848820 0.58691809 0.31146500 0.23894354 0.53504486 0.32497759 0.13820787 0.69925506 0.32783540 0.45496782 0.59584603 0.34655331 0.14862538 0.61637296 0.31267613 0.62662983 0.33980936 0.35256191 0.37062944 0.42792209 0.35462633 0.47859951 0.45702808 0.37258391 position of ions in cartesian coordinates (Angst): 10.96061074 6.34645713 0.04953001 9.57620452 8.74902690 0.04834699 8.19074382 6.34771925 0.05997086 6.80405541 8.74779810 0.06056934 12.34557918 3.94596627 0.04803904 10.96177176 1.54775012 0.04957765 9.57705543 3.94684088 0.05231642 2.64565100 1.54742300 0.04337816 15.12027273 8.74824236 0.06137991 13.73214475 6.34830139 0.05420599 12.34612926 8.74813300 0.05439948 5.41915875 6.34752405 0.05830877 8.19081998 1.54709731 0.05153753 6.80566534 3.94718288 0.06049497 5.41795909 1.54592208 0.05453545 4.03238836 3.94560862 0.05385155 12.34648169 7.14471701 2.34468431 10.95872539 4.74282722 2.34675342 9.57325139 7.14833257 2.34592485 13.73362028 4.74488598 2.33895692 10.96016786 9.54423235 2.34850354 4.03259350 2.34329441 2.34307248 8.19061807 9.54506845 2.34165531 12.34506473 2.33987722 2.34061988 8.18494457 4.74845554 2.35668121 6.79850629 7.14177491 2.36652940 5.41772348 4.74605727 2.35510861 15.12267109 7.14243531 2.35870007 9.57571773 2.34226359 2.34630718 13.73131665 9.54319990 2.34796171 6.80250333 2.34353012 2.34834433 16.50521926 9.53395458 2.35858037 5.42158281 3.13460442 4.60454545 4.02651642 5.53429354 4.60653525 2.63282852 3.13405502 4.58765322 12.33870233 5.53218668 4.59383702 6.80728216 0.74071779 4.60465236 10.95842503 7.93507378 4.60278575 4.02782523 0.73787938 4.60093627 13.72976834 7.94277249 4.60429618 9.57065865 5.53382172 4.60909593 8.19487836 3.14076102 4.60676476 6.79577473 5.53871102 4.63456647 10.95459900 3.13614085 4.61069701 8.18895047 7.93909577 4.60884869 1.25320230 0.73396637 4.60067015 5.41616808 7.91771065 4.65130880 9.57763058 0.73770627 4.60172330 6.81262636 3.89978797 6.90775628 5.41519663 1.51805142 6.90415378 4.00637661 3.89027650 6.86461577 8.18696845 1.52672064 6.91531107 5.40098040 6.30254997 6.93906926 15.10422922 8.74550746 6.90369562 13.69703365 6.33153519 6.87469957 12.33759950 8.73442690 6.90236270 2.63821480 1.52141493 6.90171250 12.33424227 3.92513881 6.90532575 10.95648442 1.53021215 6.90839165 9.57283266 3.92529349 6.93763785 9.56987340 8.72649258 6.90275839 8.19947220 6.32605396 6.91628607 6.80915050 8.73727174 6.90998373 10.95145191 6.32738665 6.90671097 8.78166542 3.21357311 9.23272707 8.33676235 5.63531514 9.04880990 5.61513644 5.13725246 9.44138325 5.40858111 6.71392260 9.52440953 8.34722384 5.72103708 10.06820998 5.06462632 5.91812713 9.08399615 8.83109697 3.26269179 10.24277431 6.48129505 4.10870933 10.30275070 7.83969581 4.38817154 10.82446173 -------------------------------------------------------------------------------------------------------- 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 4540 (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) : 0.4233607E+04 (-0.2539449E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14248.218018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006208 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859152 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407298.93896713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45108050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00265757 eigenvalues EBANDS = 2477.18489531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.60693241 eV energy without entropy = 4233.60958998 energy(sigma->0) = 4233.60781827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337642E+04 (-0.3934101E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14248.218018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006208 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859152 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407298.93896713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45108050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00361339 eigenvalues EBANDS = -1860.45582372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.03474244 eV energy without entropy = -104.03112905 energy(sigma->0) = -104.03353797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3227196E+03 (-0.3021463E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14248.218018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006208 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859152 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407298.93896713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45108050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00990507 eigenvalues EBANDS = -2183.18894415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.75434441 eV energy without entropy = -426.76424949 energy(sigma->0) = -426.75764611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8532053E+01 (-0.8426268E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14248.218018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006208 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859152 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407298.93896713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45108050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345353 eigenvalues EBANDS = -2191.72454591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28639771 eV energy without entropy = -435.29985125 energy(sigma->0) = -435.29088223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2946802E+00 (-0.2935575E+00) number of electron 674.0000011 magnetization 69.7879321 augmentation part 188.6793007 magnetization 54.5946829 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14248.218018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99607E+01 rms(broyden)= 0.99603E+01 rms(prec ) = 0.10027E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859152 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407298.93896713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45108050 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01353396 eigenvalues EBANDS = -2192.01930650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.58107787 eV energy without entropy = -435.59461183 energy(sigma->0) = -435.58558919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5648359E+02 (-0.1139008E+02) number of electron 674.0000011 magnetization 66.3865187 augmentation part 198.5194294 magnetization 48.1609770 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.048612 electrons x Angstroem Tr[quadrupol] -14239.190763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 0.385314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67436E+01 rms(broyden)= 0.67434E+01 rms(prec ) = 0.69247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03762849 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406570.97994339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.71822980 PAW double counting = 52095.52228648 -50386.79521064 entropy T*S EENTRO = 0.00419806 eigenvalues EBANDS = -2781.00673944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09748457 eV energy without entropy = -379.10168263 energy(sigma->0) = -379.09888392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9893 total energy-change (2. order) :-0.1156105E+03 (-0.1570849E+02) number of electron 674.0000011 magnetization 63.2676413 augmentation part 194.5900961 magnetization 52.7745049 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.597280 electrons x Angstroem Tr[quadrupol] -14263.231696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010437 eV added-field ion interaction -13.644523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89417E+01 rms(broyden)= 0.89414E+01 rms(prec ) = 0.99545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 1.4227 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.99742335 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407393.64395281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06692982 PAW double counting = 57346.43594682 -55684.38896259 entropy T*S EENTRO = -0.00297336 eigenvalues EBANDS = -1999.57448428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.70800698 eV energy without entropy = -494.70503362 energy(sigma->0) = -494.70701586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9829 total energy-change (2. order) : 0.1101012E+03 (-0.5782063E+01) number of electron 674.0000011 magnetization 61.3489753 augmentation part 201.4897852 magnetization 46.3844561 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.291964 electrons x Angstroem Tr[quadrupol] -14250.940566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002494 eV added-field ion interaction 5.798650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33684E+01 rms(broyden)= 0.33681E+01 rms(prec ) = 0.40067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 1.8966 0.6131 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.44853974 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406795.19730969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.47288508 PAW double counting = 60543.87135223 -58916.44514988 entropy T*S EENTRO = -0.00014563 eigenvalues EBANDS = -2478.15905734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.60681941 eV energy without entropy = -384.60667378 energy(sigma->0) = -384.60677087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.1386857E+03 (-0.4977159E+01) number of electron 674.0000011 magnetization 59.4652521 augmentation part 196.6178758 magnetization 46.7629188 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -3.396100 electrons x Angstroem Tr[quadrupol] -14247.297168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.337415 eV added-field ion interaction -6.653179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90778E+01 rms(broyden)= 0.90776E+01 rms(prec ) = 0.12576E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 2.1636 0.7277 0.3152 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66178896 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406731.28933975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09007026 PAW double counting = 61380.66208013 -59757.22819609 entropy T*S EENTRO = -0.00651946 eigenvalues EBANDS = -2662.58444310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.29249298 eV energy without entropy = -523.28597352 energy(sigma->0) = -523.29031982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) : 0.1372641E+03 (-0.3282863E+01) number of electron 674.0000011 magnetization 58.1686058 augmentation part 201.4178623 magnetization 40.6468731 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.610837 electrons x Angstroem Tr[quadrupol] -14251.428820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010916 eV added-field ion interaction -4.270856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35246E+01 rms(broyden)= 0.35243E+01 rms(prec ) = 0.39210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.2243 0.7512 0.3822 0.2742 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37061179 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406848.21204570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.49504041 PAW double counting = 62216.05798854 -60600.31722875 entropy T*S EENTRO = 0.01019516 eigenvalues EBANDS = -2407.83497812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.02835061 eV energy without entropy = -386.03854577 energy(sigma->0) = -386.03174900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9773 total energy-change (2. order) : 0.1030048E+02 (-0.6645060E+00) number of electron 674.0000011 magnetization 57.4054934 augmentation part 201.3134920 magnetization 40.7079555 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.101905 electrons x Angstroem Tr[quadrupol] -14251.661501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 0.408453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18384E+01 rms(broyden)= 0.18383E+01 rms(prec ) = 0.20609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.0041 0.7271 0.7271 0.3235 0.3235 0.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06053277 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406855.08663824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.76098110 PAW double counting = 62444.32734165 -60829.48342186 entropy T*S EENTRO = 0.00011298 eigenvalues EBANDS = -2392.70884445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.72786998 eV energy without entropy = -375.72798296 energy(sigma->0) = -375.72790764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.3852544E+01 (-0.5291425E+00) number of electron 674.0000011 magnetization 56.1436451 augmentation part 200.9673467 magnetization 39.7182977 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.199288 electrons x Angstroem Tr[quadrupol] -14250.884921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -0.985019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01 rms(prec ) = 0.14713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6896 1.9903 0.7830 0.7830 0.5487 0.3079 0.3079 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66620262 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406845.50855610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.94623719 PAW double counting = 61936.12856846 -60314.11349095 entropy T*S EENTRO = -0.00599617 eigenvalues EBANDS = -2409.09544468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.58041355 eV energy without entropy = -379.57441738 energy(sigma->0) = -379.57841482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.2864086E+01 (-0.1781555E+00) number of electron 674.0000011 magnetization 54.0929463 augmentation part 200.7773001 magnetization 38.3954510 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.122091 electrons x Angstroem Tr[quadrupol] -14251.442090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -1.332003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13175E+01 rms(broyden)= 0.13175E+01 rms(prec ) = 0.13929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 2.0908 0.9973 0.6938 0.6938 0.3405 0.3405 0.1065 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31994418 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406873.09373458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.63422120 PAW double counting = 61948.89550477 -60326.25222740 entropy T*S EENTRO = -0.00620108 eigenvalues EBANDS = -2382.34407249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44449933 eV energy without entropy = -382.43829825 energy(sigma->0) = -382.44243231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.8419338E+00 (-0.5933607E-01) number of electron 674.0000011 magnetization 52.0676736 augmentation part 200.5776709 magnetization 36.1510180 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.099152 electrons x Angstroem Tr[quadrupol] -14252.830653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -0.194245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98459E+00 rms(broyden)= 0.98458E+00 rms(prec ) = 0.10242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 2.1527 1.0748 0.7252 0.7252 0.5656 0.1065 0.3103 0.3103 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45785075 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406921.30758021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50176226 PAW double counting = 62138.19511405 -60517.17586635 entropy T*S EENTRO = -0.00921853 eigenvalues EBANDS = -2333.35056114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28643310 eV energy without entropy = -383.27721457 energy(sigma->0) = -383.28336026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.2510149E+01 (-0.5231906E-01) number of electron 674.0000011 magnetization 48.4912250 augmentation part 200.4938314 magnetization 32.7541158 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.103173 electrons x Angstroem Tr[quadrupol] -14253.814472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 0.413535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88438E+00 rms(broyden)= 0.88436E+00 rms(prec ) = 0.91760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 2.1623 1.0600 1.0600 0.6864 0.6864 0.1065 0.3160 0.3160 0.3306 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06560628 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406952.00137460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64503468 PAW double counting = 62188.62116596 -60568.37595929 entropy T*S EENTRO = -0.00432086 eigenvalues EBANDS = -2303.14880081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.79658258 eV energy without entropy = -385.79226171 energy(sigma->0) = -385.79514229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4782901E+01 (-0.1205018E+00) number of electron 674.0000011 magnetization 44.1808096 augmentation part 200.3760277 magnetization 29.3234366 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.116962 electrons x Angstroem Tr[quadrupol] -14254.886253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 0.817776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82032E+00 rms(broyden)= 0.82030E+00 rms(prec ) = 0.87058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 1.9714 1.9714 1.1920 0.6112 0.6112 0.6082 0.1065 0.3208 0.3208 0.2693 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46975941 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406987.46236327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.86337468 PAW double counting = 62093.58720276 -60473.00887138 entropy T*S EENTRO = -0.00475395 eigenvalues EBANDS = -2270.42589751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.57948319 eV energy without entropy = -390.57472924 energy(sigma->0) = -390.57789854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11865 total energy-change (2. order) :-0.5285024E+01 (-0.1841186E+00) number of electron 674.0000011 magnetization 37.8090655 augmentation part 200.2271798 magnetization 23.9270193 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194007 electrons x Angstroem Tr[quadrupol] -14255.390261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001101 eV added-field ion interaction -6.747372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67747E+00 rms(broyden)= 0.67744E+00 rms(prec ) = 0.72748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 2.7411 2.7411 1.1188 0.7623 0.6531 0.6531 0.1065 0.3635 0.3211 0.3211 0.2583 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90391037 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407016.43616120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76162322 PAW double counting = 61872.62112915 -60250.31329068 entropy T*S EENTRO = -0.01215573 eigenvalues EBANDS = -2237.79162816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.86450694 eV energy without entropy = -395.85235122 energy(sigma->0) = -395.86045504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12599 total energy-change (2. order) :-0.6540629E+01 (-0.3612769E+00) number of electron 674.0000011 magnetization 35.9254448 augmentation part 200.0909807 magnetization 24.4124416 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.247916 electrons x Angstroem Tr[quadrupol] -14256.167299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction -11.581006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70319E+00 rms(broyden)= 0.70318E+00 rms(prec ) = 0.73207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 3.5086 2.4688 1.0361 0.8927 0.6365 0.6365 0.1065 0.3494 0.3494 0.3337 0.3337 0.2586 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.06957907 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407041.02271527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.99517579 PAW double counting = 61607.81447345 -59983.18902490 entropy T*S EENTRO = -0.02007108 eigenvalues EBANDS = -2213.45461948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.40513635 eV energy without entropy = -402.38506527 energy(sigma->0) = -402.39844599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) :-0.1246422E+01 (-0.3867250E-01) number of electron 674.0000011 magnetization 33.7794627 augmentation part 200.0763456 magnetization 23.0402588 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.263786 electrons x Angstroem Tr[quadrupol] -14256.236252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002036 eV added-field ion interaction -13.896409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66538E+00 rms(broyden)= 0.66537E+00 rms(prec ) = 0.69883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 3.9385 2.4125 0.9850 0.9850 0.6229 0.6229 0.4686 0.4686 0.1065 0.3037 0.3037 0.2842 0.2375 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.75393849 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407042.22928214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25198914 PAW double counting = 61594.08358205 -59969.39656656 entropy T*S EENTRO = -0.01869101 eigenvalues EBANDS = -2210.49859415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.65155810 eV energy without entropy = -403.63286709 energy(sigma->0) = -403.64532776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.1936596E+01 (-0.5038398E-01) number of electron 674.0000011 magnetization 26.7859401 augmentation part 200.0444670 magnetization 16.8624236 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.276005 electrons x Angstroem Tr[quadrupol] -14256.296806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002229 eV added-field ion interaction -15.363648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64133E+00 rms(broyden)= 0.64132E+00 rms(prec ) = 0.68324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 5.5826 2.2879 1.0467 1.0467 0.7018 0.7018 0.8164 0.6341 0.1065 0.3177 0.3177 0.3457 0.2578 0.2084 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.28650651 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407039.26751641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.83471830 PAW double counting = 61587.23373990 -59962.54636715 entropy T*S EENTRO = -0.00927846 eigenvalues EBANDS = -2212.52202304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.58815428 eV energy without entropy = -405.57887582 energy(sigma->0) = -405.58506146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13627 total energy-change (2. order) :-0.4146318E+01 (-0.2717948E+00) number of electron 674.0000011 magnetization 21.3408762 augmentation part 200.0118181 magnetization 13.8035571 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.277809 electrons x Angstroem Tr[quadrupol] -14256.487742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002258 eV added-field ion interaction -14.635161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56827E+00 rms(broyden)= 0.56826E+00 rms(prec ) = 0.59434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 8.1957 2.1690 1.3879 1.3879 0.9496 0.6882 0.6882 0.6001 0.1065 0.3898 0.3186 0.3186 0.2928 0.2613 0.2076 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.01496468 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407023.92440774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59789580 PAW double counting = 61563.06338190 -59938.48978652 entropy T*S EENTRO = -0.02205203 eigenvalues EBANDS = -2229.37653397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73447181 eV energy without entropy = -409.71241979 energy(sigma->0) = -409.72712114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12534 total energy-change (2. order) :-0.2359787E+01 (-0.1174651E+00) number of electron 674.0000011 magnetization 19.3896836 augmentation part 199.9906123 magnetization 14.6604187 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.231276 electrons x Angstroem Tr[quadrupol] -14256.498280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -10.113662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58952E+00 rms(broyden)= 0.58951E+00 rms(prec ) = 0.59567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 8.8870 2.1777 1.4583 1.4583 0.9123 0.6950 0.6950 0.6119 0.3907 0.1065 0.3200 0.3200 0.2694 0.2694 0.2072 0.2072 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53715599 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -407001.32830232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40126655 PAW double counting = 61563.24010349 -59939.07927995 entropy T*S EENTRO = -0.02887040 eigenvalues EBANDS = -2256.23839821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09425878 eV energy without entropy = -412.06538838 energy(sigma->0) = -412.08463531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.1445069E+01 (-0.1267217E-01) number of electron 674.0000011 magnetization 18.5659265 augmentation part 199.9963624 magnetization 14.7393004 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222374 electrons x Angstroem Tr[quadrupol] -14256.375498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction -8.397406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57428E+00 rms(broyden)= 0.57428E+00 rms(prec ) = 0.57888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 8.9793 2.1839 1.4624 1.4624 0.9108 0.6962 0.6962 0.6132 0.3882 0.3193 0.3193 0.1065 0.2692 0.2692 0.2073 0.1946 0.1611 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25353063 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406988.27514686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92486220 PAW double counting = 61540.89177943 -59916.75910359 entropy T*S EENTRO = -0.02043651 eigenvalues EBANDS = -2270.95687876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53932740 eV energy without entropy = -413.51889088 energy(sigma->0) = -413.53251523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.4809367E+00 (-0.3719302E-02) number of electron 674.0000011 magnetization 16.8997909 augmentation part 200.0045837 magnetization 13.4280311 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223031 electrons x Angstroem Tr[quadrupol] -14256.262004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001455 eV added-field ion interaction -8.422234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57274E+00 rms(broyden)= 0.57274E+00 rms(prec ) = 0.57875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 9.4193 2.1971 1.4716 1.4716 0.9273 0.6982 0.6982 0.6132 0.4482 0.4482 0.1065 0.3911 0.3191 0.3191 0.2879 0.2633 0.2077 0.2077 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22869345 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406983.06669840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44379100 PAW double counting = 61526.25717714 -59902.08040144 entropy T*S EENTRO = -0.01651512 eigenvalues EBANDS = -2276.18837680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02026411 eV energy without entropy = -414.00374898 energy(sigma->0) = -414.01475906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.3175069E+00 (-0.5445216E-02) number of electron 674.0000011 magnetization 13.2302427 augmentation part 200.0051858 magnetization 10.4259079 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219798 electrons x Angstroem Tr[quadrupol] -14256.099439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -8.300149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57262E+00 rms(broyden)= 0.57262E+00 rms(prec ) = 0.58039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 10.6838 2.2030 1.4872 1.4872 0.9653 0.8634 0.8634 0.6932 0.6932 0.6129 0.4111 0.1065 0.3204 0.3204 0.2930 0.2930 0.2523 0.2075 0.1914 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35082055 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406974.56605182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11453829 PAW double counting = 61507.69238652 -59883.49967245 entropy T*S EENTRO = -0.00696509 eigenvalues EBANDS = -2284.82489310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33777103 eV energy without entropy = -414.33080594 energy(sigma->0) = -414.33544933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) :-0.5164704E+00 (-0.1610396E-01) number of electron 674.0000011 magnetization 8.8015199 augmentation part 200.0181499 magnetization 6.9682768 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200858 electrons x Angstroem Tr[quadrupol] -14255.755079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction -7.584905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48560E+00 rms(broyden)= 0.48560E+00 rms(prec ) = 0.49132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 13.1381 2.1441 1.7088 1.7088 1.1439 1.1439 0.8705 0.6898 0.6898 0.5677 0.5677 0.1065 0.3785 0.3180 0.3180 0.3302 0.2558 0.2558 0.2075 0.1919 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06629819 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406956.54835193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52894793 PAW double counting = 61483.04953588 -59858.94263568 entropy T*S EENTRO = 0.01307628 eigenvalues EBANDS = -2303.42317822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85424148 eV energy without entropy = -414.86731776 energy(sigma->0) = -414.85860024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12214 total energy-change (2. order) :-0.4530048E+00 (-0.1160950E-01) number of electron 674.0000011 magnetization 6.8804350 augmentation part 200.0338449 magnetization 5.5453062 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.156606 electrons x Angstroem Tr[quadrupol] -14255.051948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000717 eV added-field ion interaction -4.512090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33790E+00 rms(broyden)= 0.33789E+00 rms(prec ) = 0.34541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 15.2801 2.0347 1.8186 1.8186 1.3031 1.3031 0.7309 0.7309 0.6747 0.6747 0.6964 0.5175 0.1065 0.3684 0.3184 0.3184 0.3056 0.2603 0.2486 0.2075 0.1919 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13957570 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406926.37516128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86117731 PAW double counting = 61499.17618360 -59875.51206106 entropy T*S EENTRO = 0.00955633 eigenvalues EBANDS = -2336.00858291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30724625 eV energy without entropy = -415.31680257 energy(sigma->0) = -415.31043169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.4588939E+00 (-0.5055645E-02) number of electron 674.0000011 magnetization 6.0433809 augmentation part 200.0657374 magnetization 5.0049762 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.139028 electrons x Angstroem Tr[quadrupol] -14254.191747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -3.590819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29226E+00 rms(broyden)= 0.29225E+00 rms(prec ) = 0.31056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 17.2713 1.8965 1.8965 1.9456 1.4624 1.4624 0.8467 0.8467 0.6789 0.6789 0.6837 0.5646 0.1065 0.3798 0.3189 0.3189 0.3111 0.3111 0.2574 0.2462 0.2075 0.1919 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06099904 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406894.12599156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15160580 PAW double counting = 61562.27684537 -59939.36158424 entropy T*S EENTRO = 0.00744108 eigenvalues EBANDS = -2368.17752175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76614019 eV energy without entropy = -415.77358126 energy(sigma->0) = -415.76862054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.3752762E+00 (-0.3933321E-02) number of electron 674.0000011 magnetization 5.2464139 augmentation part 200.1152085 magnetization 4.2825331 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.121050 electrons x Angstroem Tr[quadrupol] -14253.529762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -2.404146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28174E+00 rms(broyden)= 0.28173E+00 rms(prec ) = 0.30870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 19.5578 2.0256 2.0256 1.7712 1.6788 1.6788 0.8943 0.8943 0.6787 0.6787 0.6430 0.6430 0.4386 0.1065 0.3633 0.3186 0.3186 0.3157 0.2579 0.2508 0.2075 0.1919 0.1672 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24780826 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406867.55082727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58291823 PAW double counting = 61610.91400590 -59988.63142444 entropy T*S EENTRO = 0.00685800 eigenvalues EBANDS = -2395.11282111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14141636 eV energy without entropy = -416.14827435 energy(sigma->0) = -416.14370235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.3893557E+00 (-0.3443545E-02) number of electron 674.0000011 magnetization 4.6293445 augmentation part 200.1719517 magnetization 3.7532145 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.100233 electrons x Angstroem Tr[quadrupol] -14252.807242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -1.093534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16088E+00 rms(broyden)= 0.16088E+00 rms(prec ) = 0.17604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 21.0869 2.2462 2.2462 1.8665 1.8665 1.5201 0.9067 0.9067 0.6840 0.6840 0.6751 0.6751 0.5704 0.1065 0.3987 0.3186 0.3186 0.3308 0.3088 0.2593 0.2483 0.2075 0.1920 0.1673 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55855543 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406838.27261660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94073948 PAW double counting = 61659.87256707 -60038.27220413 entropy T*S EENTRO = 0.00617631 eigenvalues EBANDS = -2424.76605573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53077209 eV energy without entropy = -416.53694840 energy(sigma->0) = -416.53283086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.3518592E+00 (-0.1733947E-02) number of electron 674.0000011 magnetization 3.6321658 augmentation part 200.2005567 magnetization 2.8709404 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.049573 electrons x Angstroem Tr[quadrupol] -14252.154523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -2.315747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12363E+00 rms(broyden)= 0.12363E+00 rms(prec ) = 0.12887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 21.9596 2.2593 2.2593 1.9827 1.9827 1.4397 0.9198 0.9198 0.6964 0.6964 0.7299 0.7299 0.5821 0.4574 0.1065 0.3649 0.3185 0.3185 0.3118 0.2993 0.2589 0.2488 0.2075 0.1919 0.1671 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33656465 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406818.92290224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45553852 PAW double counting = 61677.10052056 -60055.78655126 entropy T*S EENTRO = 0.00514107 eigenvalues EBANDS = -2442.47300864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88263126 eV energy without entropy = -416.88777234 energy(sigma->0) = -416.88434496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.1565066E+00 (-0.1276465E-02) number of electron 674.0000011 magnetization 2.5977285 augmentation part 200.2223705 magnetization 2.0502232 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.014308 electrons x Angstroem Tr[quadrupol] -14251.675681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.881813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85889E-01 rms(broyden)= 0.85886E-01 rms(prec ) = 0.88357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 22.5545 2.5741 2.5741 1.7670 1.7670 1.4530 0.9882 0.9882 0.8078 0.8078 0.6914 0.6914 0.5800 0.5800 0.1065 0.4093 0.3186 0.3186 0.3402 0.3088 0.2832 0.2591 0.2479 0.2075 0.1919 0.1672 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77056375 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406800.92112618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16967543 PAW double counting = 61691.84058640 -60070.81422354 entropy T*S EENTRO = 0.00266639 eigenvalues EBANDS = -2461.48934617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03913785 eV energy without entropy = -417.04180424 energy(sigma->0) = -417.04002664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.1344724E+00 (-0.1068292E-02) number of electron 674.0000011 magnetization 1.8136405 augmentation part 200.2364715 magnetization 1.4851149 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.005641 electrons x Angstroem Tr[quadrupol] -14251.125973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.381354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88905E-01 rms(broyden)= 0.88903E-01 rms(prec ) = 0.96978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 22.7923 2.6416 2.6416 1.6691 1.6691 1.5164 1.1030 1.1030 0.7978 0.7978 0.6890 0.6890 0.6615 0.5126 0.5126 0.1065 0.3183 0.3183 0.3533 0.3375 0.3133 0.2719 0.2585 0.2486 0.2075 0.1919 0.1672 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27102856 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406783.61091560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94185962 PAW double counting = 61696.84147274 -60075.95486528 entropy T*S EENTRO = -0.00011080 eigenvalues EBANDS = -2479.06414552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17361020 eV energy without entropy = -417.17349940 energy(sigma->0) = -417.17357327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.6204772E-01 (-0.8465694E-03) number of electron 674.0000011 magnetization 1.2781090 augmentation part 200.2358296 magnetization 1.1146332 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.009048 electrons x Angstroem Tr[quadrupol] -14250.665091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.611647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76729E-01 rms(broyden)= 0.76728E-01 rms(prec ) = 0.86165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 23.1216 2.7407 2.7407 1.8776 1.3709 1.3709 1.2639 1.2639 0.8631 0.7654 0.7654 0.6896 0.6896 0.5911 0.5911 0.4124 0.1065 0.3569 0.3184 0.3184 0.3110 0.2974 0.2591 0.2488 0.2075 0.2334 0.1919 0.1672 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04073368 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406770.16961372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85305662 PAW double counting = 61685.94430337 -60064.92024668 entropy T*S EENTRO = -0.00053619 eigenvalues EBANDS = -2492.38542107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23565792 eV energy without entropy = -417.23512173 energy(sigma->0) = -417.23547919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.7235069E-01 (-0.6291018E-03) number of electron 674.0000011 magnetization 0.6283466 augmentation part 200.2317340 magnetization 0.5717666 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.009495 electrons x Angstroem Tr[quadrupol] -14250.363650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.613537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65749E-01 rms(broyden)= 0.65747E-01 rms(prec ) = 0.69853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 23.5682 2.8469 2.8469 2.1170 1.4414 1.4414 1.4080 1.0678 1.0678 0.7978 0.7978 0.6912 0.6912 0.6308 0.5359 0.4732 0.1065 0.3675 0.3184 0.3184 0.3244 0.3082 0.2733 0.2586 0.2481 0.2075 0.1919 0.1672 0.1692 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03884358 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406761.01874296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77786745 PAW double counting = 61674.49846983 -60053.30203125 entropy T*S EENTRO = -0.00066084 eigenvalues EBANDS = -2501.70382048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30800861 eV energy without entropy = -417.30734777 energy(sigma->0) = -417.30778833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.8729942E-01 (-0.7583757E-03) number of electron 674.0000011 magnetization -0.2732002 augmentation part 200.2284563 magnetization -0.2014958 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.006862 electrons x Angstroem Tr[quadrupol] -14250.024825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.422889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56345E-01 rms(broyden)= 0.56343E-01 rms(prec ) = 0.61624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 24.1185 2.9370 2.9370 2.0738 1.7234 1.5769 1.5769 1.0923 1.0923 0.8063 0.8063 0.6917 0.6917 0.6488 0.5589 0.5589 0.1065 0.4178 0.3185 0.3185 0.3581 0.3118 0.3118 0.2583 0.2487 0.2552 0.2075 0.1919 0.1694 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22949281 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406750.16688628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68010968 PAW double counting = 61667.64305702 -60046.32662304 entropy T*S EENTRO = -0.00061620 eigenvalues EBANDS = -2512.85590809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39530803 eV energy without entropy = -417.39469183 energy(sigma->0) = -417.39510263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.9547709E-01 (-0.1360605E-02) number of electron 674.0000011 magnetization -0.5028652 augmentation part 200.2303351 magnetization -0.2602070 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.013851 electrons x Angstroem Tr[quadrupol] -14249.551912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.812305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55795E-01 rms(broyden)= 0.55794E-01 rms(prec ) = 0.58919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 24.3201 4.4553 2.3027 2.3027 1.7052 1.5079 1.5079 1.2694 1.2694 0.8412 0.8412 0.6891 0.6891 0.6185 0.6185 0.6017 0.5036 0.1065 0.3684 0.3684 0.3185 0.3185 0.3089 0.3027 0.2591 0.2484 0.2524 0.2075 0.1919 0.1693 0.1671 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84007275 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406735.71887216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55024106 PAW double counting = 61669.00923816 -60047.66810199 entropy T*S EENTRO = 0.00003641 eigenvalues EBANDS = -2526.90546542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49078512 eV energy without entropy = -417.49082153 energy(sigma->0) = -417.49079726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.7611573E-01 (-0.7944693E-03) number of electron 674.0000011 magnetization -0.4038967 augmentation part 200.2291224 magnetization -0.1368289 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.032547 electrons x Angstroem Tr[quadrupol] -14249.285174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.714620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51027E-01 rms(broyden)= 0.51026E-01 rms(prec ) = 0.52653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 24.3201 5.0487 2.4981 2.4981 1.6271 1.4647 1.4647 1.3307 1.3307 0.8737 0.8737 0.6892 0.6892 0.6622 0.6622 0.5412 0.5412 0.1065 0.4115 0.3694 0.3185 0.3185 0.3152 0.3152 0.2811 0.2591 0.2486 0.2475 0.2075 0.1919 0.1693 0.1671 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93773262 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406728.32855339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47213491 PAW double counting = 61670.06002234 -60048.67985200 entropy T*S EENTRO = 0.00020051 eigenvalues EBANDS = -2533.43065191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56690085 eV energy without entropy = -417.56710136 energy(sigma->0) = -417.56696768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.5597294E-01 (-0.6454413E-03) number of electron 674.0000011 magnetization -0.2861635 augmentation part 200.2240162 magnetization -0.0695886 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.048913 electrons x Angstroem Tr[quadrupol] -14249.161972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.430846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38568E-01 rms(broyden)= 0.38567E-01 rms(prec ) = 0.40307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 24.3309 5.5435 2.5868 2.5868 1.4724 1.4724 1.5587 1.3681 1.3681 0.8947 0.8947 0.6904 0.6904 0.7099 0.7099 0.5499 0.5213 0.5213 0.1065 0.3791 0.3645 0.3185 0.3185 0.3059 0.3059 0.2586 0.2559 0.2478 0.2075 0.1919 0.2226 0.1693 0.1671 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22146753 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406725.69290129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44238560 PAW double counting = 61667.33159278 -60045.85136629 entropy T*S EENTRO = 0.00026264 eigenvalues EBANDS = -2535.47638083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62287379 eV energy without entropy = -417.62313642 energy(sigma->0) = -417.62296133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.3802276E-01 (-0.2655673E-03) number of electron 674.0000011 magnetization -0.2338410 augmentation part 200.2213386 magnetization -0.0639161 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.059838 electrons x Angstroem Tr[quadrupol] -14249.110292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -2.795254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32421E-01 rms(broyden)= 0.32420E-01 rms(prec ) = 0.34289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 24.4268 6.1458 2.6299 2.6299 1.4603 1.4603 1.5805 1.4355 1.4355 0.8591 0.8591 0.8241 0.8241 0.6911 0.6911 0.5937 0.5630 0.5630 0.1065 0.4004 0.3674 0.3185 0.3185 0.3134 0.3106 0.2820 0.2591 0.2485 0.2485 0.2075 0.1919 0.1693 0.1671 0.1652 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85702411 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406724.66740775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42128532 PAW double counting = 61665.66726261 -60044.13517103 entropy T*S EENTRO = 0.00004728 eigenvalues EBANDS = -2536.20600317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66089655 eV energy without entropy = -417.66094383 energy(sigma->0) = -417.66091231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.5289987E-01 (-0.3514198E-03) number of electron 674.0000011 magnetization -0.2498021 augmentation part 200.2206658 magnetization -0.1217219 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.072671 electrons x Angstroem Tr[quadrupol] -14249.027362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -3.177882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20862E-01 rms(broyden)= 0.20861E-01 rms(prec ) = 0.21646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5787 24.5936 7.5806 2.7197 2.7197 1.7350 1.7350 1.4901 1.4901 1.2824 0.9080 0.9080 0.6904 0.6904 0.7358 0.7358 0.7419 0.7419 0.5603 0.5603 0.1065 0.3913 0.3616 0.3185 0.3185 0.3106 0.3106 0.2709 0.2591 0.2490 0.2473 0.2075 0.1919 0.1650 0.1693 0.1671 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47434714 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.55096463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37221703 PAW double counting = 61667.45028346 -60045.92556931 entropy T*S EENTRO = -0.00008780 eigenvalues EBANDS = -2537.93608837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71379642 eV energy without entropy = -417.71370862 energy(sigma->0) = -417.71376715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.6423419E-01 (-0.2579718E-03) number of electron 674.0000011 magnetization -0.1733543 augmentation part 200.2222699 magnetization -0.0648753 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.082612 electrons x Angstroem Tr[quadrupol] -14248.938682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -3.366111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17563E-01 rms(broyden)= 0.17562E-01 rms(prec ) = 0.19535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6119 24.6253 9.1734 2.8781 2.8781 1.7656 1.7656 1.5423 1.5423 1.2865 0.9652 0.9652 0.9917 0.7889 0.7889 0.6902 0.6902 0.6271 0.5493 0.5493 0.1065 0.4059 0.3185 0.3185 0.3679 0.3505 0.3084 0.3084 0.2687 0.2590 0.2487 0.2469 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28607217 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406719.82004031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29869651 PAW double counting = 61671.41893183 -60049.95546954 entropy T*S EENTRO = -0.00014003 eigenvalues EBANDS = -2540.40814731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77803061 eV energy without entropy = -417.77789058 energy(sigma->0) = -417.77798394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.9940085E-01 (-0.2575711E-03) number of electron 674.0000011 magnetization -0.0763293 augmentation part 200.2233789 magnetization -0.0089926 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.092809 electrons x Angstroem Tr[quadrupol] -14248.895325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -3.504696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10883E-01 rms(broyden)= 0.10883E-01 rms(prec ) = 0.11298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6376 24.4463 10.6273 2.9891 2.9891 2.1671 1.5560 1.5560 1.5340 1.5340 1.0087 1.0087 0.9854 0.8019 0.8019 0.6903 0.6903 0.6305 0.5817 0.5817 0.5262 0.1065 0.3923 0.3659 0.3185 0.3185 0.3193 0.3078 0.3048 0.2656 0.2588 0.2490 0.2463 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14743560 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406718.58526574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20348241 PAW double counting = 61672.80655428 -60051.36536125 entropy T*S EENTRO = -0.00017300 eigenvalues EBANDS = -2541.48616984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87743146 eV energy without entropy = -417.87725846 energy(sigma->0) = -417.87737380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.3074876E-01 (-0.5857366E-04) number of electron 674.0000011 magnetization -0.0420926 augmentation part 200.2239685 magnetization -0.0081581 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.099717 electrons x Angstroem Tr[quadrupol] -14248.909140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -3.468038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72847E-02 rms(broyden)= 0.72842E-02 rms(prec ) = 0.78810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 24.3812 11.4046 3.0598 3.0598 2.3435 1.5505 1.5505 1.5802 1.5802 1.0360 1.0360 0.9588 0.8227 0.8227 0.6903 0.6903 0.6342 0.5734 0.5734 0.5786 0.1065 0.4197 0.3185 0.3185 0.3798 0.3599 0.3117 0.3117 0.2898 0.2651 0.2590 0.2486 0.2465 0.2075 0.1919 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18405473 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406718.89761477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17756119 PAW double counting = 61673.67630402 -60052.25152042 entropy T*S EENTRO = -0.00023821 eigenvalues EBANDS = -2541.19879284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90818023 eV energy without entropy = -417.90794201 energy(sigma->0) = -417.90810082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.5919493E-02 (-0.1924091E-04) number of electron 674.0000011 magnetization -0.0231843 augmentation part 200.2251414 magnetization -0.0028240 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.104540 electrons x Angstroem Tr[quadrupol] -14248.924154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -3.323888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43167E-02 rms(broyden)= 0.43163E-02 rms(prec ) = 0.48696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6250 24.3384 11.7236 3.0432 3.0432 2.4029 1.6956 1.6956 1.5373 1.5373 1.0597 1.0223 1.0223 0.8250 0.8250 0.6904 0.6904 0.6762 0.6252 0.6252 0.5561 0.5561 0.1065 0.3924 0.3680 0.3185 0.3185 0.3349 0.3079 0.3079 0.2075 0.2730 0.2601 0.2578 0.2463 0.2490 0.1919 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32817553 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406719.07702054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17043460 PAW double counting = 61674.73151854 -60053.33167641 entropy T*S EENTRO = -0.00028938 eigenvalues EBANDS = -2541.13730813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91409972 eV energy without entropy = -417.91381034 energy(sigma->0) = -417.91400326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8527 total energy-change (2. order) :-0.5702523E-03 (-0.6366715E-05) number of electron 674.0000011 magnetization -0.0043751 augmentation part 200.2251063 magnetization 0.0094394 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.107186 electrons x Angstroem Tr[quadrupol] -14248.949250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -3.088200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30503E-02 rms(broyden)= 0.30501E-02 rms(prec ) = 0.35873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6114 24.3177 11.9036 3.0278 3.0278 2.4168 1.7895 1.7895 1.5322 1.5322 1.2139 1.0498 1.0498 0.8360 0.8360 0.6904 0.6904 0.7425 0.6686 0.6686 0.5612 0.5612 0.1065 0.3940 0.3940 0.3185 0.3185 0.3589 0.3165 0.3074 0.3074 0.2075 0.1919 0.2671 0.2589 0.2510 0.2457 0.2475 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56384664 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406719.50958852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17174780 PAW double counting = 61674.44904020 -60053.05050682 entropy T*S EENTRO = -0.00028467 eigenvalues EBANDS = -2540.94099067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91466997 eV energy without entropy = -417.91438530 energy(sigma->0) = -417.91457508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7971 total energy-change (2. order) :-0.4099029E-03 (-0.3762192E-05) number of electron 674.0000011 magnetization 0.0035298 augmentation part 200.2248478 magnetization 0.0106265 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.109706 electrons x Angstroem Tr[quadrupol] -14248.977024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction -2.833497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19909E-02 rms(broyden)= 0.19907E-02 rms(prec ) = 0.22826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6009 24.3040 11.9776 3.0834 3.0834 2.3820 1.8834 1.8834 1.5264 1.5264 1.2991 1.0659 1.0659 0.8627 0.8627 0.6904 0.6904 0.7613 0.7613 0.7234 0.5641 0.5641 0.5395 0.1065 0.4008 0.3185 0.3185 0.3772 0.3566 0.3121 0.3121 0.2989 0.2075 0.1919 0.2666 0.2591 0.2486 0.2474 0.2445 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81853364 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406720.09570496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17368070 PAW double counting = 61673.90196728 -60052.50338156 entropy T*S EENTRO = -0.00029964 eigenvalues EBANDS = -2540.61194141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91507987 eV energy without entropy = -417.91478023 energy(sigma->0) = -417.91497999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7274 total energy-change (2. order) :-0.4022338E-03 (-0.1712212E-05) number of electron 674.0000011 magnetization 0.0160297 augmentation part 200.2249355 magnetization 0.0198998 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.113455 electrons x Angstroem Tr[quadrupol] -14248.768614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -6.992409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32831E-02 rms(broyden)= 0.32830E-02 rms(prec ) = 0.45741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 24.2831 12.0358 2.9397 2.9397 2.4803 2.4803 1.5308 1.5308 1.5311 1.5311 1.0345 1.0345 0.9303 0.9303 0.8437 0.8437 0.6904 0.6904 0.6724 0.5973 0.5673 0.5673 0.1065 0.4122 0.3777 0.3705 0.3185 0.3185 0.3234 0.3100 0.3005 0.3005 0.2075 0.1919 0.2662 0.2590 0.2490 0.2468 0.2438 0.1693 0.1649 0.1671 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.65959717 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406720.43599285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17363941 PAW double counting = 61673.84744233 -60052.45352127 entropy T*S EENTRO = -0.00031432 eigenvalues EBANDS = -2536.10839865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91548211 eV energy without entropy = -417.91516779 energy(sigma->0) = -417.91537733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7050 total energy-change (2. order) :-0.2420802E-03 (-0.1319716E-05) number of electron 674.0000011 magnetization 0.0143653 augmentation part 200.2247654 magnetization 0.0139359 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.117920 electrons x Angstroem Tr[quadrupol] -14248.685092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -9.026717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32972E-02 rms(broyden)= 0.32971E-02 rms(prec ) = 0.48311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 24.2922 12.0709 3.0048 3.0048 2.6217 2.6217 1.5305 1.5305 1.6130 1.6130 1.2198 1.0572 1.0572 0.8362 0.8362 0.8213 0.6903 0.6903 0.6514 0.6514 0.5759 0.5759 0.5534 0.1065 0.3907 0.3907 0.3185 0.3185 0.3578 0.3205 0.3080 0.3080 0.2075 0.1919 0.2829 0.2660 0.2590 0.2486 0.2471 0.2427 0.1693 0.1671 0.1677 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62525919 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406720.90627845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17529114 PAW double counting = 61673.37557235 -60051.97938312 entropy T*S EENTRO = -0.00031217 eigenvalues EBANDS = -2533.60793919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91572419 eV energy without entropy = -417.91541202 energy(sigma->0) = -417.91562013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6404 total energy-change (2. order) :-0.2913067E-03 (-0.5573512E-06) number of electron 674.0000011 magnetization 0.0076646 augmentation part 200.2247815 magnetization 0.0070121 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119487 electrons x Angstroem Tr[quadrupol] -14248.636396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -10.216224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14259E-02 rms(broyden)= 0.14257E-02 rms(prec ) = 0.18762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6171 24.2004 12.0652 3.8327 2.4411 2.1743 2.1743 1.5084 1.5084 1.4065 1.4065 1.0728 0.8353 0.8353 0.7073 0.7073 0.5934 0.5593 0.5593 0.5127 0.5127 0.0808 0.4009 0.3891 0.3588 0.1649 0.1692 0.1671 0.1676 0.1919 0.2075 0.3202 0.3202 0.3063 0.2930 0.2710 0.2652 0.2584 0.2430 0.2467 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.43574151 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.14370987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17576539 PAW double counting = 61673.05941900 -60051.66119716 entropy T*S EENTRO = -0.00030137 eigenvalues EBANDS = -2532.18379906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91601550 eV energy without entropy = -417.91571412 energy(sigma->0) = -417.91591504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6665 total energy-change (2. order) :-0.3465683E-03 (-0.6994067E-06) number of electron 674.0000011 magnetization 0.0073924 augmentation part 200.2250368 magnetization 0.0078916 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.119690 electrons x Angstroem Tr[quadrupol] -14248.622703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -10.590669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10536E-02 rms(broyden)= 0.10533E-02 rms(prec ) = 0.12875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5949 24.1988 12.0511 3.8679 2.4892 2.2297 2.2297 1.4974 1.4974 1.4158 1.4158 1.0509 0.8415 0.8415 0.7010 0.7010 0.6343 0.6343 0.6164 0.5392 0.5392 0.0462 0.4126 0.3991 0.3565 0.3565 0.1649 0.1693 0.1670 0.1676 0.1919 0.2075 0.3208 0.3082 0.2969 0.2969 0.2743 0.2653 0.2585 0.2424 0.2488 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06129554 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.28584154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17478125 PAW double counting = 61673.21997612 -60051.82626886 entropy T*S EENTRO = -0.00030705 eigenvalues EBANDS = -2531.66206359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91636206 eV energy without entropy = -417.91605501 energy(sigma->0) = -417.91625971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5048 total energy-change (2. order) :-0.1098187E-03 (-0.1630719E-06) number of electron 674.0000011 magnetization 0.0049899 augmentation part 200.2249002 magnetization 0.0055788 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.120019 electrons x Angstroem Tr[quadrupol] -14248.624844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -10.619745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76084E-03 rms(broyden)= 0.76059E-03 rms(prec ) = 0.94054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 24.2270 12.0248 3.9544 2.5576 2.2443 2.2443 1.4942 1.4942 1.4365 1.4365 1.1379 0.9222 0.9222 0.7390 0.7390 0.6800 0.6800 0.6207 0.5858 0.5858 0.5252 0.0562 0.3966 0.3966 0.3584 0.3349 0.1649 0.1693 0.1671 0.1676 0.1919 0.2075 0.3207 0.3061 0.2983 0.2914 0.2655 0.2622 0.2583 0.2424 0.2488 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.03221671 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.47477535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17537683 PAW double counting = 61673.08358315 -60051.68889896 entropy T*S EENTRO = -0.00030716 eigenvalues EBANDS = -2531.44573317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91647188 eV energy without entropy = -417.91616472 energy(sigma->0) = -417.91636949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4891 total energy-change (2. order) :-0.2269443E-03 (-0.1348039E-06) number of electron 674.0000011 magnetization 0.0012576 augmentation part 200.2248139 magnetization 0.0023579 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119952 electrons x Angstroem Tr[quadrupol] -14248.643417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -10.255957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78184E-03 rms(broyden)= 0.78159E-03 rms(prec ) = 0.10821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 24.2355 11.9984 4.0678 2.6951 2.1689 2.0977 2.0977 1.4892 1.4892 1.2632 1.2632 1.0224 1.0224 0.7919 0.7919 0.6734 0.6734 0.5798 0.5798 0.5918 0.5918 0.0574 0.4260 0.3991 0.3684 0.3684 0.1649 0.1693 0.1671 0.1676 0.1919 0.2075 0.3243 0.3204 0.3061 0.2962 0.2923 0.2423 0.2488 0.2467 0.2656 0.2629 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39600566 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.64121202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17576862 PAW double counting = 61672.97976648 -60051.58458214 entropy T*S EENTRO = -0.00030500 eigenvalues EBANDS = -2531.64420648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91669883 eV energy without entropy = -417.91639382 energy(sigma->0) = -417.91659716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4679 total energy-change (2. order) :-0.3076753E-03 (-0.1296357E-06) number of electron 674.0000011 magnetization -0.0008091 augmentation part 200.2247376 magnetization 0.0009528 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.120153 electrons x Angstroem Tr[quadrupol] -14248.659104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -9.914660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48212E-03 rms(broyden)= 0.48169E-03 rms(prec ) = 0.51453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 24.2362 11.9842 4.3387 3.0871 2.2669 2.1221 2.1221 1.5015 1.5015 1.3341 1.3341 0.9967 0.9967 0.8205 0.8205 0.6956 0.6956 0.6065 0.6065 0.5789 0.5789 0.5311 0.0510 0.3972 0.3972 0.3581 0.3534 0.1649 0.1693 0.1671 0.1676 0.1919 0.2075 0.3207 0.3109 0.3038 0.2881 0.2881 0.2655 0.2625 0.2584 0.2423 0.2488 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73730088 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.77273857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17594055 PAW double counting = 61672.91393865 -60051.51896228 entropy T*S EENTRO = -0.00030847 eigenvalues EBANDS = -2531.85424332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91700650 eV energy without entropy = -417.91669803 energy(sigma->0) = -417.91690368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4774 total energy-change (2. order) :-0.3545734E-03 (-0.1820220E-06) number of electron 674.0000011 magnetization -0.0002688 augmentation part 200.2246969 magnetization 0.0015710 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.120160 electrons x Angstroem Tr[quadrupol] -14248.693084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -9.198206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38966E-03 rms(broyden)= 0.38917E-03 rms(prec ) = 0.41252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 20.6997 11.7541 4.3536 2.9166 2.2399 2.1181 1.6039 1.6039 1.4771 1.2951 0.9931 0.7924 0.7924 0.7514 0.6526 0.5934 0.5934 0.5797 0.0483 0.4855 0.4306 0.3941 0.3737 0.1920 0.1649 0.1693 0.1671 0.1674 0.3502 0.3269 0.3127 0.3127 0.2319 0.2997 0.2731 0.2437 0.2471 0.2527 0.2650 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45375522 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.91623041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17604265 PAW double counting = 61672.91376595 -60051.51952524 entropy T*S EENTRO = -0.00030590 eigenvalues EBANDS = -2532.42692942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91736108 eV energy without entropy = -417.91705518 energy(sigma->0) = -417.91725911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.2821932E-03 (-0.1294190E-06) number of electron 674.0000011 magnetization 0.0005792 augmentation part 200.2247020 magnetization 0.0018699 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.120009 electrons x Angstroem Tr[quadrupol] -14248.726717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -8.470506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49945E-03 rms(broyden)= 0.49906E-03 rms(prec ) = 0.65120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 20.7419 11.7576 4.4154 3.1793 2.2063 2.2063 1.6111 1.6111 1.4310 1.4310 1.0202 0.8002 0.8002 0.7871 0.6764 0.6764 0.6339 0.5575 0.5575 0.0484 0.4170 0.4170 0.3937 0.1920 0.1649 0.1693 0.1671 0.1673 0.3700 0.3482 0.3233 0.3152 0.3152 0.2305 0.2991 0.2440 0.2470 0.2528 0.2601 0.2650 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18145564 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406721.98829627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17589475 PAW double counting = 61672.99673389 -60051.60349835 entropy T*S EENTRO = -0.00030868 eigenvalues EBANDS = -2533.08169033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91764327 eV energy without entropy = -417.91733459 energy(sigma->0) = -417.91754037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3436 total energy-change (2. order) :-0.1558586E-03 (-0.5170532E-07) number of electron 674.0000011 magnetization 0.0008304 augmentation part 200.2246721 magnetization 0.0016737 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.119932 electrons x Angstroem Tr[quadrupol] -14248.761035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -7.749425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37143E-03 rms(broyden)= 0.37092E-03 rms(prec ) = 0.47133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 20.7316 11.7568 4.7225 3.4564 2.2421 2.2421 1.6066 1.6066 1.5034 1.5034 1.1119 1.0047 0.7845 0.7845 0.7773 0.6498 0.6095 0.6095 0.5813 0.0510 0.4509 0.4509 0.3978 0.3702 0.3636 0.1919 0.1650 0.1692 0.1671 0.1673 0.3379 0.3277 0.3084 0.3084 0.2982 0.2267 0.2700 0.2651 0.2579 0.2433 0.2509 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90253778 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.05127609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17598981 PAW double counting = 61673.00932091 -60051.61633535 entropy T*S EENTRO = -0.00030686 eigenvalues EBANDS = -2533.73979541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91779913 eV energy without entropy = -417.91749226 energy(sigma->0) = -417.91769684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3857 total energy-change (2. order) :-0.1964292E-03 (-0.7282227E-07) number of electron 674.0000011 magnetization -0.0000031 augmentation part 200.2246451 magnetization 0.0005190 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.119877 electrons x Angstroem Tr[quadrupol] -14248.794733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -7.030516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27535E-03 rms(broyden)= 0.27466E-03 rms(prec ) = 0.33519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 20.6839 11.7412 5.5879 3.7178 2.3078 2.3078 1.5904 1.5904 1.7775 1.6010 1.3190 0.9690 0.7971 0.7971 0.7887 0.6577 0.6577 0.6033 0.6033 0.5776 0.0516 0.4322 0.4322 0.3935 0.3718 0.1922 0.1650 0.1692 0.1671 0.1673 0.3460 0.2223 0.3299 0.3153 0.3153 0.2994 0.2914 0.2696 0.2651 0.2577 0.2432 0.2508 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.62144643 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.11826783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17602326 PAW double counting = 61673.01649895 -60051.62372633 entropy T*S EENTRO = -0.00030989 eigenvalues EBANDS = -2534.39172621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91799556 eV energy without entropy = -417.91768566 energy(sigma->0) = -417.91789226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.1562516E-03 (-0.6803796E-07) number of electron 674.0000011 magnetization -0.0009595 augmentation part 200.2246383 magnetization -0.0004336 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.119778 electrons x Angstroem Tr[quadrupol] -14248.828558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -6.309966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23214E-03 rms(broyden)= 0.23133E-03 rms(prec ) = 0.28641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 20.7886 11.7152 6.3704 3.9123 2.3299 2.2958 1.9873 1.6047 1.6047 1.4728 1.3919 0.9351 0.9351 0.7646 0.7646 0.7772 0.6466 0.6150 0.6150 0.0534 0.5632 0.4538 0.4538 0.4134 0.1922 0.1650 0.1671 0.1673 0.1692 0.3889 0.3718 0.2222 0.3473 0.3250 0.3154 0.3154 0.2432 0.2469 0.2506 0.2576 0.2652 0.2691 0.2993 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.34199764 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.15016926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17596830 PAW double counting = 61673.00449616 -60051.61174219 entropy T*S EENTRO = -0.00031011 eigenvalues EBANDS = -2535.08045842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91815181 eV energy without entropy = -417.91784170 energy(sigma->0) = -417.91804844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3371 total energy-change (2. order) :-0.8894248E-04 (-0.4814703E-07) number of electron 674.0000011 magnetization -0.0021070 augmentation part 200.2246285 magnetization -0.0014771 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.119744 electrons x Angstroem Tr[quadrupol] -14248.844904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.950912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11962E-03 rms(broyden)= 0.11803E-03 rms(prec ) = 0.12582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 12.0888 7.4309 7.4309 3.4879 2.4118 2.1424 1.8459 1.4735 1.4735 0.9919 0.9919 0.8925 0.8925 0.7775 0.7775 0.6903 0.6028 0.5747 0.5747 0.0646 0.4682 0.4110 0.3796 0.1649 0.1693 0.1673 0.1670 0.3560 0.3339 0.3183 0.3112 0.2979 0.2842 0.2680 0.2644 0.2406 0.2417 0.2465 0.2511 0.3287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70105151 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.15267897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17590373 PAW double counting = 61672.98597977 -60051.59306547 entropy T*S EENTRO = -0.00031044 eigenvalues EBANDS = -2535.43718695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91824075 eV energy without entropy = -417.91793031 energy(sigma->0) = -417.91813727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.5371499E-04 (-0.5116658E-07) number of electron 674.0000011 magnetization -0.0013272 augmentation part 200.2246431 magnetization -0.0005634 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119670 electrons x Angstroem Tr[quadrupol] -14248.879731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.233156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12192E-03 rms(broyden)= 0.12037E-03 rms(prec ) = 0.13166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 12.1278 7.7378 7.7378 3.5320 2.4786 2.1209 1.8751 1.4787 1.4787 1.1344 1.1344 0.9115 0.9115 0.7840 0.7840 0.7291 0.6200 0.5718 0.5718 0.0631 0.5017 0.4595 0.4101 0.3765 0.1650 0.1692 0.1672 0.1670 0.3550 0.3305 0.3184 0.3058 0.3058 0.2959 0.2404 0.2419 0.2465 0.2514 0.2681 0.2644 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41880802 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.14220070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17580078 PAW double counting = 61672.96654897 -60051.57345907 entropy T*S EENTRO = -0.00030987 eigenvalues EBANDS = -2536.16554867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91829447 eV energy without entropy = -417.91798459 energy(sigma->0) = -417.91819117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.1855083E-04 (-0.2041004E-07) number of electron 674.0000011 magnetization -0.0005565 augmentation part 200.2246323 magnetization -0.0000741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.119685 electrons x Angstroem Tr[quadrupol] -14248.915286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -4.519616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70793E-04 rms(broyden)= 0.68087E-04 rms(prec ) = 0.72922E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 12.1615 7.8758 7.8758 3.5082 2.5480 2.1181 1.9967 1.6602 1.4552 1.1094 1.1094 0.9246 0.9246 0.8202 0.7518 0.7518 0.0627 0.6649 0.6185 0.5668 0.5668 0.4504 0.4140 0.1650 0.1692 0.1672 0.1670 0.3730 0.3672 0.3551 0.3300 0.3118 0.3118 0.2965 0.2965 0.2407 0.2420 0.2466 0.2513 0.2683 0.2643 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13234833 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.14346766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17581303 PAW double counting = 61672.96765784 -60051.57448486 entropy T*S EENTRO = -0.00031005 eigenvalues EBANDS = -2536.87793572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91831302 eV energy without entropy = -417.91800297 energy(sigma->0) = -417.91820967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2595 total energy-change (2. order) :-0.8277253E-05 (-0.1410382E-07) number of electron 674.0000011 magnetization -0.0005565 augmentation part 200.2246323 magnetization -0.0000741 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.119701 electrons x Angstroem Tr[quadrupol] -14248.951181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -3.805915 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84604861 Ewald energy TEWEN = 356813.45143276 -Hartree energ DENC = -406722.14329104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17582166 PAW double counting = 61672.97267697 -60051.57947342 entropy T*S EENTRO = -0.00031040 eigenvalues EBANDS = -2537.59185974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91832129 eV energy without entropy = -417.91801089 energy(sigma->0) = -417.91821783 -------------------------------------------------------------------------------------------------------- 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 -73.8417 2 -73.8432 3 -73.8455 4 -73.8487 5 -73.8300 6 -73.8210 7 -73.8304 8 -73.8324 9 -73.8552 10 -73.8374 11 -73.8541 12 -73.8255 13 -73.8464 14 -73.8514 15 -73.8547 16 -73.8411 17 -74.3677 18 -74.3706 19 -74.3527 20 -74.3418 21 -74.3702 22 -74.3643 23 -74.3501 24 -74.3678 25 -74.3370 26 -74.3603 27 -74.3577 28 -74.3637 29 -74.3743 30 -74.3722 31 -74.3670 32 -74.3344 33 -74.3606 34 -74.3518 35 -74.3645 36 -74.3673 37 -74.3635 38 -74.3571 39 -74.3583 40 -74.3662 41 -74.3407 42 -74.3506 43 -74.3497 44 -74.3373 45 -74.3334 46 -74.3562 47 -74.3847 48 -74.3554 49 -73.8421 50 -73.8594 51 -73.8549 52 -73.8732 53 -74.2329 54 -73.8251 55 -73.8472 56 -73.8665 57 -73.8711 58 -73.8498 59 -73.8570 60 -73.8469 61 -73.8711 62 -73.8399 63 -73.8246 64 -73.8692 65 -40.0575 66 -39.8242 67 -39.4784 68 -40.7526 69 -76.8860 70 -77.1763 71 -76.9773 72 -75.9786 73 -95.1110 E-fermi : -0.1936 XC(G=0): -5.1078 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-1.8516 1.00000 250 -1.8461 1.00000 251 -1.8439 1.00000 252 -1.8167 1.00000 253 -1.8155 1.00000 254 -1.8139 1.00000 255 -1.7829 1.00000 256 -1.7724 1.00000 257 -1.7636 1.00000 258 -1.7526 1.00000 259 -1.7494 1.00000 260 -1.7412 1.00000 261 -1.7386 1.00000 262 -1.7347 1.00000 263 -1.7154 1.00000 264 -1.7085 1.00000 265 -1.7064 1.00000 266 -1.7036 1.00000 267 -1.6993 1.00000 268 -1.6974 1.00000 269 -1.5502 1.00000 270 -1.5470 1.00000 271 -1.5449 1.00000 272 -1.5279 1.00000 273 -1.5149 1.00000 274 -1.5115 1.00000 275 -1.4893 1.00000 276 -1.4748 1.00000 277 -1.4713 1.00000 278 -1.4622 1.00000 279 -1.4467 1.00000 280 -1.4366 1.00000 281 -1.4195 1.00000 282 -1.4162 1.00000 283 -1.4129 1.00000 284 -1.4053 1.00000 285 -1.3985 1.00000 286 -1.3849 1.00000 287 -1.3718 1.00000 288 -1.2679 1.00000 289 -1.2662 1.00000 290 -1.2536 1.00000 291 -1.2499 1.00000 292 -1.2442 1.00000 293 -1.2382 1.00000 294 -1.2274 1.00000 295 -1.1482 1.00000 296 -1.1480 1.00000 297 -1.1349 1.00000 298 -0.9808 1.00000 299 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---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.82491 E6 (eV) : -20.0102 E8 (eV) : -17.8147 % 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 392256.87767392067.12707************ -248.70520 -167.03785 129.93542 Hartree402568.91405402385.74522************ -206.05772 -139.41166 94.85532 E(xc) -2991.56121 -2991.43249 -3009.76625 -0.15118 -0.18627 0.10725 Local ************************813587.33599 452.42868 309.75322 -219.30227 n-local 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-.178E+02 -.457E-04 -.907E-04 -.198E-05 ----------------------------------------------------------------------------------------------- -.354E+02 -.120E+02 0.245E+02 0.000E+00 -.782E-13 -.218E-10 0.354E+02 0.120E+02 -.245E+02 -.185E-03 -.745E-03 -.521E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96061 6.34646 0.04953 -0.000464 0.002078 -0.019619 9.57620 8.74903 0.04835 -0.000526 0.002316 -0.018907 8.19074 6.34772 0.05997 -0.001197 0.006298 -0.000795 6.80406 8.74780 0.06057 0.002483 0.001170 -0.000798 12.34558 3.94597 0.04804 -0.002371 0.002637 -0.030193 10.96177 1.54775 0.04958 0.001098 -0.000971 -0.018130 9.57706 3.94684 0.05232 0.001214 0.003220 -0.014014 2.64565 1.54742 0.04338 0.000595 -0.000457 -0.028361 15.12027 8.74824 0.06138 0.001134 0.002445 -0.001417 13.73214 6.34830 0.05421 0.002434 0.004603 -0.018014 12.34613 8.74813 0.05440 0.000846 0.002499 -0.016491 5.41916 6.34752 0.05831 0.003246 0.007609 0.005889 8.19082 1.54710 0.05154 0.002208 0.000623 -0.016702 6.80567 3.94718 0.06049 0.004534 0.003195 -0.012588 5.41796 1.54592 0.05454 0.001210 0.000880 -0.020007 4.03239 3.94561 0.05385 0.000518 0.003652 -0.028460 12.34648 7.14472 2.34468 -0.001886 -0.000748 0.002090 10.95873 4.74283 2.34675 -0.003057 -0.004919 0.003351 9.57325 7.14833 2.34592 0.003827 0.003037 0.010131 13.73362 4.74489 2.33896 -0.000745 -0.002013 -0.002557 10.96017 9.54423 2.34850 -0.001254 -0.001116 0.005739 4.03259 2.34329 2.34307 -0.003589 -0.003166 -0.007911 8.19062 9.54507 2.34166 0.004038 -0.001068 0.007945 12.34506 2.33988 2.34062 -0.006675 -0.009507 -0.007726 8.18494 4.74846 2.35668 -0.003055 -0.002255 0.016618 6.79851 7.14177 2.36653 -0.002682 -0.007037 0.031613 5.41772 4.74606 2.35511 -0.005251 -0.004698 0.012694 15.12267 7.14244 2.35870 -0.003279 -0.008987 0.025814 9.57572 2.34226 2.34631 -0.001306 -0.007724 0.008345 13.73132 9.54320 2.34796 -0.003223 -0.004488 0.013200 6.80250 2.34353 2.34834 0.000747 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6.90415 -0.013090 -0.012572 -0.009246 4.00638 3.89028 6.86462 -0.004455 -0.012825 -0.029127 8.18697 1.52672 6.91531 0.003084 -0.011289 0.003129 5.40098 6.30255 6.93907 0.000144 -0.008005 0.066185 15.10423 8.74551 6.90370 -0.008790 -0.014944 0.012100 13.69703 6.33154 6.87470 -0.007107 -0.013758 -0.016159 12.33760 8.73443 6.90236 -0.004943 -0.015744 -0.000183 2.63821 1.52141 6.90171 -0.014374 -0.012484 -0.011975 12.33424 3.92514 6.90533 -0.010781 -0.009316 -0.013482 10.95648 1.53021 6.90839 -0.004700 -0.010111 0.010178 9.57283 3.92529 6.93764 -0.009638 -0.008685 0.007210 9.56987 8.72649 6.90276 -0.003900 -0.006747 0.003769 8.19947 6.32605 6.91629 0.001586 -0.016321 0.015591 6.80915 8.73727 6.90998 -0.009267 -0.007440 0.020256 10.95145 6.32739 6.90671 -0.006158 -0.003987 -0.000194 8.78167 3.21357 9.23273 0.038202 -0.098572 0.225109 8.33676 5.63532 9.04881 -0.007802 0.076219 0.178738 5.61514 5.13725 9.44138 -0.018142 0.220157 0.041686 5.40858 6.71392 9.52441 0.077997 0.172083 0.204781 8.34722 5.72104 10.06821 0.098492 0.066846 -0.022413 5.06463 5.91813 9.08400 0.043020 0.027063 0.027531 8.83110 3.26269 10.24277 -0.012937 -0.052021 -0.390890 6.48130 4.10871 10.30275 -0.138368 -0.187371 -0.146774 7.83970 4.38817 10.82446 0.120143 0.134095 -0.041169 ----------------------------------------------------------------------------------- total drift: 0.000202 -0.000430 -0.002543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7432313608 eV energy without entropy= -455.7429209581 energy(sigma->0) = -455.74312789 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 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 0.214 7.204 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.836 20 0.365 0.273 7.200 7.838 21 0.366 0.274 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 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.200 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.272 7.200 7.838 45 0.365 0.272 7.202 7.838 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 0.215 7.216 7.804 50 0.376 0.215 7.202 7.794 51 0.375 0.214 7.215 7.804 52 0.377 0.218 7.202 7.797 53 0.358 0.245 7.164 7.766 54 0.375 0.213 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.214 7.203 7.793 59 0.376 0.215 7.201 7.793 60 0.378 0.220 7.208 7.806 61 0.376 0.216 7.200 7.793 62 0.381 0.221 7.217 7.819 63 0.374 0.213 7.209 7.796 64 0.376 0.216 7.201 7.793 65 1.112 0.609 0.321 2.042 66 1.110 0.627 0.314 2.051 67 1.109 0.710 0.329 2.148 68 1.177 0.628 0.354 2.159 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.631 0.000 0.783 73 0.516 0.674 0.102 1.292 -------------------------------------------------- tot 29.31 21.41 462.26 512.98 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): 5216.373 User time (sec): 4093.423 System time (sec): 1122.950 Elapsed time (sec): 5219.444 Maximum memory used (kb): 217416. Average memory used (kb): N/A Minor page faults: 140747 Major page faults: 0 Voluntary context switches: 3334