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 2024.09.19 16:51:31 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 7 2.77 2 2.77 4 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 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 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 12 2.77 16 2.77 20 2.80 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81 27 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 25 2.77 17 2.77 26 2.78 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78 24 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.77 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77 24 2.77 15 2.80 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 44 2.78 20 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 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 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.81 16 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.80 6 2.82 33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77 34 2.77 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 35 2.77 36 2.77 33 2.77 40 2.78 55 2.79 51 2.79 53 2.81 35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 36 2.77 44 2.77 46 2.77 39 2.77 34 2.77 33 2.78 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 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 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.79 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.79 62 2.80 60 2.83 42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.78 26 2.78 27 2.78 42 2.78 25 2.78 62 2.79 49 2.80 53 2.80 44 0.825 0.327 0.159- 42 2.76 48 2.77 29 2.77 41 2.77 36 2.77 35 2.77 46 2.77 18 2.77 24 2.78 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.77 23 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.78 26 2.78 28 2.78 46 2.79 48 2.79 32 2.80 53 2.80 48 0.825 0.077 0.158- 32 2.76 30 2.76 46 2.76 29 2.76 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80 51 2.80 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 2.80 51 0.159 0.406 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.159 0.657 0.239- 68 2.59 67 2.76 51 2.78 49 2.79 55 2.79 62 2.80 43 2.80 47 2.80 54 2.81 34 2.81 63 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 40 2.79 55 2.79 48 2.80 53 2.81 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 50 2.78 58 2.78 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.81 44 2.81 41 2.83 61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.77 60 2.77 63 2.78 49 2.79 43 2.79 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.79 46 2.80 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.336 0.318- 71 1.00 66 2.44 60 2.53 66 0.459 0.585 0.312- 69 1.02 62 2.26 65 2.44 67 0.240 0.534 0.324- 70 1.02 68 1.59 53 2.76 68 0.139 0.698 0.327- 70 0.98 67 1.59 53 2.59 69 0.456 0.598 0.347- 66 1.02 70 0.149 0.614 0.312- 68 0.98 67 1.02 71 0.624 0.340 0.352- 65 1.00 72 0.373 0.425 0.355- 73 0.478 0.459 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) 0.658098740 0.660934640 0.001742340 0.408113020 0.911127790 0.001721750 0.408222610 0.661016220 0.002000190 0.158128510 0.911066350 0.002007700 0.908030770 0.410910810 0.001732940 0.908056940 0.161164150 0.001719920 0.658289080 0.410968590 0.001798880 0.158004860 0.161087330 0.001598280 0.908127700 0.911087950 0.002025340 0.907977240 0.661048580 0.001889380 0.657997020 0.911029960 0.001884120 0.158188870 0.661006230 0.001909890 0.658195650 0.161056290 0.001782880 0.408250000 0.410989470 0.002033050 0.408113010 0.160953460 0.001901240 0.158166610 0.410849060 0.001899760 0.741512410 0.744131960 0.080864570 0.741503550 0.493995580 0.080895160 0.491179730 0.744485350 0.080857670 0.991728290 0.494197990 0.080741810 0.491484290 0.994082070 0.080961220 0.241709040 0.244157420 0.080868300 0.241608290 0.994176180 0.080717740 0.991681300 0.243885560 0.080758330 0.490822900 0.494517590 0.081193330 0.241268410 0.743708610 0.081411380 0.241418270 0.494305710 0.081225960 0.992070510 0.743790520 0.081226100 0.741514310 0.244092870 0.080893870 0.741509410 0.993903790 0.080910890 0.491259680 0.244186100 0.080979360 0.992106900 0.993065670 0.081210650 0.325566410 0.326740050 0.158683640 0.074927140 0.576597330 0.158634250 0.074515720 0.326641520 0.158150420 0.824915820 0.576254510 0.158261390 0.575299530 0.077144100 0.158539240 0.575107240 0.826439980 0.158500730 0.324859130 0.076861510 0.158435720 0.824790110 0.827190540 0.158529040 0.575139650 0.576287810 0.158663060 0.575340680 0.327187200 0.158641120 0.324339230 0.577176380 0.159532110 0.824751680 0.326759580 0.158748530 0.325128390 0.826857690 0.158630950 0.074710090 0.076718880 0.158380960 0.076242340 0.824632250 0.159992730 0.825211910 0.077010140 0.158403970 0.411133790 0.406663630 0.237710670 0.409206000 0.158443820 0.237548860 0.158863130 0.405580290 0.236413520 0.658703480 0.159147750 0.237928290 0.158544090 0.656568470 0.238901150 0.906929040 0.910939630 0.237420910 0.905817150 0.659575960 0.236659900 0.657962700 0.909691470 0.237497500 0.158750810 0.158763340 0.237497980 0.908222040 0.408850430 0.237586870 0.908554680 0.159393480 0.237645990 0.658989440 0.408823070 0.238620960 0.408733050 0.908949430 0.237499460 0.410115450 0.658833800 0.238051830 0.159096970 0.910085550 0.237639710 0.658465000 0.658982570 0.237623750 0.625184400 0.335654670 0.317899140 0.459448980 0.584525410 0.311673210 0.239806050 0.534256400 0.324496510 0.139191480 0.698453640 0.326845940 0.455896210 0.597965400 0.346504530 0.148903680 0.614446670 0.312497860 0.624063260 0.339972020 0.352352370 0.372626070 0.425009630 0.354542110 0.477774170 0.459263580 0.372630510 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) 0.65809874 0.66093464 0.00174234 0.40811302 0.91112779 0.00172175 0.40822261 0.66101622 0.00200019 0.15812851 0.91106635 0.00200770 0.90803077 0.41091081 0.00173294 0.90805694 0.16116415 0.00171992 0.65828908 0.41096859 0.00179888 0.15800486 0.16108733 0.00159828 0.90812770 0.91108795 0.00202534 0.90797724 0.66104858 0.00188938 0.65799702 0.91102996 0.00188412 0.15818887 0.66100623 0.00190989 0.65819565 0.16105629 0.00178288 0.40825000 0.41098947 0.00203305 0.40811301 0.16095346 0.00190124 0.15816661 0.41084906 0.00189976 0.74151241 0.74413196 0.08086457 0.74150355 0.49399558 0.08089516 0.49117973 0.74448535 0.08085767 0.99172829 0.49419799 0.08074181 0.49148429 0.99408207 0.08096122 0.24170904 0.24415742 0.08086830 0.24160829 0.99417618 0.08071774 0.99168130 0.24388556 0.08075833 0.49082290 0.49451759 0.08119333 0.24126841 0.74370861 0.08141138 0.24141827 0.49430571 0.08122596 0.99207051 0.74379052 0.08122610 0.74151431 0.24409287 0.08089387 0.74150941 0.99390379 0.08091089 0.49125968 0.24418610 0.08097936 0.99210690 0.99306567 0.08121065 0.32556641 0.32674005 0.15868364 0.07492714 0.57659733 0.15863425 0.07451572 0.32664152 0.15815042 0.82491582 0.57625451 0.15826139 0.57529953 0.07714410 0.15853924 0.57510724 0.82643998 0.15850073 0.32485913 0.07686151 0.15843572 0.82479011 0.82719054 0.15852904 0.57513965 0.57628781 0.15866306 0.57534068 0.32718720 0.15864112 0.32433923 0.57717638 0.15953211 0.82475168 0.32675958 0.15874853 0.32512839 0.82685769 0.15863095 0.07471009 0.07671888 0.15838096 0.07624234 0.82463225 0.15999273 0.82521191 0.07701014 0.15840397 0.41113379 0.40666363 0.23771067 0.40920600 0.15844382 0.23754886 0.15886313 0.40558029 0.23641352 0.65870348 0.15914775 0.23792829 0.15854409 0.65656847 0.23890115 0.90692904 0.91093963 0.23742091 0.90581715 0.65957596 0.23665990 0.65796270 0.90969147 0.23749750 0.15875081 0.15876334 0.23749798 0.90822204 0.40885043 0.23758687 0.90855468 0.15939348 0.23764599 0.65898944 0.40882307 0.23862096 0.40873305 0.90894943 0.23749946 0.41011545 0.65883380 0.23805183 0.15909697 0.91008555 0.23763971 0.65846500 0.65898257 0.23762375 0.62518440 0.33565467 0.31789914 0.45944898 0.58452541 0.31167321 0.23980605 0.53425640 0.32449651 0.13919148 0.69845364 0.32684594 0.45589621 0.59796540 0.34650453 0.14890368 0.61444667 0.31249786 0.62406326 0.33997202 0.35235237 0.37262607 0.42500963 0.35454211 0.47777417 0.45926358 0.37263051 position of ions in cartesian coordinates (Angst): 10.96013107 6.34598771 0.05061918 9.57549767 8.74822623 0.05002099 8.19023204 6.34677100 0.05811035 6.80360423 8.74763631 0.05832853 12.34510782 3.94537491 0.05034609 10.96094019 1.54742338 0.04996783 9.57656739 3.94592969 0.05226181 2.64476316 1.54668579 0.04643389 15.11888876 8.74784371 0.05884101 13.73114022 6.34708171 0.05489105 12.34539387 8.74728691 0.05473823 5.41807800 6.34667508 0.05548691 8.19015554 1.54638776 0.05179697 6.80452527 3.94613017 0.05906501 5.41694470 1.54540043 0.05523561 4.03109779 3.94478202 0.05519261 12.34613002 7.14480977 2.34931091 10.95941361 4.74311632 2.35019962 9.57267604 7.14820285 2.34911044 13.73475192 4.74505977 2.34574443 10.95967926 9.54471473 2.35211882 4.03327767 2.34428625 2.34941927 8.18985114 9.54561833 2.34504514 12.34663685 2.34167597 2.34622438 8.18303646 4.74812842 2.35886218 6.79762881 7.14074496 2.36519706 5.41673813 4.74609404 2.35981016 15.12214945 7.14153142 2.35981423 9.57421007 2.34366647 2.35016214 13.73069406 9.54300297 2.35065661 6.80017924 2.34456162 2.35264583 16.50439689 9.53495573 2.35936537 5.42078838 3.13720634 4.61014269 4.02704726 5.53621999 4.60870779 2.63686870 3.13626030 4.59465136 12.34019513 5.53292839 4.59787531 6.80593177 0.74070185 4.60594752 10.95748309 7.93509318 4.60482871 4.02775799 0.73798855 4.60294001 13.72985238 7.94229971 4.60565119 9.57113671 5.53324813 4.60954479 8.19248908 3.14149966 4.60890738 6.79546369 5.54177976 4.63479279 10.95531299 3.13739385 4.61202790 8.18830854 7.93910384 4.60861192 1.25359034 0.73661908 4.60134910 5.41659759 7.91773619 4.64817491 9.57594233 0.73941563 4.60201760 6.81251748 3.90459546 6.90606862 5.41515051 1.52130403 6.90136765 4.00961288 3.89419374 6.86838329 8.18520591 1.52806284 6.91239101 5.39741580 6.30406577 6.94065494 15.10477713 8.74641961 6.89765040 13.69902813 6.33294229 6.87554122 12.33759351 8.73443535 6.89987552 2.64015051 1.52437192 6.89988947 12.33580680 3.92559210 6.90247193 10.95664296 1.53042223 6.90418951 9.57243863 3.92532940 6.93251474 9.57029625 8.72731063 6.89993246 8.19911964 6.32581642 6.91598014 6.80890443 8.73821913 6.90400706 10.95337055 6.32724484 6.90354339 8.79204032 3.22280038 9.23573719 8.33415073 5.61234174 9.05485890 5.62032821 5.12968203 9.42740671 5.41504367 6.70622773 9.49566332 8.36926542 5.74138628 10.06679281 5.05703352 5.89963179 9.07881697 8.80354336 3.26425357 10.23668667 6.48728642 4.08074524 10.30030390 7.84293773 4.40963577 10.82581557 -------------------------------------------------------------------------------------------------------- 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 4535 (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) : 0.4233909E+04 (-0.2539486E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.329174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407466.27799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49859882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00289629 eigenvalues EBANDS = 2477.09246310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.90928618 eV energy without entropy = 4233.91218247 energy(sigma->0) = 4233.91025161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4338026E+04 (-0.3935720E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.329174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407466.27799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49859882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00293575 eigenvalues EBANDS = -1860.93316877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.11638514 eV energy without entropy = -104.11344940 energy(sigma->0) = -104.11540656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3226207E+03 (-0.3020621E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.329174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407466.27799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49859882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01015740 eigenvalues EBANDS = -2183.56698449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73710772 eV energy without entropy = -426.74726512 energy(sigma->0) = -426.74049352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8490134E+01 (-0.8383977E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.329174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407466.27799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49859882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01369730 eigenvalues EBANDS = -2192.06065812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22724145 eV energy without entropy = -435.24093875 energy(sigma->0) = -435.23180722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2974349E+00 (-0.2963725E+00) number of electron 674.0000010 magnetization 69.7896277 augmentation part 188.6859412 magnetization 54.5862247 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.329174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99514E+01 rms(broyden)= 0.99510E+01 rms(prec ) = 0.10018E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407466.27799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49859882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01397970 eigenvalues EBANDS = -2192.35837541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.52467634 eV energy without entropy = -435.53865604 energy(sigma->0) = -435.52933624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5633602E+02 (-0.1139554E+02) number of electron 674.0000011 magnetization 66.4039254 augmentation part 198.5136773 magnetization 48.1327783 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.001181 electrons x Angstroem Tr[quadrupol] -14242.286169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67491E+01 rms(broyden)= 0.67489E+01 rms(prec ) = 0.69284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0651 1.0651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64304954 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406738.26937261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.70129543 PAW double counting = 52087.84911426 -50379.14293876 entropy T*S EENTRO = 0.00054668 eigenvalues EBANDS = -2781.06003421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.18865282 eV energy without entropy = -379.18919951 energy(sigma->0) = -379.18883505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9857 total energy-change (2. order) :-0.1129293E+03 (-0.1532490E+02) number of electron 674.0000011 magnetization 63.2681658 augmentation part 194.6628517 magnetization 52.4415873 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.354893 electrons x Angstroem Tr[quadrupol] -14268.072874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003685 eV added-field ion interaction 8.099894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88682E+01 rms(broyden)= 0.88680E+01 rms(prec ) = 0.98535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 1.4270 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.74859284 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407574.56361194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.22970003 PAW double counting = 57311.92163047 -55649.79978287 entropy T*S EENTRO = -0.00880628 eigenvalues EBANDS = -2005.73534159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.11793249 eV energy without entropy = -492.10912622 energy(sigma->0) = -492.11499707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9802 total energy-change (2. order) : 0.1106685E+03 (-0.5710057E+01) number of electron 674.0000011 magnetization 61.1183177 augmentation part 201.5611813 magnetization 45.9631978 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.658456 electrons x Angstroem Tr[quadrupol] -14252.262376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012684 eV added-field ion interaction -5.205331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28526E+01 rms(broyden)= 0.28524E+01 rms(prec ) = 0.34040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 1.9359 0.6465 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43436784 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406940.42996279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.36472880 PAW double counting = 60527.05661610 -58899.85920509 entropy T*S EENTRO = 0.00020626 eigenvalues EBANDS = -2486.10587263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.44943466 eV energy without entropy = -381.44964092 energy(sigma->0) = -381.44950342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) :-0.1495221E+03 (-0.4598109E+01) number of electron 674.0000010 magnetization 59.3088319 augmentation part 196.6967929 magnetization 46.8510648 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 3.196968 electrons x Angstroem Tr[quadrupol] -14256.978608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.299006 eV added-field ion interaction 25.273184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91966E+01 rms(broyden)= 0.91964E+01 rms(prec ) = 0.12753E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8370 2.1632 0.7356 0.3171 0.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.62656118 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407023.81544255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49623996 PAW double counting = 61391.92045186 -59768.24139781 entropy T*S EENTRO = 0.00527154 eigenvalues EBANDS = -2579.05293880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -530.97156778 eV energy without entropy = -530.97683932 energy(sigma->0) = -530.97332496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) : 0.1530397E+03 (-0.2626096E+01) number of electron 674.0000011 magnetization 58.2524983 augmentation part 201.2790569 magnetization 41.9405231 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.646545 electrons x Angstroem Tr[quadrupol] -14255.461611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012229 eV added-field ion interaction -8.969267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26272E+01 rms(broyden)= 0.26267E+01 rms(prec ) = 0.28390E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.1442 0.7181 0.5194 0.2779 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.67088714 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407044.89331878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55252833 PAW double counting = 62167.36787303 -60551.03402847 entropy T*S EENTRO = -0.00378605 eigenvalues EBANDS = -2366.68174649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.93190444 eV energy without entropy = -377.92811839 energy(sigma->0) = -377.93064242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.2776925E+01 (-0.6342544E+00) number of electron 674.0000011 magnetization 57.1059749 augmentation part 201.1361736 magnetization 40.1207254 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.179831 electrons x Angstroem Tr[quadrupol] -14255.036975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000946 eV added-field ion interaction -6.787118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13854E+01 rms(broyden)= 0.13852E+01 rms(prec ) = 0.15267E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 2.0181 0.7757 0.7757 0.3360 0.2739 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86431929 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407042.72903469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21135819 PAW double counting = 62167.33359168 -60549.45243155 entropy T*S EENTRO = 0.00304057 eigenvalues EBANDS = -2367.47551014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15497981 eV energy without entropy = -375.15802039 energy(sigma->0) = -375.15599334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) :-0.5522020E+01 (-0.2946697E+00) number of electron 674.0000011 magnetization 55.9498646 augmentation part 200.9477578 magnetization 40.0181622 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.220039 electrons x Angstroem Tr[quadrupol] -14254.201357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction -5.678582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14476E+01 rms(broyden)= 0.14475E+01 rms(prec ) = 0.15315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.0069 0.8387 0.8387 0.5094 0.2772 0.2772 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97238495 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407029.81218446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.97291502 PAW double counting = 61902.20185730 -60280.06667027 entropy T*S EENTRO = -0.00828858 eigenvalues EBANDS = -2388.02670026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67699946 eV energy without entropy = -380.66871088 energy(sigma->0) = -380.67423660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) :-0.1353245E+01 (-0.1052603E+00) number of electron 674.0000011 magnetization 53.4243590 augmentation part 200.7521365 magnetization 37.3147205 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.285494 electrons x Angstroem Tr[quadrupol] -14254.109138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002384 eV added-field ion interaction -15.034015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12021E+01 rms(broyden)= 0.12020E+01 rms(prec ) = 0.12737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.1003 0.9797 0.7668 0.7668 0.3183 0.3183 0.1152 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.61598353 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407047.53211945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79213918 PAW double counting = 61923.82718674 -60301.31586244 entropy T*S EENTRO = -0.00287967 eigenvalues EBANDS = -2361.50437958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.03024485 eV energy without entropy = -382.02736518 energy(sigma->0) = -382.02928496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) :-0.1525840E+01 (-0.4244572E-01) number of electron 674.0000011 magnetization 49.8287587 augmentation part 200.5758218 magnetization 33.8755579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.183480 electrons x Angstroem Tr[quadrupol] -14256.004902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction -4.187653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81960E+00 rms(broyden)= 0.81959E+00 rms(prec ) = 0.83320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 2.1462 1.1241 1.1241 0.6689 0.6689 0.3114 0.3114 0.1152 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46374517 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407097.40133123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24917307 PAW double counting = 62115.79026561 -60494.93985914 entropy T*S EENTRO = -0.01254026 eigenvalues EBANDS = -2320.79522497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55608491 eV energy without entropy = -383.54354465 energy(sigma->0) = -383.55190482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.5391835E+01 (-0.1192146E+00) number of electron 674.0000011 magnetization 46.3519496 augmentation part 200.3876036 magnetization 30.8640846 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.229692 electrons x Angstroem Tr[quadrupol] -14257.054601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -12.780820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78513E+00 rms(broyden)= 0.78510E+00 rms(prec ) = 0.82652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7481 2.0966 1.5747 1.1815 0.6628 0.6628 0.1152 0.3629 0.3063 0.3063 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.87001929 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407147.47981435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.79044270 PAW double counting = 62075.86532981 -60454.78680857 entropy T*S EENTRO = -0.00732158 eigenvalues EBANDS = -2264.28945412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94791998 eV energy without entropy = -388.94059840 energy(sigma->0) = -388.94547945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.4452463E+01 (-0.1452449E+00) number of electron 674.0000011 magnetization 41.4133666 augmentation part 200.1978767 magnetization 27.0286743 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.175880 electrons x Angstroem Tr[quadrupol] -14258.506112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction -2.964669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70481E+00 rms(broyden)= 0.70479E+00 rms(prec ) = 0.73980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8406 2.4250 2.4250 0.9888 0.7587 0.7587 0.6720 0.1152 0.2112 0.3067 0.3067 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68680928 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407181.50140861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.29323517 PAW double counting = 61954.02632624 -60332.20889374 entropy T*S EENTRO = -0.00779636 eigenvalues EBANDS = -2242.77834135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.40038252 eV energy without entropy = -393.39258616 energy(sigma->0) = -393.39778373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12348 total energy-change (2. order) :-0.6403875E+01 (-0.2699742E+00) number of electron 674.0000011 magnetization 36.4092738 augmentation part 200.0952711 magnetization 23.6064073 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.138630 electrons x Angstroem Tr[quadrupol] -14259.104488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -6.059359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69071E+00 rms(broyden)= 0.69069E+00 rms(prec ) = 0.72687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8979 3.2195 2.6657 0.9284 0.9284 0.7369 0.7369 0.1152 0.3333 0.3223 0.3223 0.2122 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.59246218 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407198.22142213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.33775696 PAW double counting = 61699.65598671 -60076.15649143 entropy T*S EENTRO = -0.01197335 eigenvalues EBANDS = -2227.09026324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.80425746 eV energy without entropy = -399.79228411 energy(sigma->0) = -399.80026634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.4868651E+01 (-0.2423005E+00) number of electron 674.0000011 magnetization 33.4012225 augmentation part 200.0902033 magnetization 22.4713604 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097953 electrons x Angstroem Tr[quadrupol] -14259.611243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -5.158166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68509E+00 rms(broyden)= 0.68507E+00 rms(prec ) = 0.73436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 4.1240 2.4507 1.0317 1.0317 0.6879 0.6879 0.4552 0.1152 0.3240 0.3240 0.2825 0.2091 0.2245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49393640 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407201.30646446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.23880330 PAW double counting = 61518.72133159 -59894.09426197 entropy T*S EENTRO = -0.01334878 eigenvalues EBANDS = -2227.80259133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.67290841 eV energy without entropy = -404.65955963 energy(sigma->0) = -404.66845882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.2787459E+01 (-0.8913314E-01) number of electron 674.0000011 magnetization 30.4290402 augmentation part 200.0609401 magnetization 20.5607661 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.091483 electrons x Angstroem Tr[quadrupol] -14259.825796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -5.090413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60961E+00 rms(broyden)= 0.60960E+00 rms(prec ) = 0.65277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 4.7646 2.3535 1.1019 1.1019 0.6775 0.6775 0.5458 0.4434 0.1152 0.3036 0.3036 0.2739 0.2078 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56172519 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407199.24034248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.16710973 PAW double counting = 61499.31785659 -59874.70126982 entropy T*S EENTRO = -0.00965224 eigenvalues EBANDS = -2230.64548158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46036777 eV energy without entropy = -407.45071553 energy(sigma->0) = -407.45715036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.2310442E+01 (-0.7204486E-01) number of electron 674.0000011 magnetization 24.1052577 augmentation part 200.0274797 magnetization 15.1264617 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.092461 electrons x Angstroem Tr[quadrupol] -14259.905727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -5.144841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50088E+00 rms(broyden)= 0.50088E+00 rms(prec ) = 0.52993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 7.6269 2.1465 1.3995 1.3995 0.8174 0.8174 0.7335 0.5606 0.1152 0.3390 0.3078 0.3078 0.2556 0.2118 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50729226 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407192.81533465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24973016 PAW double counting = 61529.21732468 -59905.05364042 entropy T*S EENTRO = -0.00881866 eigenvalues EBANDS = -2236.95704965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77080944 eV energy without entropy = -409.76199079 energy(sigma->0) = -409.76786989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12916 total energy-change (2. order) :-0.3046647E+01 (-0.1924454E+00) number of electron 674.0000011 magnetization 20.9154906 augmentation part 200.0644346 magnetization 14.5993401 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.082123 electrons x Angstroem Tr[quadrupol] -14259.536705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -4.079532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51443E+00 rms(broyden)= 0.51442E+00 rms(prec ) = 0.52923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 8.7884 2.1156 1.5097 1.5097 0.8520 0.8520 0.7053 0.5791 0.1152 0.3480 0.3091 0.3091 0.2525 0.2525 0.2111 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57265408 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407159.10461429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55944770 PAW double counting = 61560.03074188 -59936.81410356 entropy T*S EENTRO = -0.03073919 eigenvalues EBANDS = -2271.12052959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81745614 eV energy without entropy = -412.78671695 energy(sigma->0) = -412.80720975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.1194297E+01 (-0.3049471E-01) number of electron 674.0000011 magnetization 20.1020016 augmentation part 200.0721570 magnetization 15.4003131 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.073551 electrons x Angstroem Tr[quadrupol] -14259.240172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -3.653729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52600E+00 rms(broyden)= 0.52599E+00 rms(prec ) = 0.54222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 8.7889 2.1156 1.5097 1.5097 0.8520 0.8520 0.7053 0.5791 0.1152 0.3480 0.3091 0.3091 0.2525 0.2525 0.2111 0.1932 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.99849562 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407138.12340808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28879020 PAW double counting = 61550.46872710 -59927.53896669 entropy T*S EENTRO = -0.02763887 eigenvalues EBANDS = -2292.16743956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01175343 eV energy without entropy = -413.98411457 energy(sigma->0) = -414.00254048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.5843657E+00 (-0.4469439E-02) number of electron 674.0000011 magnetization 20.0613993 augmentation part 200.0809081 magnetization 15.7732707 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057374 electrons x Angstroem Tr[quadrupol] -14259.217012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -2.336559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53238E+00 rms(broyden)= 0.53238E+00 rms(prec ) = 0.55298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 8.6702 2.0918 1.5153 1.5153 0.8476 0.8476 0.7050 0.5791 0.3353 0.1152 0.3531 0.3128 0.3128 0.2617 0.2617 0.2111 0.1934 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31572786 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407133.39082934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69260814 PAW double counting = 61538.66011868 -59915.70935739 entropy T*S EENTRO = -0.02414615 eigenvalues EBANDS = -2298.22992780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59611915 eV energy without entropy = -414.57197300 energy(sigma->0) = -414.58807043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.6621871E-01 (-0.1004163E-02) number of electron 674.0000011 magnetization 19.3842006 augmentation part 200.0816915 magnetization 15.1207391 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054122 electrons x Angstroem Tr[quadrupol] -14259.230118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.042647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53265E+00 rms(broyden)= 0.53265E+00 rms(prec ) = 0.55388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 8.8848 2.0964 1.5270 1.5270 0.8486 0.8486 0.7123 0.5798 0.2582 0.2582 0.3539 0.3138 0.3138 0.1152 0.2741 0.2582 0.2114 0.1938 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60965059 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407133.21635717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62685354 PAW double counting = 61537.76520631 -59914.81080105 entropy T*S EENTRO = -0.02392717 eigenvalues EBANDS = -2298.70264975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66233786 eV energy without entropy = -414.63841069 energy(sigma->0) = -414.65436214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) :-0.1093288E+00 (-0.1047871E-02) number of electron 674.0000011 magnetization 21.3301840 augmentation part 200.0804416 magnetization 17.4228447 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.056109 electrons x Angstroem Tr[quadrupol] -14259.138017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -1.950227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53939E+00 rms(broyden)= 0.53939E+00 rms(prec ) = 0.55199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 8.5182 1.6028 2.0629 1.5377 1.5377 0.8451 0.8451 0.7322 0.5712 0.4327 0.4327 0.1152 0.3485 0.3158 0.3158 0.2863 0.2566 0.2116 0.1939 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70206458 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407129.21701964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48380546 PAW double counting = 61522.59538443 -59899.53923346 entropy T*S EENTRO = -0.02080237 eigenvalues EBANDS = -2302.86555247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77166663 eV energy without entropy = -414.75086426 energy(sigma->0) = -414.76473251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12602 total energy-change (2. order) : 0.2964723E+00 (-0.4641482E-02) number of electron 674.0000011 magnetization 24.2548542 augmentation part 200.1035402 magnetization 19.1561770 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.056730 electrons x Angstroem Tr[quadrupol] -14259.335409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -2.141097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50543E+00 rms(broyden)= 0.50543E+00 rms(prec ) = 0.52735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 8.1870 2.9915 1.9839 1.5962 1.5962 0.8528 0.8528 0.7178 0.5121 0.5121 0.5629 0.1152 0.3512 0.3242 0.3242 0.3008 0.3008 0.2552 0.2116 0.1940 0.1439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51119211 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407138.29607447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89424490 PAW double counting = 61565.93515236 -59943.12696488 entropy T*S EENTRO = -0.02981422 eigenvalues EBANDS = -2293.45261702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47519437 eV energy without entropy = -414.44538015 energy(sigma->0) = -414.46525630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14508 total energy-change (2. order) : 0.6858424E+00 (-0.1136291E-01) number of electron 674.0000011 magnetization 28.3644612 augmentation part 200.1424547 magnetization 21.4437439 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.070433 electrons x Angstroem Tr[quadrupol] -14259.555817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -2.868390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45777E+00 rms(broyden)= 0.45777E+00 rms(prec ) = 0.48992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 7.9624 5.0044 1.9167 1.9167 1.5532 0.8870 0.8870 0.5868 0.5868 0.6413 0.4549 0.4549 0.4609 0.1152 0.3401 0.3078 0.3078 0.2116 0.2539 0.2429 0.1939 0.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78384794 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407149.84739311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73511219 PAW double counting = 61634.93076444 -60012.51642236 entropy T*S EENTRO = -0.02584557 eigenvalues EBANDS = -2280.93910237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78935200 eV energy without entropy = -413.76350643 energy(sigma->0) = -413.78073681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15412 total energy-change (2. order) : 0.9901207E+00 (-0.1630673E-01) number of electron 674.0000011 magnetization 31.8011828 augmentation part 200.1732772 magnetization 22.8907323 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.102911 electrons x Angstroem Tr[quadrupol] -14259.730284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -4.498141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52720E+00 rms(broyden)= 0.52719E+00 rms(prec ) = 0.57302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 7.6826 6.1747 1.9980 1.9980 1.4808 0.8957 0.8957 0.6072 0.6072 0.6168 0.5215 0.4583 0.4583 0.1152 0.3373 0.3068 0.3068 0.2587 0.2587 0.2115 0.1937 0.1791 0.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15393268 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407160.76685677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01331452 PAW double counting = 61754.03237897 -60132.36830054 entropy T*S EENTRO = -0.01170148 eigenvalues EBANDS = -2267.94168554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79923133 eV energy without entropy = -412.78752984 energy(sigma->0) = -412.79533083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14616 total energy-change (2. order) : 0.1154766E+01 (-0.9975429E-02) number of electron 674.0000011 magnetization 28.6641875 augmentation part 200.1938530 magnetization 18.8113661 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.121481 electrons x Angstroem Tr[quadrupol] -14259.905209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -5.309788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64628E+00 rms(broyden)= 0.64628E+00 rms(prec ) = 0.69957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 8.4256 4.4894 1.9665 1.9665 1.5412 0.8991 0.8991 0.4578 0.6365 0.5752 0.5752 0.5510 0.5510 0.4014 0.1152 0.3367 0.3084 0.3084 0.2685 0.2580 0.2116 0.1934 0.1934 0.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34216356 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407169.41542768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41033919 PAW double counting = 61838.79810202 -60217.68026061 entropy T*S EENTRO = -0.00689504 eigenvalues EBANDS = -2258.18217350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64446523 eV energy without entropy = -411.63757019 energy(sigma->0) = -411.64216688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12918 total energy-change (2. order) :-0.6457110E+00 (-0.7835060E-02) number of electron 674.0000011 magnetization 22.3663303 augmentation part 200.1686756 magnetization 13.3064142 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.111433 electrons x Angstroem Tr[quadrupol] -14259.604488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -5.203084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52905E+00 rms(broyden)= 0.52905E+00 rms(prec ) = 0.57423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 10.3233 2.1640 2.1640 2.0277 2.0277 1.5355 0.9347 0.9347 0.6687 0.6687 0.6218 0.5453 0.5453 0.4664 0.1152 0.3494 0.3200 0.3200 0.2954 0.2680 0.2550 0.2116 0.1940 0.1890 0.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.44893642 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407157.53297953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55065510 PAW double counting = 61795.75345278 -60174.39453334 entropy T*S EENTRO = -0.01088601 eigenvalues EBANDS = -2270.19450845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29017620 eV energy without entropy = -412.27929019 energy(sigma->0) = -412.28654753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15764 total energy-change (2. order) :-0.1341078E+01 (-0.3349866E-01) number of electron 674.0000011 magnetization 14.9976732 augmentation part 200.1422198 magnetization 8.5267690 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.063542 electrons x Angstroem Tr[quadrupol] -14258.807320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -2.587750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50011E+00 rms(broyden)= 0.50009E+00 rms(prec ) = 0.55121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 13.9512 2.4082 2.4082 2.0931 2.0931 1.5694 1.0410 1.0410 0.7545 0.7545 0.5755 0.5755 0.5198 0.5198 0.1152 0.3579 0.3369 0.3369 0.3047 0.3047 0.2538 0.2538 0.2116 0.1939 0.1882 0.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06451503 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407117.59562400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78886595 PAW double counting = 61744.44121333 -60123.06958609 entropy T*S EENTRO = -0.02668887 eigenvalues EBANDS = -2312.32363649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63125430 eV energy without entropy = -413.60456543 energy(sigma->0) = -413.62235801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15869 total energy-change (2. order) :-0.1164580E+01 (-0.2877013E-01) number of electron 674.0000011 magnetization 9.0444944 augmentation part 200.1602092 magnetization 6.0739064 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.019850 electrons x Angstroem Tr[quadrupol] -14257.391833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.630718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56283E+00 rms(broyden)= 0.56281E+00 rms(prec ) = 0.60682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 16.4675 2.4168 2.4168 2.0090 2.0090 1.6766 1.1018 1.1018 0.7712 0.7712 0.5193 0.5193 0.5746 0.5746 0.1152 0.3608 0.3608 0.3530 0.3065 0.3065 0.2542 0.2542 0.2116 0.2375 0.1939 0.1876 0.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02165399 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407058.07405429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11512379 PAW double counting = 61682.48459001 -60061.19758979 entropy T*S EENTRO = -0.00577545 eigenvalues EBANDS = -2373.22946943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79583434 eV energy without entropy = -414.79005889 energy(sigma->0) = -414.79390919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14698 total energy-change (2. order) :-0.8876746E+00 (-0.1176244E-01) number of electron 674.0000011 magnetization 6.0583701 augmentation part 200.1919547 magnetization 4.5072729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007327 electrons x Angstroem Tr[quadrupol] -14256.328022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.210953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38645E+00 rms(broyden)= 0.38644E+00 rms(prec ) = 0.42268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 17.3599 2.3921 2.3921 1.9383 1.9383 1.7087 1.1428 1.1428 0.7674 0.7674 0.5772 0.5772 0.5267 0.5267 0.3615 0.3615 0.3547 0.1152 0.3049 0.3049 0.2116 0.2510 0.2510 0.2444 0.1940 0.1873 0.1443 0.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86333480 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -407016.97621432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91776239 PAW double counting = 61611.97400510 -59990.50404411 entropy T*S EENTRO = 0.01534718 eigenvalues EBANDS = -2415.06338684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68350895 eV energy without entropy = -415.69885613 energy(sigma->0) = -415.68862468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12352 total energy-change (2. order) :-0.4194513E+00 (-0.3026059E-02) number of electron 674.0000011 magnetization 6.0310652 augmentation part 200.2114586 magnetization 4.8926570 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.019048 electrons x Angstroem Tr[quadrupol] -14255.866139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.377915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27445E+00 rms(broyden)= 0.27445E+00 rms(prec ) = 0.30536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 17.3398 2.3930 2.3930 1.9368 1.9368 1.6966 1.1459 1.1459 0.7646 0.7646 0.5786 0.5786 0.5267 0.5267 0.3564 0.3564 0.3552 0.3045 0.3045 0.1152 0.2521 0.2521 0.2116 0.2268 0.1940 0.1872 0.1442 0.1163 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03028751 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406999.01343900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36946897 PAW double counting = 61571.74550129 -59950.09329352 entropy T*S EENTRO = 0.01157514 eigenvalues EBANDS = -2433.24274748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10296024 eV energy without entropy = -416.11453538 energy(sigma->0) = -416.10681862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) :-0.4958735E-01 (-0.1455746E-03) number of electron 674.0000011 magnetization 6.5169047 augmentation part 200.2098820 magnetization 5.3851879 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.018146 electrons x Angstroem Tr[quadrupol] -14255.870159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.305880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27150E+00 rms(broyden)= 0.27150E+00 rms(prec ) = 0.30201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 17.4916 2.4603 2.4603 2.1239 2.1239 1.5362 1.0979 1.0979 0.7382 0.7382 0.7582 0.7582 0.5414 0.5414 0.5845 0.5845 0.3889 0.3889 0.1152 0.3170 0.3170 0.3225 0.2904 0.2549 0.2524 0.2116 0.1939 0.1878 0.1442 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95825353 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406998.92498321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31992680 PAW double counting = 61571.49133851 -59949.83308651 entropy T*S EENTRO = 0.01140323 eigenvalues EBANDS = -2433.26508677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15254759 eV energy without entropy = -416.16395082 energy(sigma->0) = -416.15634867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12955 total energy-change (2. order) :-0.2404076E+00 (-0.1216864E-02) number of electron 674.0000011 magnetization 5.0545659 augmentation part 200.2072435 magnetization 3.8889976 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.005515 electrons x Angstroem Tr[quadrupol] -14255.693990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.060057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26172E+00 rms(broyden)= 0.26172E+00 rms(prec ) = 0.30347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 19.2818 2.4078 2.4078 2.2751 2.2751 1.4362 1.1103 1.1103 1.0102 1.0102 0.7937 0.7937 0.5475 0.5475 0.5640 0.5291 0.5291 0.4084 0.1152 0.3459 0.3215 0.3215 0.2962 0.2962 0.2537 0.2515 0.2116 0.1939 0.1878 0.1442 0.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71243960 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406994.04523609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05498571 PAW double counting = 61606.13735868 -59984.75410391 entropy T*S EENTRO = 0.01115704 eigenvalues EBANDS = -2437.59924303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39295515 eV energy without entropy = -416.40411219 energy(sigma->0) = -416.39667417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14659 total energy-change (2. order) :-0.3099324E+00 (-0.3191322E-02) number of electron 674.0000011 magnetization 2.8185701 augmentation part 200.2292860 magnetization 1.9560774 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.009283 electrons x Angstroem Tr[quadrupol] -14255.020791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.461131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18985E+00 rms(broyden)= 0.18984E+00 rms(prec ) = 0.22389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 20.6485 2.2731 2.2731 2.3765 2.3765 1.4114 1.4114 1.4358 0.9462 0.9462 0.7680 0.7680 0.5595 0.5595 0.5697 0.5697 0.5179 0.4951 0.1152 0.3578 0.3250 0.3250 0.3063 0.3063 0.2718 0.2549 0.2501 0.2116 0.1939 0.1878 0.1442 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11351171 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406970.97493364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59279529 PAW double counting = 61625.13206258 -60004.00154650 entropy T*S EENTRO = 0.00702995 eigenvalues EBANDS = -2460.66149376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70288753 eV energy without entropy = -416.70991748 energy(sigma->0) = -416.70523085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14680 total energy-change (2. order) :-0.2958634E+00 (-0.2982108E-02) number of electron 674.0000011 magnetization 1.5606019 augmentation part 200.2394670 magnetization 1.1785629 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.007374 electrons x Angstroem Tr[quadrupol] -14254.209562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.476346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10511E+00 rms(broyden)= 0.10510E+00 rms(prec ) = 0.11292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 21.6028 2.5909 2.5909 2.1921 2.1921 1.5052 1.5052 1.3741 0.9570 0.9570 0.7464 0.7464 0.6386 0.6386 0.5580 0.5580 0.5062 0.5062 0.4037 0.1152 0.3513 0.3242 0.3242 0.3037 0.3037 0.2116 0.2544 0.2537 0.2433 0.1939 0.1878 0.1442 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12872749 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406945.55947477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15834565 PAW double counting = 61618.34224246 -59997.19840648 entropy T*S EENTRO = 0.00169037 eigenvalues EBANDS = -2485.96156245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99875088 eV energy without entropy = -417.00044125 energy(sigma->0) = -416.99931434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12918 total energy-change (2. order) :-0.1597342E+00 (-0.1045771E-02) number of electron 674.0000011 magnetization 1.0890880 augmentation part 200.2420713 magnetization 1.0194828 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.006228 electrons x Angstroem Tr[quadrupol] -14253.699283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.439483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99647E-01 rms(broyden)= 0.99645E-01 rms(prec ) = 0.10504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 21.8585 2.6440 2.6440 2.1766 2.1766 1.5371 1.5371 1.3369 0.9361 0.9361 0.7562 0.7562 0.6558 0.6558 0.5524 0.5524 0.4890 0.4890 0.4336 0.1152 0.3540 0.3244 0.3244 0.3091 0.3091 0.2623 0.2508 0.2508 0.2116 0.2238 0.1939 0.1878 0.1442 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09186488 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406931.22635295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92814866 PAW double counting = 61626.53250080 -60005.46562812 entropy T*S EENTRO = 0.00035026 eigenvalues EBANDS = -2500.10905544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15848506 eV energy without entropy = -417.15883532 energy(sigma->0) = -417.15860181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.7127405E-01 (-0.2532576E-03) number of electron 674.0000011 magnetization 0.3166315 augmentation part 200.2417993 magnetization 0.3667806 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.007583 electrons x Angstroem Tr[quadrupol] -14253.511997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.557714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84528E-01 rms(broyden)= 0.84527E-01 rms(prec ) = 0.87372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 22.3744 2.6854 2.6854 2.1504 2.1504 1.6003 1.6003 1.2874 0.8551 0.8551 0.8274 0.8274 0.7259 0.6741 0.6215 0.6215 0.5781 0.5781 0.5307 0.4106 0.1152 0.3603 0.3237 0.3237 0.3034 0.3034 0.2567 0.2554 0.2504 0.2116 0.1442 0.1939 0.1878 0.1603 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21009581 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406925.70861428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82893802 PAW double counting = 61633.19764981 -60012.17771429 entropy T*S EENTRO = -0.00047169 eigenvalues EBANDS = -2505.66932933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22975910 eV energy without entropy = -417.22928742 energy(sigma->0) = -417.22960187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) :-0.7819892E-01 (-0.3838982E-03) number of electron 674.0000011 magnetization -0.3430680 augmentation part 200.2420779 magnetization -0.1079147 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.001362 electrons x Angstroem Tr[quadrupol] -14253.220495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.096099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81025E-01 rms(broyden)= 0.81024E-01 rms(prec ) = 0.84362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 23.0776 2.7508 2.7508 2.1427 2.1427 1.6683 1.6683 1.2396 1.1087 1.1087 1.0811 0.7701 0.7701 0.7405 0.7405 0.5631 0.5631 0.5858 0.5060 0.5060 0.1152 0.3783 0.3248 0.3248 0.3220 0.3033 0.3033 0.2116 0.2542 0.2521 0.2484 0.1939 0.1878 0.1442 0.1604 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55628432 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406917.35456864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72079377 PAW double counting = 61634.78080283 -60013.74205936 entropy T*S EENTRO = 0.00029006 eigenvalues EBANDS = -2513.35918784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30795803 eV energy without entropy = -417.30824809 energy(sigma->0) = -417.30805471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.6958440E-01 (-0.4884156E-03) number of electron 674.0000011 magnetization -0.4591079 augmentation part 200.2330671 magnetization -0.0786827 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.016652 electrons x Angstroem Tr[quadrupol] -14252.871148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.125311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69358E-01 rms(broyden)= 0.69357E-01 rms(prec ) = 0.73265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 23.4866 2.9048 2.9048 2.1475 2.1475 2.1207 1.4543 1.1785 1.1785 1.1354 1.1354 0.7844 0.7844 0.7816 0.7816 0.5621 0.5621 0.5710 0.5421 0.5421 0.1152 0.3989 0.3527 0.3256 0.3256 0.3086 0.3086 0.2846 0.2116 0.2546 0.2497 0.2497 0.1939 0.1878 0.1442 0.1603 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52706418 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406908.68544077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64734799 PAW double counting = 61629.59141984 -60008.39403942 entropy T*S EENTRO = 0.00114776 eigenvalues EBANDS = -2521.15472886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37754243 eV energy without entropy = -417.37869019 energy(sigma->0) = -417.37792502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.2350531E-01 (-0.3583925E-03) number of electron 674.0000011 magnetization -0.3441528 augmentation part 200.2184166 magnetization 0.0409440 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.035629 electrons x Angstroem Tr[quadrupol] -14252.655449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.301436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66342E-01 rms(broyden)= 0.66341E-01 rms(prec ) = 0.75741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 23.7942 3.5847 2.1517 2.1517 2.3438 2.3438 1.5872 1.2402 1.2402 1.1159 1.1159 0.7827 0.7827 0.7900 0.7900 0.5648 0.5648 0.5906 0.5906 0.6001 0.4264 0.4264 0.1152 0.3361 0.3244 0.3244 0.3028 0.3028 0.2116 0.2712 0.2530 0.2530 0.2448 0.1939 0.1878 0.1442 0.1604 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35090986 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406904.67153896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64025080 PAW double counting = 61629.37803849 -60008.06743930 entropy T*S EENTRO = 0.00132249 eigenvalues EBANDS = -2524.12227797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40104774 eV energy without entropy = -417.40237023 energy(sigma->0) = -417.40148857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) : 0.1029319E-01 (-0.3743199E-03) number of electron 674.0000011 magnetization -0.4888852 augmentation part 200.2098387 magnetization -0.1681342 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050594 electrons x Angstroem Tr[quadrupol] -14252.481637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.117105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59082E-01 rms(broyden)= 0.59082E-01 rms(prec ) = 0.66533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 24.0124 4.2013 2.1534 2.1534 2.1772 2.1772 1.8676 1.4344 1.4344 1.0226 1.0226 0.8102 0.8102 0.8616 0.8616 0.5631 0.5631 0.6069 0.6069 0.5552 0.5552 0.1152 0.4134 0.3709 0.3234 0.3234 0.3364 0.3018 0.3018 0.2116 0.2590 0.2542 0.2488 0.2461 0.1939 0.1878 0.1442 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53520286 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406901.15279686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66148506 PAW double counting = 61634.36006413 -60013.03899763 entropy T*S EENTRO = 0.00062181 eigenvalues EBANDS = -2526.84602076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39075454 eV energy without entropy = -417.39137636 energy(sigma->0) = -417.39096181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.5766673E-01 (-0.3825039E-03) number of electron 674.0000011 magnetization -0.4335807 augmentation part 200.2146520 magnetization -0.1422713 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.063024 electrons x Angstroem Tr[quadrupol] -14252.321905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.506860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52057E-01 rms(broyden)= 0.52057E-01 rms(prec ) = 0.57194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 24.0638 4.7697 2.1507 2.1507 2.3614 2.3614 1.6691 1.6138 1.6138 1.0201 1.0201 0.9147 0.9147 0.8074 0.8074 0.5638 0.5638 0.6418 0.6182 0.6182 0.5142 0.5142 0.4116 0.1152 0.3552 0.3245 0.3245 0.3075 0.3061 0.3061 0.2116 0.2572 0.2533 0.2507 0.2441 0.1939 0.1878 0.1442 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14540671 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406895.72856249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59603892 PAW double counting = 61634.00916164 -60012.71568001 entropy T*S EENTRO = 0.00055832 eigenvalues EBANDS = -2531.84503119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44842127 eV energy without entropy = -417.44897959 energy(sigma->0) = -417.44860738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.9079456E-01 (-0.4418429E-03) number of electron 674.0000011 magnetization -0.3303272 augmentation part 200.2175180 magnetization -0.1032324 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073209 electrons x Angstroem Tr[quadrupol] -14252.204788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -3.855146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38905E-01 rms(broyden)= 0.38904E-01 rms(prec ) = 0.40683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 24.0092 5.5526 2.5987 2.5987 2.1480 2.1480 1.7157 1.7157 1.4367 1.0727 1.0727 0.9804 0.9804 0.7960 0.7960 0.6513 0.6513 0.5635 0.5635 0.6179 0.5780 0.5780 0.4420 0.1152 0.3790 0.3420 0.3239 0.3239 0.3037 0.3037 0.2943 0.2116 0.2545 0.2545 0.2497 0.2433 0.1939 0.1878 0.1442 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79708040 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406892.36128024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51732238 PAW double counting = 61630.96706580 -60009.66292734 entropy T*S EENTRO = 0.00023411 eigenvalues EBANDS = -2534.88639778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53921583 eV energy without entropy = -417.53944994 energy(sigma->0) = -417.53929387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.1004915E+00 (-0.3345523E-03) number of electron 674.0000011 magnetization -0.3066755 augmentation part 200.2158494 magnetization -0.1423877 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.088807 electrons x Angstroem Tr[quadrupol] -14252.153421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -4.146599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33670E-01 rms(broyden)= 0.33669E-01 rms(prec ) = 0.38504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 24.1792 7.3021 2.6700 2.6700 2.1464 2.1464 1.7815 1.7815 1.4846 1.1746 1.1746 1.0116 1.0116 0.8006 0.8006 0.6714 0.6714 0.5634 0.5634 0.6617 0.5959 0.5402 0.5402 0.4131 0.1152 0.3640 0.3240 0.3240 0.3303 0.3021 0.3021 0.2753 0.2116 0.2551 0.2526 0.2476 0.2431 0.1939 0.1442 0.1878 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50555389 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406890.95511554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43639093 PAW double counting = 61627.72028316 -60006.38692010 entropy T*S EENTRO = 0.00025325 eigenvalues EBANDS = -2536.04983980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63970737 eV energy without entropy = -417.63996062 energy(sigma->0) = -417.63979179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.1138345E+00 (-0.3023022E-03) number of electron 674.0000011 magnetization -0.3644259 augmentation part 200.2172510 magnetization -0.2358261 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.098706 electrons x Angstroem Tr[quadrupol] -14252.087809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -4.314336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26782E-01 rms(broyden)= 0.26782E-01 rms(prec ) = 0.30366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 24.3778 9.1371 2.8373 2.8373 2.1457 2.1457 2.2382 1.4348 1.4348 1.2704 1.2704 1.0388 1.0388 0.7940 0.7940 0.7320 0.7320 0.5628 0.5628 0.6041 0.6041 0.5749 0.5749 0.4181 0.1152 0.3927 0.3489 0.3238 0.3238 0.3075 0.3052 0.3052 0.2116 0.2660 0.2550 0.2499 0.2499 0.2419 0.1442 0.1939 0.1878 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33776180 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.08318399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32457106 PAW double counting = 61630.96592316 -60009.67972740 entropy T*S EENTRO = 0.00008292 eigenvalues EBANDS = -2537.70865626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75354187 eV energy without entropy = -417.75362479 energy(sigma->0) = -417.75356951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.9646567E-01 (-0.2383957E-03) number of electron 674.0000011 magnetization -0.3056317 augmentation part 200.2212799 magnetization -0.1896733 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.106584 electrons x Angstroem Tr[quadrupol] -14252.046875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -4.022646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21602E-01 rms(broyden)= 0.21602E-01 rms(prec ) = 0.22771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 24.3366 9.9631 2.9188 2.9188 2.3063 2.1456 2.1456 1.4184 1.4184 1.2986 1.2986 1.0810 1.0810 0.7963 0.7963 0.8036 0.8036 0.5631 0.5631 0.5932 0.5932 0.6104 0.5234 0.5234 0.4495 0.1152 0.3686 0.3386 0.3243 0.3243 0.3076 0.3019 0.3019 0.2116 0.2618 0.2550 0.2509 0.2470 0.2424 0.1939 0.1878 0.1442 0.1603 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62940454 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406886.94463359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22183886 PAW double counting = 61634.49437304 -60013.26741586 entropy T*S EENTRO = -0.00002136 eigenvalues EBANDS = -2540.07324000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85000754 eV energy without entropy = -417.84998617 energy(sigma->0) = -417.85000042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.1418813E-01 (-0.3329135E-04) number of electron 674.0000011 magnetization -0.2291032 augmentation part 200.2210607 magnetization -0.1347494 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.109718 electrons x Angstroem Tr[quadrupol] -14252.066663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction -3.813585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16780E-01 rms(broyden)= 0.16780E-01 rms(prec ) = 0.17345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 24.1403 9.8165 2.2453 2.2453 2.6706 2.1664 2.1664 1.2490 1.2490 1.1588 1.1588 0.8911 0.8911 0.7211 0.5441 0.5441 0.5923 0.5923 0.5569 0.4510 0.4510 0.1357 0.3942 0.2480 0.2480 0.3630 0.3536 0.1610 0.1640 0.1876 0.1940 0.3068 0.3068 0.2965 0.2109 0.2371 0.2603 0.2533 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83844582 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406887.24373319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21217414 PAW double counting = 61633.50191587 -60012.26630784 entropy T*S EENTRO = -0.00003077 eigenvalues EBANDS = -2539.99634653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86419567 eV energy without entropy = -417.86416490 energy(sigma->0) = -417.86418541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.1636679E-02 (-0.1958816E-04) number of electron 674.0000011 magnetization -0.1628583 augmentation part 200.2193932 magnetization -0.0928139 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.111100 electrons x Angstroem Tr[quadrupol] -14252.119939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -3.530130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11923E-01 rms(broyden)= 0.11922E-01 rms(prec ) = 0.12205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 24.0708 10.5553 2.7437 2.2168 2.2168 2.2036 2.2036 1.2575 1.2575 1.2704 1.2704 0.8745 0.8745 0.5488 0.5488 0.6733 0.6035 0.6035 0.6010 0.5373 0.5373 0.4309 0.1308 0.3721 0.3721 0.2494 0.2494 0.1618 0.1639 0.3180 0.3158 0.1876 0.1939 0.2120 0.2982 0.2708 0.2355 0.2599 0.2476 0.2530 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12189168 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406888.68753247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22453905 PAW double counting = 61628.76095778 -60007.47688465 entropy T*S EENTRO = 0.00000357 eigenvalues EBANDS = -2538.89849415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86583235 eV energy without entropy = -417.86583592 energy(sigma->0) = -417.86583354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) :-0.5579009E-02 (-0.1083883E-04) number of electron 674.0000011 magnetization -0.1512997 augmentation part 200.2180239 magnetization -0.0995698 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.115379 electrons x Angstroem Tr[quadrupol] -14252.152827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -2.977606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89819E-02 rms(broyden)= 0.89818E-02 rms(prec ) = 0.97833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 24.1784 11.0019 2.9793 2.2040 2.2040 2.2966 2.2966 1.3899 1.3899 1.2499 1.2499 0.8893 0.8893 0.7321 0.7321 0.5666 0.5666 0.5746 0.5746 0.5803 0.4876 0.4876 0.4128 0.1310 0.3846 0.3670 0.1614 0.1642 0.1856 0.1866 0.1937 0.2674 0.2674 0.3178 0.2158 0.3052 0.3007 0.2415 0.2445 0.2537 0.2567 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67438763 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406888.97761868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22071548 PAW double counting = 61628.67531707 -60007.38103146 entropy T*S EENTRO = -0.00007004 eigenvalues EBANDS = -2539.17279820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87141136 eV energy without entropy = -417.87134132 energy(sigma->0) = -417.87138801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8691 total energy-change (2. order) :-0.2587830E-02 (-0.6870303E-05) number of electron 674.0000011 magnetization -0.1280573 augmentation part 200.2183019 magnetization -0.0812374 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117286 electrons x Angstroem Tr[quadrupol] -14252.184328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -2.326933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68021E-02 rms(broyden)= 0.68021E-02 rms(prec ) = 0.72097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 24.1643 11.2039 3.1311 2.2007 2.2007 2.3369 2.3369 1.4215 1.4215 1.2506 1.2506 0.8910 0.8910 0.7956 0.7525 0.5559 0.5559 0.6384 0.5965 0.5965 0.5009 0.4563 0.4563 0.4002 0.1296 0.3753 0.2752 0.2752 0.1618 0.1641 0.1866 0.1866 0.1937 0.2136 0.3448 0.3136 0.3098 0.2968 0.2410 0.2458 0.2576 0.2536 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32504811 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.01535308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21680107 PAW double counting = 61627.59882298 -60006.29515730 entropy T*S EENTRO = -0.00009016 eigenvalues EBANDS = -2539.79375763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87399919 eV energy without entropy = -417.87390902 energy(sigma->0) = -417.87396913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7605 total energy-change (2. order) :-0.9501485E-03 (-0.2302804E-05) number of electron 674.0000011 magnetization -0.0843153 augmentation part 200.2185305 magnetization -0.0443838 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.117896 electrons x Angstroem Tr[quadrupol] -14252.202682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -1.987275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51387E-02 rms(broyden)= 0.51386E-02 rms(prec ) = 0.52030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 23.9306 11.3727 3.1861 2.1670 2.1670 2.3422 2.3422 1.7335 1.2484 1.2484 1.2984 0.8817 0.8817 1.0029 0.7715 0.5558 0.5558 0.6522 0.5832 0.5832 0.5965 0.5417 0.5417 0.4287 0.1164 0.3677 0.3677 0.3292 0.1626 0.1639 0.1801 0.1881 0.1939 0.2113 0.3143 0.2967 0.2967 0.2740 0.2740 0.2401 0.2458 0.2541 0.2541 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66470113 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.13615265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21565137 PAW double counting = 61627.31586053 -60006.00917764 entropy T*S EENTRO = -0.00009381 eigenvalues EBANDS = -2540.01542510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87494934 eV energy without entropy = -417.87485553 energy(sigma->0) = -417.87491807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7048 total energy-change (2. order) :-0.4566349E-03 (-0.1807474E-05) number of electron 674.0000011 magnetization -0.0566528 augmentation part 200.2183488 magnetization -0.0284513 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.119327 electrons x Angstroem Tr[quadrupol] -14252.387723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 1.548868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34915E-02 rms(broyden)= 0.34914E-02 rms(prec ) = 0.36672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 18.0875 11.1892 3.0074 2.3238 2.3238 2.3560 1.9798 1.2529 1.1039 1.1039 0.7104 0.7104 0.7489 0.7489 0.7291 0.6250 0.6250 0.5335 0.5335 0.4222 0.4222 0.4237 0.4237 0.1231 0.1631 0.1631 0.1637 0.1936 0.1878 0.3540 0.3196 0.3196 0.3082 0.2964 0.2411 0.2441 0.2512 0.2512 0.2618 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20083432 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.34954590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21585547 PAW double counting = 61627.45955333 -60006.15069152 entropy T*S EENTRO = -0.00012398 eigenvalues EBANDS = -2543.34097454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87540597 eV energy without entropy = -417.87528199 energy(sigma->0) = -417.87536465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6738 total energy-change (2. order) :-0.2586121E-03 (-0.9843436E-06) number of electron 674.0000011 magnetization -0.0435405 augmentation part 200.2183960 magnetization -0.0231551 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.119559 electrons x Angstroem Tr[quadrupol] -14252.460258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction 2.978755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23035E-02 rms(broyden)= 0.23033E-02 rms(prec ) = 0.23837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 17.9949 11.1979 3.1424 2.3833 2.3833 2.3750 1.7749 1.7749 1.1234 1.1234 0.7260 0.7260 0.8090 0.8090 0.7601 0.7601 0.5733 0.5389 0.5389 0.4317 0.4317 0.4248 0.4248 0.1263 0.1599 0.1599 0.1637 0.1935 0.1877 0.3576 0.3365 0.3147 0.3046 0.3046 0.2965 0.2378 0.2622 0.2574 0.2446 0.2488 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63071988 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.46595178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21559625 PAW double counting = 61627.43589777 -60006.12557678 entropy T*S EENTRO = -0.00013504 eigenvalues EBANDS = -2544.65590173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87566458 eV energy without entropy = -417.87552955 energy(sigma->0) = -417.87561957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6485 total energy-change (2. order) :-0.4569796E-04 (-0.4697806E-06) number of electron 674.0000011 magnetization -0.0349937 augmentation part 200.2185793 magnetization -0.0191981 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.119822 electrons x Angstroem Tr[quadrupol] -14252.459304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 2.985304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18425E-02 rms(broyden)= 0.18424E-02 rms(prec ) = 0.19261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 17.8966 11.2490 3.8889 2.3883 2.3883 2.4627 1.8894 1.8894 1.1155 1.1155 1.0082 0.7361 0.7361 0.8548 0.7514 0.7514 0.5372 0.5372 0.5811 0.4429 0.4429 0.4626 0.4213 0.1259 0.3870 0.1600 0.1600 0.1637 0.3520 0.1935 0.1877 0.3166 0.3077 0.3077 0.2963 0.2276 0.2401 0.2446 0.2512 0.2512 0.2665 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63726713 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.51230502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21522243 PAW double counting = 61627.40769841 -60006.09775113 entropy T*S EENTRO = -0.00012839 eigenvalues EBANDS = -2544.61540054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87571028 eV energy without entropy = -417.87558189 energy(sigma->0) = -417.87566748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6745 total energy-change (2. order) :-0.2319113E-03 (-0.6019918E-06) number of electron 674.0000011 magnetization -0.0203522 augmentation part 200.2185905 magnetization -0.0083638 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.120320 electrons x Angstroem Tr[quadrupol] -14252.438392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 2.638728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16738E-02 rms(broyden)= 0.16737E-02 rms(prec ) = 0.17859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 17.6959 11.2625 3.9437 2.4156 2.4156 2.4605 1.9979 1.9979 1.1422 1.1422 1.1801 0.7389 0.7389 0.7692 0.7692 0.7326 0.7326 0.5380 0.5380 0.5399 0.5399 0.4151 0.4151 0.4005 0.3784 0.1263 0.3374 0.3093 0.3093 0.1598 0.1598 0.1638 0.1879 0.1936 0.1936 0.3064 0.2969 0.2643 0.2620 0.2407 0.2440 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29068732 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.54670546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21457538 PAW double counting = 61627.27251214 -60005.96171065 entropy T*S EENTRO = -0.00014819 eigenvalues EBANDS = -2544.23483957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87594219 eV energy without entropy = -417.87579401 energy(sigma->0) = -417.87589280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6289 total energy-change (2. order) :-0.1323986E-03 (-0.3082975E-06) number of electron 674.0000011 magnetization -0.0187812 augmentation part 200.2184820 magnetization -0.0107320 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.120894 electrons x Angstroem Tr[quadrupol] -14252.437261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 2.651321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11311E-02 rms(broyden)= 0.11309E-02 rms(prec ) = 0.12753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 17.7115 11.2540 4.0738 2.4148 2.4148 2.5098 1.9947 1.9947 1.6387 1.1609 1.1609 0.7378 0.7378 0.7826 0.7826 0.7773 0.7773 0.5337 0.5337 0.5552 0.5552 0.4373 0.4373 0.4240 0.4240 0.1258 0.3694 0.1597 0.1597 0.1637 0.1879 0.1879 0.1936 0.3337 0.3016 0.3016 0.3073 0.2964 0.2625 0.2608 0.2399 0.2513 0.2442 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30327625 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.59627329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21475778 PAW double counting = 61627.50507384 -60006.19494124 entropy T*S EENTRO = -0.00014180 eigenvalues EBANDS = -2544.19751298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87607459 eV energy without entropy = -417.87593280 energy(sigma->0) = -417.87602733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5969 total energy-change (2. order) :-0.3184336E-03 (-0.3730264E-06) number of electron 674.0000011 magnetization -0.0203243 augmentation part 200.2183766 magnetization -0.0129364 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124188 electrons x Angstroem Tr[quadrupol] -14252.113918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -3.575458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30386E-02 rms(broyden)= 0.30384E-02 rms(prec ) = 0.43775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 12.1136 4.3843 3.5445 1.9855 1.9855 2.1474 2.1031 2.1031 1.5708 0.9713 0.9713 0.9974 0.7880 0.7880 0.7317 0.6831 0.5539 0.5539 0.5410 0.5410 0.0474 0.4877 0.4184 0.3624 0.3624 0.3744 0.1433 0.1584 0.1639 0.1881 0.1881 0.3212 0.2948 0.2833 0.2599 0.2517 0.2403 0.2446 0.2446 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07647427 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.56249685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21428982 PAW double counting = 61627.54477723 -60006.23392885 entropy T*S EENTRO = -0.00015000 eigenvalues EBANDS = -2538.00504547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87639303 eV energy without entropy = -417.87624302 energy(sigma->0) = -417.87634302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4286 total energy-change (2. order) :-0.8430790E-05 (-0.1165982E-06) number of electron 674.0000011 magnetization -0.0203243 augmentation part 200.2183766 magnetization -0.0129364 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.125853 electrons x Angstroem Tr[quadrupol] -14251.962201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -6.627394 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02452614 Ewald energy TEWEN = 356981.13905353 -Hartree energ DENC = -406889.56371527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21419248 PAW double counting = 61627.51801381 -60006.20742616 entropy T*S EENTRO = -0.00015151 eigenvalues EBANDS = -2534.95152779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87640146 eV energy without entropy = -417.87624994 energy(sigma->0) = -417.87635095 -------------------------------------------------------------------------------------------------------- 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 -73.8326 2 -73.8341 3 -73.8332 4 -73.8351 5 -73.8211 6 -73.8082 7 -73.8184 8 -73.8238 9 -73.8402 10 -73.8271 11 -73.8424 12 -73.8115 13 -73.8341 14 -73.8379 15 -73.8426 16 -73.8309 17 -74.3611 18 -74.3631 19 -74.3466 20 -74.3357 21 -74.3638 22 -74.3577 23 -74.3430 24 -74.3601 25 -74.3285 26 -74.3535 27 -74.3520 28 -74.3564 29 -74.3657 30 -74.3629 31 -74.3588 32 -74.3240 33 -74.3593 34 -74.3487 35 -74.3636 36 -74.3661 37 -74.3609 38 -74.3561 39 -74.3572 40 -74.3636 41 -74.3379 42 -74.3476 43 -74.3463 44 -74.3360 45 -74.3317 46 -74.3532 47 -74.3844 48 -74.3518 49 -73.8447 50 -73.8594 51 -73.8530 52 -73.8701 53 -74.2336 54 -73.8293 55 -73.8467 56 -73.8645 57 -73.8692 58 -73.8509 59 -73.8568 60 -73.8487 61 -73.8683 62 -73.8351 63 -73.8258 64 -73.8688 65 -40.1619 66 -39.9203 67 -39.5532 68 -40.7470 69 -76.9864 70 -77.2242 71 -76.9455 72 -75.9308 73 -95.1307 E-fermi : -0.1867 XC(G=0): -5.0842 alpha+bet : -5.3936 Fermi energy: -0.1867415172 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5920 1.00000 2 -21.6070 1.00000 3 -21.1349 1.00000 4 -20.5709 1.00000 5 -12.6751 1.00000 6 -9.7980 1.00000 7 -9.7784 1.00000 8 -9.4751 1.00000 9 -8.4396 1.00000 10 -7.9695 1.00000 11 -7.9496 1.00000 12 -7.9488 1.00000 13 -7.9450 1.00000 14 -7.9408 1.00000 15 -7.9369 1.00000 16 -7.7232 1.00000 17 -7.3135 1.00000 18 -7.2595 1.00000 19 -7.1949 1.00000 20 -7.0253 1.00000 21 -7.0153 1.00000 22 -7.0120 1.00000 23 -6.9544 1.00000 24 -6.8748 1.00000 25 -6.8725 1.00000 26 -6.8705 1.00000 27 -6.8608 1.00000 28 -6.8559 1.00000 29 -6.8554 1.00000 30 -6.8495 1.00000 31 -6.8453 1.00000 32 -6.6276 1.00000 33 -6.4111 1.00000 34 -6.4070 1.00000 35 -6.3930 1.00000 36 -6.1215 1.00000 37 -6.1186 1.00000 38 -6.1116 1.00000 39 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393 3.5111 0.00000 394 3.5213 0.00000 395 3.5409 0.00000 396 3.6157 0.00000 397 3.8816 0.00000 398 4.3111 0.00000 399 4.3865 0.00000 400 4.4905 0.00000 401 4.5219 0.00000 402 4.5398 0.00000 403 4.5935 0.00000 404 4.7850 0.00000 405 4.8319 0.00000 406 5.2266 0.00000 407 5.3265 0.00000 408 5.3388 0.00000 409 5.3626 0.00000 410 5.3932 0.00000 411 5.4205 0.00000 412 5.4445 0.00000 413 5.5505 0.00000 414 5.7121 0.00000 415 5.7998 0.00000 416 5.8139 0.00000 417 5.8508 0.00000 418 5.8878 0.00000 419 5.9346 0.00000 420 5.9426 0.00000 421 6.0523 0.00000 422 6.2445 0.00000 423 6.3438 0.00000 424 6.3790 0.00000 425 6.3988 0.00000 426 6.4092 0.00000 427 6.4396 0.00000 428 6.4609 0.00000 429 6.4806 0.00000 430 6.6322 0.00000 431 6.7093 0.00000 432 6.7261 0.00000 433 6.7833 0.00000 434 6.7929 0.00000 435 6.8203 0.00000 436 6.8407 0.00000 437 6.9939 0.00000 438 7.1458 0.00000 439 7.1642 0.00000 440 7.1962 0.00000 441 7.2407 0.00000 442 7.2686 0.00000 443 7.3217 0.00000 444 7.3248 0.00000 445 7.3740 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0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.83629 E6 (eV) : -20.0161 E8 (eV) : -17.8202 % 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 392419.20902392244.09511************ -229.04074 -156.51937 130.29852 Hartree402738.48374402558.37370************ -194.45935 -134.22394 97.38136 E(xc) -2991.63961 -2991.45464 -3009.82935 -0.12041 -0.16844 0.09246 Local ************************813932.03464 422.28942 294.18872 -222.84533 n-local 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-.179E+02 0.278E-03 0.898E-04 0.445E-01 ----------------------------------------------------------------------------------------------- -.358E+02 -.153E+02 0.360E+02 -.142E-12 -.263E-12 0.227E-12 0.358E+02 0.153E+02 -.256E+02 0.781E-03 -.301E-02 -.105E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96013 6.34599 0.05062 -0.001445 0.001194 0.000736 9.57550 8.74823 0.05002 0.000019 0.003611 -0.003822 8.19023 6.34677 0.05811 -0.001597 0.004997 0.023108 6.80360 8.74764 0.05833 -0.002136 -0.001474 0.026428 12.34511 3.94537 0.05035 -0.001514 0.002180 -0.009533 10.96094 1.54742 0.04997 0.001184 0.000025 0.006738 9.57657 3.94593 0.05226 -0.001869 0.004714 0.009915 2.64476 1.54669 0.04643 0.001917 0.003401 -0.014366 15.11889 8.74784 0.05884 0.005751 0.000410 0.028471 13.73114 6.34708 0.05489 0.002832 0.007277 0.003208 12.34539 8.74729 0.05474 0.000780 0.004111 0.006224 5.41808 6.34668 0.05549 0.003012 0.004169 0.031614 8.19016 1.54639 0.05180 -0.000443 0.003173 0.007508 6.80453 3.94613 0.05907 0.003493 0.005913 0.019567 5.41694 1.54540 0.05524 0.002783 0.001743 0.003026 4.03110 3.94478 0.05519 0.005063 0.004221 -0.002110 12.34613 7.14481 2.34931 -0.002593 -0.002726 -0.036397 10.95941 4.74312 2.35020 -0.011436 -0.004187 -0.026820 9.57268 7.14820 2.34911 -0.000506 -0.001679 -0.024812 13.73475 4.74506 2.34574 -0.015262 -0.003163 -0.053530 10.95968 9.54471 2.35212 -0.001414 -0.006430 -0.028587 4.03328 2.34429 2.34942 -0.011451 -0.010515 -0.050363 8.18985 9.54562 2.34505 0.000378 -0.007183 -0.025055 12.34664 2.34168 2.34622 -0.019754 -0.016943 -0.044724 8.18304 4.74813 2.35886 0.011679 -0.000165 -0.018266 6.79763 7.14074 2.36520 0.002706 0.007491 0.010697 5.41674 4.74609 2.35981 0.002932 -0.002003 -0.039235 15.12215 7.14153 2.35981 -0.001764 0.006473 -0.009390 9.57421 2.34367 2.35016 0.007073 -0.013549 -0.029986 13.73069 9.54300 2.35066 -0.000212 0.000236 -0.021027 6.80018 2.34456 2.35265 0.014977 -0.011064 -0.034875 16.50440 9.53496 2.35937 0.001251 -0.007598 -0.007312 5.42079 3.13721 4.61014 0.001620 -0.022757 -0.045922 4.02705 5.53622 4.60871 -0.007820 -0.017321 -0.014828 2.63687 3.13626 4.59465 -0.037684 -0.019705 -0.058574 12.34020 5.53293 4.59788 -0.017401 -0.008412 -0.034560 6.80593 0.74070 4.60595 0.005033 -0.002810 -0.012807 10.95748 7.93509 4.60483 0.002321 -0.002180 -0.018573 4.02776 0.73799 4.60294 -0.005277 -0.003269 -0.017706 13.72985 7.94230 4.60565 -0.006981 0.001365 -0.013483 9.57114 5.53325 4.60954 -0.009470 0.003190 -0.007227 8.19249 3.14150 4.60891 0.012200 -0.006918 -0.019872 6.79546 5.54178 4.63479 -0.003107 -0.028750 -0.003768 10.95531 3.13739 4.61203 -0.010886 -0.013416 -0.014656 8.18831 7.93910 4.60861 -0.000883 -0.001997 -0.001186 1.25359 0.73662 4.60135 -0.008804 -0.024769 -0.007192 5.41660 7.91774 4.64817 -0.009642 0.001458 0.017762 9.57594 0.73942 4.60202 0.008934 -0.015947 -0.005849 6.81252 3.90460 6.90607 -0.003649 -0.040720 0.024391 5.41515 1.52130 6.90137 -0.005992 -0.031439 0.027919 4.00961 3.89419 6.86838 -0.031938 -0.030480 -0.016321 8.18521 1.52806 6.91239 0.009428 -0.015166 0.025316 5.39742 6.30407 6.94065 0.025596 -0.006276 -0.007125 15.10478 8.74642 6.89765 -0.011200 -0.008208 0.052669 13.69903 6.33294 6.87554 -0.022207 -0.013853 0.002391 12.33759 8.73444 6.89988 -0.006093 -0.002937 0.025881 2.64015 1.52437 6.89989 -0.021850 -0.027234 0.019975 12.33581 3.92559 6.90247 -0.017806 -0.006091 0.028589 10.95664 1.53042 6.90419 -0.005966 -0.004169 0.040296 9.57244 3.92533 6.93251 0.001352 -0.001767 0.041078 9.57030 8.72731 6.89993 -0.008972 -0.008638 0.028674 8.19912 6.32582 6.91598 0.001647 0.002072 0.007268 6.80890 8.73822 6.90401 -0.002302 -0.008617 0.052789 10.95337 6.32724 6.90354 -0.020904 -0.000592 0.032183 8.79204 3.22280 9.23574 -0.065961 -0.056412 -0.102613 8.33415 5.61234 9.05486 0.058377 0.235982 0.065735 5.62033 5.12968 9.42741 0.016494 0.084579 0.121661 5.41504 6.70623 9.49566 0.005494 0.036613 0.189501 8.36927 5.74139 10.06679 -0.145626 -0.208445 -0.054676 5.05703 5.89963 9.07882 0.087747 0.294708 0.082979 8.80354 3.26425 10.23669 0.337143 -0.007891 0.115620 6.48729 4.08075 10.30030 0.107196 0.321209 -0.042297 7.84294 4.40964 10.82582 -0.186593 -0.310648 -0.200471 ----------------------------------------------------------------------------------- total drift: 0.000367 -0.000438 -0.009437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7126946237 eV energy without entropy= -455.7125431087 energy(sigma->0) = -455.71264412 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.790 2 0.375 0.214 7.201 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.213 7.203 7.791 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.214 7.201 7.790 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.376 0.212 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.213 7.201 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.214 7.202 7.790 17 0.366 0.273 7.196 7.835 18 0.365 0.273 7.195 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.196 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.195 7.833 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.194 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.835 32 0.364 0.271 7.200 7.836 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.200 7.842 35 0.366 0.275 7.199 7.840 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.199 7.837 39 0.365 0.273 7.199 7.836 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.365 0.273 7.199 7.838 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.201 7.839 45 0.365 0.272 7.202 7.840 46 0.366 0.273 7.199 7.837 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.199 7.838 49 0.373 0.216 7.217 7.806 50 0.376 0.216 7.203 7.795 51 0.376 0.215 7.216 7.807 52 0.377 0.218 7.203 7.798 53 0.358 0.245 7.166 7.769 54 0.375 0.213 7.211 7.799 55 0.374 0.213 7.213 7.800 56 0.377 0.216 7.202 7.795 57 0.376 0.217 7.202 7.794 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.202 7.794 60 0.379 0.221 7.209 7.808 61 0.376 0.216 7.201 7.794 62 0.380 0.221 7.218 7.819 63 0.374 0.213 7.210 7.797 64 0.376 0.217 7.202 7.795 65 1.124 0.624 0.330 2.078 66 1.115 0.630 0.317 2.062 67 1.113 0.708 0.331 2.152 68 1.172 0.624 0.351 2.147 69 0.151 0.631 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.150 0.635 0.000 0.785 72 0.152 0.629 0.000 0.782 73 0.517 0.673 0.099 1.289 -------------------------------------------------- tot 29.33 21.43 462.27 513.04 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 -0.001 -0.001 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 -0.02 -0.02 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): 5717.492 User time (sec): 4544.022 System time (sec): 1173.469 Elapsed time (sec): 5721.362 Maximum memory used (kb): 217128. Average memory used (kb): N/A Minor page faults: 221086 Major page faults: 0 Voluntary context switches: 3139