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 11:29:54 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 2 2.77 7 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 24 2.80 20 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 2.81 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 2.80 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 16 2.77 12 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 14 2.77 3 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 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.81 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 2.81 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 24 2.77 17 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 2.76 23 2.77 21 2.77 17 2.77 25 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 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78 18 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77 17 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 2.81 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 2.77 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 47 2.78 23 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 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.81 16 2.81 12 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.741 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 2.78 28 2.78 9 2.80 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 2.78 14 2.80 15 2.80 13 2.81 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 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77 39 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 2.76 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 2.76 36 2.77 44 2.77 46 2.77 39 2.77 34 2.77 33 2.78 58 2.80 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 2.80 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.79 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 2.80 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 18 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78 19 2.78 64 2.79 62 2.80 60 2.82 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 26 2.78 27 2.78 41 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 29 2.77 41 2.77 48 2.77 36 2.77 35 2.77 46 2.77 18 2.77 24 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.78 41 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 48 2.77 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 2.77 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 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 42 2.79 53 2.79 62 2.79 33 2.79 43 2.80 51 2.80 50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80 33 2.80 51 0.159 0.406 0.236- 57 2.74 50 2.76 35 2.76 58 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 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.657 0.239- 68 2.58 67 2.75 51 2.78 55 2.79 49 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 2.77 40 2.79 63 2.79 55 2.79 48 2.79 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 61 2.77 54 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 2.77 58 2.77 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 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.52 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 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 2.27 64 2.75 60 2.76 61 2.77 63 2.79 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 2.79 54 2.79 45 2.79 46 2.80 53 2.81 64 0.659 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 36 2.80 38 2.80 65 0.625 0.336 0.318- 71 1.02 66 2.43 60 2.52 66 0.460 0.584 0.312- 69 1.00 62 2.27 65 2.43 67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.75 68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58 69 0.456 0.599 0.346- 66 1.00 70 0.149 0.614 0.313- 68 0.97 67 1.01 71 0.623 0.340 0.353- 65 1.02 72 0.374 0.424 0.355- 73 0.477 0.459 0.372- 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) 0.658095470 0.660926850 0.001735240 0.408109390 0.911114600 0.001719300 0.408222890 0.661003520 0.001979080 0.158124790 0.911066420 0.001983890 0.908026950 0.410900670 0.001731970 0.908047190 0.161160990 0.001708290 0.658293670 0.410952750 0.001785330 0.157995690 0.161076330 0.001601490 0.908107870 0.911084060 0.001999480 0.907971550 0.661028500 0.001881340 0.657992930 0.911015510 0.001874140 0.158179550 0.660995780 0.001882580 0.658194680 0.161044760 0.001771020 0.408245210 0.410970910 0.002012570 0.408101320 0.160944930 0.001893540 0.158152780 0.410833470 0.001893910 0.741506180 0.744134410 0.080901670 0.741515400 0.493996890 0.080923640 0.491170130 0.744489330 0.080887360 0.991753970 0.494203080 0.080792420 0.491471380 0.994091630 0.080993520 0.241715290 0.244176350 0.080916100 0.241592210 0.994192880 0.080744350 0.991695460 0.243912950 0.080799030 0.490785130 0.494511940 0.081220130 0.241262710 0.743676630 0.081420170 0.241396780 0.494306440 0.081270180 0.992081740 0.743759420 0.081248190 0.741473740 0.244118650 0.080927170 0.741500920 0.993894340 0.080937120 0.491206760 0.244206790 0.081016240 0.992091440 0.993073200 0.081226990 0.325523560 0.326783650 0.158719610 0.074911320 0.576619160 0.158640160 0.074560750 0.326681160 0.158195050 0.824933560 0.576265810 0.158290200 0.575279930 0.077143370 0.158549550 0.575091840 0.826439390 0.158516020 0.324857290 0.076862060 0.158449930 0.824798470 0.827177820 0.158542500 0.575170970 0.576262920 0.158668720 0.575308240 0.327193290 0.158659800 0.324292520 0.577234810 0.159534130 0.824740210 0.326787350 0.158764980 0.325112900 0.826869240 0.158630810 0.074695320 0.076766260 0.158388970 0.076263520 0.824612280 0.159984240 0.825163420 0.077043270 0.158411590 0.411082790 0.406737820 0.237689790 0.409167980 0.158515290 0.237528070 0.158892370 0.405631450 0.236421170 0.658661060 0.159172480 0.237906050 0.158473760 0.656551240 0.238941190 0.906931390 0.910952080 0.237382340 0.905833450 0.659597030 0.236656630 0.657966550 0.909684550 0.237479020 0.158752950 0.158822340 0.237482780 0.908241110 0.408855500 0.237564870 0.908549840 0.159398060 0.237618180 0.658983580 0.408837650 0.238571790 0.408731750 0.908967130 0.237478530 0.410143110 0.658766430 0.238099030 0.159077210 0.910105010 0.237603130 0.658503370 0.658975700 0.237600650 0.625275020 0.335769410 0.317555770 0.459520490 0.584250080 0.312170200 0.239628450 0.534379080 0.324380500 0.139316510 0.698049050 0.326628800 0.456129370 0.598620330 0.346079960 0.149208630 0.614380310 0.312546840 0.623236640 0.340117950 0.352763020 0.373961130 0.424305030 0.354720920 0.477110650 0.459271560 0.372288450 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) 0.65809547 0.66092685 0.00173524 0.40810939 0.91111460 0.00171930 0.40822289 0.66100352 0.00197908 0.15812479 0.91106642 0.00198389 0.90802695 0.41090067 0.00173197 0.90804719 0.16116099 0.00170829 0.65829367 0.41095275 0.00178533 0.15799569 0.16107633 0.00160149 0.90810787 0.91108406 0.00199948 0.90797155 0.66102850 0.00188134 0.65799293 0.91101551 0.00187414 0.15817955 0.66099578 0.00188258 0.65819468 0.16104476 0.00177102 0.40824521 0.41097091 0.00201257 0.40810132 0.16094493 0.00189354 0.15815278 0.41083347 0.00189391 0.74150618 0.74413441 0.08090167 0.74151540 0.49399689 0.08092364 0.49117013 0.74448933 0.08088736 0.99175397 0.49420308 0.08079242 0.49147138 0.99409163 0.08099352 0.24171529 0.24417635 0.08091610 0.24159221 0.99419288 0.08074435 0.99169546 0.24391295 0.08079903 0.49078513 0.49451194 0.08122013 0.24126271 0.74367663 0.08142017 0.24139678 0.49430644 0.08127018 0.99208174 0.74375942 0.08124819 0.74147374 0.24411865 0.08092717 0.74150092 0.99389434 0.08093712 0.49120676 0.24420679 0.08101624 0.99209144 0.99307320 0.08122699 0.32552356 0.32678365 0.15871961 0.07491132 0.57661916 0.15864016 0.07456075 0.32668116 0.15819505 0.82493356 0.57626581 0.15829020 0.57527993 0.07714337 0.15854955 0.57509184 0.82643939 0.15851602 0.32485729 0.07686206 0.15844993 0.82479847 0.82717782 0.15854250 0.57517097 0.57626292 0.15866872 0.57530824 0.32719329 0.15865980 0.32429252 0.57723481 0.15953413 0.82474021 0.32678735 0.15876498 0.32511290 0.82686924 0.15863081 0.07469532 0.07676626 0.15838897 0.07626352 0.82461228 0.15998424 0.82516342 0.07704327 0.15841159 0.41108279 0.40673782 0.23768979 0.40916798 0.15851529 0.23752807 0.15889237 0.40563145 0.23642117 0.65866106 0.15917248 0.23790605 0.15847376 0.65655124 0.23894119 0.90693139 0.91095208 0.23738234 0.90583345 0.65959703 0.23665663 0.65796655 0.90968455 0.23747902 0.15875295 0.15882234 0.23748278 0.90824111 0.40885550 0.23756487 0.90854984 0.15939806 0.23761818 0.65898358 0.40883765 0.23857179 0.40873175 0.90896713 0.23747853 0.41014311 0.65876643 0.23809903 0.15907721 0.91010501 0.23760313 0.65850337 0.65897570 0.23760065 0.62527502 0.33576941 0.31755577 0.45952049 0.58425008 0.31217020 0.23962845 0.53437908 0.32438050 0.13931651 0.69804905 0.32662880 0.45612937 0.59862033 0.34607996 0.14920863 0.61438031 0.31254684 0.62323664 0.34011795 0.35276302 0.37396113 0.42430503 0.35472092 0.47711065 0.45927156 0.37228845 position of ions in cartesian coordinates (Angst): 10.96005163 6.34591291 0.05041291 9.57538431 8.74809959 0.04994981 8.19016475 6.34664906 0.05749705 6.80356337 8.74763698 0.05763679 12.34500926 3.94527755 0.05031791 10.96081457 1.54739304 0.04962995 9.57653047 3.94577760 0.05186814 2.64460052 1.54658017 0.04652715 15.11864734 8.74780636 0.05808972 13.73096582 6.34688891 0.05465747 12.34526842 8.74714817 0.05444829 5.41791674 6.34657474 0.05469349 8.19008087 1.54627705 0.05145240 6.80436928 3.94595197 0.05847002 5.41676781 1.54531853 0.05501191 4.03085803 3.94463233 0.05502266 12.34607453 7.14483329 2.35038875 10.95955226 4.74312890 2.35102703 9.57259167 7.14824107 2.34997301 13.73506485 4.74510864 2.34721477 10.95958912 9.54480652 2.35305722 4.03345191 2.34446800 2.35080798 8.18976544 9.54577868 2.34581823 12.34694568 2.34193896 2.34740681 8.18258639 4.74807417 2.35964078 6.79738834 7.14043790 2.36545243 5.41650392 4.74610105 2.36109486 15.12210155 7.14123281 2.36045599 9.57390319 2.34391399 2.35112959 13.73054755 9.54291224 2.35141866 6.79970722 2.34476027 2.35371729 16.50426723 9.53502803 2.35984008 5.42055500 3.13762496 4.61118770 4.02699288 5.53642959 4.60887949 2.63758769 3.13664090 4.59594797 12.34045445 5.53303689 4.59871231 6.80571042 0.74069484 4.60624705 10.95730908 7.93508751 4.60527292 4.02774064 0.73799383 4.60335285 13.72987456 7.94217758 4.60604223 9.57134598 5.53300914 4.60970923 8.19216318 3.14155814 4.60945008 6.79526972 5.54234078 4.63485148 10.95533977 3.13766049 4.61250581 8.18820083 7.93921473 4.60860785 1.25368924 0.73707401 4.60158181 5.41672171 7.91754445 4.64792826 9.57558838 0.73973373 4.60223898 6.81236332 3.90530780 6.90546201 5.41512517 1.52199026 6.90076365 4.01022066 3.89468495 6.86860554 8.18487269 1.52830029 6.91174488 5.39654054 6.30390033 6.94181820 15.10487220 8.74653914 6.89652984 13.69932564 6.33314460 6.87544622 12.33759784 8.73436891 6.89933863 2.64050130 1.52493841 6.89944787 12.33604633 3.92564078 6.90183278 10.95661469 1.53046620 6.90338157 9.57245448 3.92546939 6.93108624 9.57037996 8.72748058 6.89932440 8.19905284 6.32516956 6.91735142 6.80879323 8.73840597 6.90294433 10.95375787 6.32717887 6.90287228 8.79368107 3.22390206 9.22576147 8.33341727 5.60969815 9.06929766 5.61903925 5.13085995 9.42403634 5.41418704 6.70234305 9.48935488 8.37548101 5.74767462 10.05445802 5.06004660 5.89899463 9.08023996 8.79518767 3.26565472 10.24861704 6.49818218 4.07398000 10.30549876 7.83562558 4.40971239 10.81587791 -------------------------------------------------------------------------------------------------------- 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 4534 (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) : 0.4235175E+04 (-0.2539602E+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] -14251.719242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750255 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407490.22165184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59669031 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00311852 eigenvalues EBANDS = 2476.20042765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.17508973 eV energy without entropy = 4235.17820826 energy(sigma->0) = 4235.17612924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4339596E+04 (-0.3936902E+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] -14251.719242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750255 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407490.22165184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59669031 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00426002 eigenvalues EBANDS = -1863.39461271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.42109212 eV energy without entropy = -104.41683211 energy(sigma->0) = -104.41967212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3222197E+03 (-0.3017825E+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] -14251.719242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750255 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407490.22165184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59669031 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00976472 eigenvalues EBANDS = -2185.62838489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.64083957 eV energy without entropy = -426.65060429 energy(sigma->0) = -426.64409447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8531782E+01 (-0.8426032E+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] -14251.719242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750255 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407490.22165184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59669031 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01355637 eigenvalues EBANDS = -2194.16395847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.17262149 eV energy without entropy = -435.18617786 energy(sigma->0) = -435.17714028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2892197E+00 (-0.2881938E+00) number of electron 674.0000010 magnetization 69.7897172 augmentation part 188.6911009 magnetization 54.5872698 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.719242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99900E+01 rms(broyden)= 0.99896E+01 rms(prec ) = 0.10056E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750255 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407490.22165184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59669031 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01393027 eigenvalues EBANDS = -2194.45355208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46184120 eV energy without entropy = -435.47577148 energy(sigma->0) = -435.46648463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5626384E+02 (-0.1137841E+02) number of electron 674.0000010 magnetization 66.4038879 augmentation part 198.5088015 magnetization 48.1190237 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.011108 electrons x Angstroem Tr[quadrupol] -14242.617262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.087773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67803E+01 rms(broyden)= 0.67801E+01 rms(prec ) = 0.69600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 1.0649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56460624 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406761.42332550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.81392209 PAW double counting = 52118.38124241 -50409.68451107 entropy T*S EENTRO = -0.00067253 eigenvalues EBANDS = -2783.94257881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.19800127 eV energy without entropy = -379.19732874 energy(sigma->0) = -379.19777709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9874 total energy-change (2. order) :-0.1148096E+03 (-0.1546912E+02) number of electron 674.0000011 magnetization 63.2825285 augmentation part 194.6416073 magnetization 52.3041873 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.624136 electrons x Angstroem Tr[quadrupol] -14268.922340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011396 eV added-field ion interaction 14.242705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89047E+01 rms(broyden)= 0.89045E+01 rms(prec ) = 0.99132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 1.4309 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88369194 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407603.16652443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.36946769 PAW double counting = 57393.54934059 -55731.52821792 entropy T*S EENTRO = -0.00497247 eigenvalues EBANDS = -2011.20371699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.00761571 eV energy without entropy = -494.00264324 energy(sigma->0) = -494.00595822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9858 total energy-change (2. order) : 0.1064991E+03 (-0.5865789E+01) number of electron 674.0000011 magnetization 61.6351312 augmentation part 201.3561149 magnetization 46.4201782 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.906504 electrons x Angstroem Tr[quadrupol] -14252.492356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024040 eV added-field ion interaction -7.162962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36511E+01 rms(broyden)= 0.36509E+01 rms(prec ) = 0.45812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 1.8612 0.6190 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46538090 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406965.72534513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23526985 PAW double counting = 60637.40225969 -59010.32768400 entropy T*S EENTRO = 0.00000692 eigenvalues EBANDS = -2490.65175773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.50855362 eV energy without entropy = -387.50856054 energy(sigma->0) = -387.50855593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.1539157E+03 (-0.5103362E+01) number of electron 674.0000010 magnetization 59.2029932 augmentation part 196.7791869 magnetization 46.9611330 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 3.315408 electrons x Angstroem Tr[quadrupol] -14256.889868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.321571 eV added-field ion interaction 26.197499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94675E+01 rms(broyden)= 0.94672E+01 rms(prec ) = 0.13141E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 2.2070 0.7520 0.3111 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.52831060 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407021.59022684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.50562558 PAW double counting = 61375.65182081 -59752.51869534 entropy T*S EENTRO = 0.00463162 eigenvalues EBANDS = -2618.09900604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -541.42422374 eV energy without entropy = -541.42885536 energy(sigma->0) = -541.42576761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.1574823E+03 (-0.3360839E+01) number of electron 674.0000011 magnetization 58.0681843 augmentation part 201.3312004 magnetization 42.9913403 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.718949 electrons x Angstroem Tr[quadrupol] -14256.529833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015122 eV added-field ion interaction -9.971096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36982E+01 rms(broyden)= 0.36977E+01 rms(prec ) = 0.40422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 2.2053 0.7433 0.4470 0.2427 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.66616551 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407082.49981906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94775327 PAW double counting = 62491.37549452 -60878.83324644 entropy T*S EENTRO = 0.00734492 eigenvalues EBANDS = -2356.69894237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94193377 eV energy without entropy = -383.94927869 energy(sigma->0) = -383.94438208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9976 total energy-change (2. order) : 0.1147416E+02 (-0.8723412E+00) number of electron 674.0000011 magnetization 57.2567718 augmentation part 201.3147937 magnetization 40.4283004 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.252724 electrons x Angstroem Tr[quadrupol] -14255.926997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001869 eV added-field ion interaction -4.259058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16722E+01 rms(broyden)= 0.16721E+01 rms(prec ) = 0.18916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.0290 0.7311 0.7311 0.3799 0.2576 0.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39145669 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407063.82177519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31531285 PAW double counting = 62527.37708001 -60913.05001030 entropy T*S EENTRO = 0.00601913 eigenvalues EBANDS = -2370.77917143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.46777236 eV energy without entropy = -372.47379149 energy(sigma->0) = -372.46977874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) :-0.6935729E+01 (-0.4158138E+00) number of electron 674.0000011 magnetization 56.4100342 augmentation part 201.0520907 magnetization 41.1944225 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.224429 electrons x Angstroem Tr[quadrupol] -14254.711662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction -1.773382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17281E+01 rms(broyden)= 0.17280E+01 rms(prec ) = 0.18598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 1.9639 0.8163 0.8163 0.4758 0.2522 0.2522 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87752776 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407052.30098063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26432727 PAW double counting = 62090.56183097 -60470.07189620 entropy T*S EENTRO = -0.00512493 eigenvalues EBANDS = -2393.82250145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.40350133 eV energy without entropy = -379.39837639 energy(sigma->0) = -379.40179301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) :-0.1170249E+01 (-0.1336846E+00) number of electron 674.0000011 magnetization 53.9641301 augmentation part 200.8283145 magnetization 37.9069767 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.246278 electrons x Angstroem Tr[quadrupol] -14254.912797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001774 eV added-field ion interaction -3.415624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11287E+01 rms(broyden)= 0.11286E+01 rms(prec ) = 0.11758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 1.9902 0.8892 0.8892 0.7431 0.3208 0.2990 0.1156 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23498476 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407064.33570623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71773923 PAW double counting = 62011.18446259 -60389.14775007 entropy T*S EENTRO = -0.00714846 eigenvalues EBANDS = -2381.31364835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.57375065 eV energy without entropy = -380.56660218 energy(sigma->0) = -380.57136783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.2814445E+01 (-0.7646428E-01) number of electron 674.0000011 magnetization 50.9810474 augmentation part 200.6495521 magnetization 34.8966479 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.263326 electrons x Angstroem Tr[quadrupol] -14255.484443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002029 eV added-field ion interaction -13.865746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95029E+00 rms(broyden)= 0.95028E+00 rms(prec ) = 0.99783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 2.0607 1.0343 1.0343 0.7869 0.5381 0.3649 0.1156 0.2608 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.78460837 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407107.91785062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54429740 PAW double counting = 62112.56487571 -60490.87600031 entropy T*S EENTRO = -0.01395352 eigenvalues EBANDS = -2327.56748889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38819599 eV energy without entropy = -383.37424246 energy(sigma->0) = -383.38354481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.3749130E+01 (-0.9758686E-01) number of electron 674.0000011 magnetization 48.0659858 augmentation part 200.4426329 magnetization 32.3383544 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.213937 electrons x Angstroem Tr[quadrupol] -14257.259895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction -3.605398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83315E+00 rms(broyden)= 0.83313E+00 rms(prec ) = 0.87885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.0906 1.1939 1.1939 0.7135 0.7135 0.1156 0.3595 0.2813 0.2813 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04564629 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407155.08561737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17227025 PAW double counting = 62164.30796222 -60542.84154139 entropy T*S EENTRO = -0.00289663 eigenvalues EBANDS = -2291.82646506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.13732580 eV energy without entropy = -387.13442917 energy(sigma->0) = -387.13636026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11002 total energy-change (2. order) :-0.3708391E+01 (-0.1065705E+00) number of electron 674.0000011 magnetization 44.6803744 augmentation part 200.2605701 magnetization 29.6601117 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.158812 electrons x Angstroem Tr[quadrupol] -14258.484717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction 0.166614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70970E+00 rms(broyden)= 0.70968E+00 rms(prec ) = 0.73915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 2.0079 2.0079 1.0129 0.6606 0.6606 0.6627 0.1156 0.3535 0.1995 0.2680 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81825931 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407189.45034599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.07298770 PAW double counting = 62118.79398718 -60496.97079358 entropy T*S EENTRO = -0.00817053 eigenvalues EBANDS = -2263.19495645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.84571648 eV energy without entropy = -390.83754595 energy(sigma->0) = -390.84299297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) :-0.4998349E+01 (-0.1475471E+00) number of electron 674.0000011 magnetization 40.4226326 augmentation part 200.1500081 magnetization 26.4968382 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.148893 electrons x Angstroem Tr[quadrupol] -14258.860564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction -5.618932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67906E+00 rms(broyden)= 0.67905E+00 rms(prec ) = 0.71060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7995 2.3990 2.3990 0.8981 0.8981 0.7497 0.7497 0.1156 0.3453 0.3453 0.2678 0.2006 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03280256 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407210.41985962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.94473033 PAW double counting = 61994.10655147 -60371.47773471 entropy T*S EENTRO = -0.00947625 eigenvalues EBANDS = -2239.11439499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.84406533 eV energy without entropy = -395.83458908 energy(sigma->0) = -395.84090658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12089 total energy-change (2. order) :-0.5265498E+01 (-0.2122752E+00) number of electron 674.0000011 magnetization 35.9985320 augmentation part 200.1098433 magnetization 23.6005404 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.112304 electrons x Angstroem Tr[quadrupol] -14259.410131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -6.248567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67237E+00 rms(broyden)= 0.67236E+00 rms(prec ) = 0.71734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 2.7270 2.7270 1.0288 1.0288 0.7297 0.7297 0.4027 0.4027 0.1156 0.2819 0.2544 0.1983 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40344714 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407218.87823703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62295341 PAW double counting = 61832.17100286 -60208.58178475 entropy T*S EENTRO = -0.01114178 eigenvalues EBANDS = -2232.92911909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10956337 eV energy without entropy = -401.09842159 energy(sigma->0) = -401.10584945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12055 total energy-change (2. order) :-0.4317891E+01 (-0.1953280E+00) number of electron 674.0000011 magnetization 31.0707088 augmentation part 200.1239040 magnetization 20.3965142 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.062491 electrons x Angstroem Tr[quadrupol] -14259.895729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -3.663406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60451E+00 rms(broyden)= 0.60450E+00 rms(prec ) = 0.65562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8935 3.9818 2.2951 1.2023 1.2023 0.7165 0.7165 0.6145 0.3912 0.1156 0.3411 0.2638 0.2638 0.2025 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98886281 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407217.65457730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.67942881 PAW double counting = 61724.68828253 -60100.58436243 entropy T*S EENTRO = -0.01590089 eigenvalues EBANDS = -2238.62250340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.42745399 eV energy without entropy = -405.41155310 energy(sigma->0) = -405.42215369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12017 total energy-change (2. order) :-0.4085942E+01 (-0.1792417E+00) number of electron 674.0000011 magnetization 27.0186374 augmentation part 200.0674784 magnetization 17.9859740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.064679 electrons x Angstroem Tr[quadrupol] -14260.088322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -3.791719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52076E+00 rms(broyden)= 0.52075E+00 rms(prec ) = 0.55094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 5.4004 2.1316 1.3554 1.3554 0.7711 0.7711 0.6893 0.5037 0.1156 0.3563 0.3563 0.2679 0.2547 0.1992 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86054136 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407209.65589141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50115060 PAW double counting = 61734.42943345 -60110.73236729 entropy T*S EENTRO = -0.00760215 eigenvalues EBANDS = -2247.00197646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51339601 eV energy without entropy = -409.50579386 energy(sigma->0) = -409.51086196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.2532456E+01 (-0.9367611E-01) number of electron 674.0000011 magnetization 22.8275309 augmentation part 200.0481287 magnetization 15.3791619 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.063158 electrons x Angstroem Tr[quadrupol] -14260.009446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -3.325672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51463E+00 rms(broyden)= 0.51462E+00 rms(prec ) = 0.53949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 6.9945 1.9762 1.5530 1.5530 0.8316 0.8316 0.7079 0.5735 0.3700 0.3559 0.1156 0.2746 0.2524 0.2189 0.2005 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32659454 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407194.96248078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30946196 PAW double counting = 61756.50121178 -60133.46162301 entropy T*S EENTRO = -0.02401833 eigenvalues EBANDS = -2261.82831366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04585162 eV energy without entropy = -412.02183329 energy(sigma->0) = -412.03784551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.1488756E+01 (-0.6614918E-01) number of electron 674.0000011 magnetization 21.4493747 augmentation part 200.0617756 magnetization 16.0958050 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.059198 electrons x Angstroem Tr[quadrupol] -14259.774595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -2.940507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51251E+00 rms(broyden)= 0.51250E+00 rms(prec ) = 0.52912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 7.0226 1.9741 1.5584 1.5584 0.8333 0.8333 0.7050 0.5748 0.3701 0.3556 0.1156 0.2751 0.2519 0.2194 0.2005 0.2005 0.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71177354 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407173.57805997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82932967 PAW double counting = 61774.42983486 -60152.18299514 entropy T*S EENTRO = -0.03059481 eigenvalues EBANDS = -2282.80721116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53460713 eV energy without entropy = -413.50401232 energy(sigma->0) = -413.52440886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.7477883E+00 (-0.8094770E-02) number of electron 674.0000011 magnetization 22.3882106 augmentation part 200.0741102 magnetization 17.7761575 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.049951 electrons x Angstroem Tr[quadrupol] -14259.686319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.332160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51226E+00 rms(broyden)= 0.51226E+00 rms(prec ) = 0.53202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 6.9506 1.9077 1.5530 1.5530 0.6661 0.8237 0.8237 0.7332 0.5819 0.1156 0.3842 0.3512 0.3017 0.2576 0.2576 0.2000 0.2047 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32014990 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407165.78914897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03282837 PAW double counting = 61768.59226050 -60146.51592388 entropy T*S EENTRO = -0.02670103 eigenvalues EBANDS = -2290.98917617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28239541 eV energy without entropy = -414.25569438 energy(sigma->0) = -414.27349507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) : 0.9073862E-01 (-0.2090072E-02) number of electron 674.0000011 magnetization 24.0695609 augmentation part 200.0823371 magnetization 18.9075718 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.055798 electrons x Angstroem Tr[quadrupol] -14259.742816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -2.605133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49085E+00 rms(broyden)= 0.49085E+00 rms(prec ) = 0.50748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 7.0978 1.7382 1.7373 1.6648 1.6648 0.8329 0.8329 0.7154 0.5135 0.5135 0.3703 0.3703 0.1156 0.3021 0.2704 0.2554 0.1995 0.2057 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04715887 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407169.52307990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12645427 PAW double counting = 61787.78560074 -60165.79212024 entropy T*S EENTRO = -0.03017867 eigenvalues EBANDS = -2286.89880773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19165679 eV energy without entropy = -414.16147812 energy(sigma->0) = -414.18159723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) : 0.2045846E+00 (-0.3875540E-02) number of electron 674.0000011 magnetization 27.0425240 augmentation part 200.1085894 magnetization 20.8799932 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.060727 electrons x Angstroem Tr[quadrupol] -14259.742845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -2.835298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47629E+00 rms(broyden)= 0.47628E+00 rms(prec ) = 0.49759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 7.1113 3.0382 1.8125 1.8125 1.5667 0.8417 0.8417 0.6884 0.5904 0.5904 0.4101 0.3862 0.1156 0.3350 0.2779 0.2554 0.2554 0.1996 0.2053 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81697776 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407170.76258506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35768895 PAW double counting = 61820.78026068 -60199.00803214 entropy T*S EENTRO = -0.02983905 eigenvalues EBANDS = -2285.23485923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98707220 eV energy without entropy = -413.95723315 energy(sigma->0) = -413.97712585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10996 total energy-change (2. order) : 0.2413767E+00 (-0.6431474E-02) number of electron 674.0000011 magnetization 30.2462668 augmentation part 200.1385523 magnetization 22.4134500 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.067990 electrons x Angstroem Tr[quadrupol] -14259.631039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -3.174360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45198E+00 rms(broyden)= 0.45197E+00 rms(prec ) = 0.47626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 6.9174 4.4564 1.8843 1.8843 1.5135 0.8559 0.8559 0.6673 0.6290 0.6290 0.5346 0.3856 0.1156 0.3403 0.3057 0.2589 0.2589 0.2396 0.1996 0.2055 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47788835 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407168.57861147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71772697 PAW double counting = 61859.22340114 -60237.65206363 entropy T*S EENTRO = -0.01785585 eigenvalues EBANDS = -2287.00949693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74569553 eV energy without entropy = -413.72783969 energy(sigma->0) = -413.73974358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) : 0.1970618E+00 (-0.6885010E-02) number of electron 674.0000011 magnetization 32.5866292 augmentation part 200.1569195 magnetization 23.4883823 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.082315 electrons x Angstroem Tr[quadrupol] -14259.423310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -3.843173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51026E+00 rms(broyden)= 0.51025E+00 rms(prec ) = 0.53051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 6.7069 5.1148 1.9066 1.9066 1.4902 0.8620 0.8620 0.6301 0.6301 0.6504 0.5709 0.3854 0.1156 0.3369 0.3119 0.2595 0.2595 0.2470 0.1995 0.2056 0.1749 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80901234 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407163.49338919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12447272 PAW double counting = 61891.10084796 -60269.66123531 entropy T*S EENTRO = -0.00960760 eigenvalues EBANDS = -2291.51205055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54863373 eV energy without entropy = -413.53902613 energy(sigma->0) = -413.54543120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.2184239E+00 (-0.3059347E-02) number of electron 674.0000011 magnetization 26.2852047 augmentation part 200.1670080 magnetization 16.5902429 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.093119 electrons x Angstroem Tr[quadrupol] -14259.320108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -4.347639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58592E+00 rms(broyden)= 0.58592E+00 rms(prec ) = 0.60169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 8.2013 1.7205 1.7205 1.8088 1.8088 1.6647 0.8539 0.8539 0.7191 0.7191 0.6965 0.5488 0.1156 0.3980 0.3367 0.3367 0.2661 0.2661 0.2545 0.1740 0.2055 0.1995 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30449080 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407161.68020009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49875711 PAW double counting = 61914.94532803 -60293.60959588 entropy T*S EENTRO = -0.00789772 eigenvalues EBANDS = -2292.87440796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33020984 eV energy without entropy = -413.32231212 energy(sigma->0) = -413.32757727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.9715821E+00 (-0.1792716E-01) number of electron 674.0000011 magnetization 17.9413477 augmentation part 200.1364137 magnetization 10.2402590 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.074773 electrons x Angstroem Tr[quadrupol] -14259.187057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -3.491054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47552E+00 rms(broyden)= 0.47551E+00 rms(prec ) = 0.48680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2205 11.5068 2.2722 2.2722 1.9516 1.7175 1.7175 0.9245 0.9245 0.8088 0.8088 0.5865 0.5865 0.5138 0.3650 0.3650 0.1156 0.3005 0.2701 0.2558 0.2558 0.2053 0.1996 0.1741 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16116592 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407152.17299234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20457912 PAW double counting = 61839.49153421 -60217.81031955 entropy T*S EENTRO = -0.01813607 eigenvalues EBANDS = -2303.25093916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30179199 eV energy without entropy = -414.28365592 energy(sigma->0) = -414.29574663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14261 total energy-change (2. order) :-0.8235151E+00 (-0.3287556E-01) number of electron 674.0000011 magnetization 8.6545210 augmentation part 200.0988047 magnetization 4.8824825 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.051279 electrons x Angstroem Tr[quadrupol] -14258.477837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.088169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58057E+00 rms(broyden)= 0.58054E+00 rms(prec ) = 0.58563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 15.3060 2.3953 2.3953 1.9796 1.7315 1.7315 1.0207 1.0207 0.7995 0.7995 0.5608 0.5608 0.5451 0.3807 0.3807 0.1156 0.3115 0.3115 0.2610 0.2610 0.2544 0.2054 0.1996 0.1741 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56413755 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407118.44412364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05689732 PAW double counting = 61741.64549818 -60119.66360165 entropy T*S EENTRO = -0.01986538 eigenvalues EBANDS = -2338.35756538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12530712 eV energy without entropy = -415.10544175 energy(sigma->0) = -415.11868533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13963 total energy-change (2. order) :-0.7934434E+00 (-0.2735771E-01) number of electron 674.0000011 magnetization 6.4962231 augmentation part 200.1213319 magnetization 5.0580721 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.027246 electrons x Angstroem Tr[quadrupol] -14257.727045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.865627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34816E+00 rms(broyden)= 0.34814E+00 rms(prec ) = 0.35444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 16.3644 2.3789 2.3789 1.9507 1.7123 1.7123 1.0374 1.0374 0.7914 0.7914 0.5786 0.5786 0.5061 0.3817 0.3817 0.1156 0.3005 0.3005 0.2550 0.2567 0.2567 0.1742 0.2168 0.2045 0.1995 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78673423 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407084.12735157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98522225 PAW double counting = 61680.36446593 -60058.52547163 entropy T*S EENTRO = 0.01572923 eigenvalues EBANDS = -2373.51139481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91875049 eV energy without entropy = -415.93447972 energy(sigma->0) = -415.92399357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.3192871E+00 (-0.2056237E-02) number of electron 674.0000011 magnetization 7.1193232 augmentation part 200.1389005 magnetization 5.9920416 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.017792 electrons x Angstroem Tr[quadrupol] -14257.510390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.512194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26601E+00 rms(broyden)= 0.26601E+00 rms(prec ) = 0.27426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 16.0981 2.4074 2.4074 1.9007 1.7361 1.7361 1.0140 1.0140 0.7869 0.7869 0.5868 0.5868 0.5432 0.4631 0.4631 0.3736 0.3736 0.1156 0.3091 0.3091 0.2607 0.2607 0.2548 0.2054 0.1996 0.1741 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14018021 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407074.75479649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59549675 PAW double counting = 61678.19425721 -60056.49485060 entropy T*S EENTRO = 0.01092226 eigenvalues EBANDS = -2383.02256282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23803759 eV energy without entropy = -416.24895985 energy(sigma->0) = -416.24167835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.4134053E-01 (-0.7193776E-03) number of electron 674.0000011 magnetization 7.3243245 augmentation part 200.1478435 magnetization 6.1306779 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018264 electrons x Angstroem Tr[quadrupol] -14257.398687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.471268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26015E+00 rms(broyden)= 0.26015E+00 rms(prec ) = 0.26842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 16.8038 2.5429 2.5429 2.0145 2.0145 1.5893 0.9473 0.9473 0.9112 0.9112 0.8135 0.8135 0.5935 0.5537 0.5537 0.3804 0.3804 0.1156 0.3249 0.3194 0.2656 0.2623 0.2623 0.2493 0.2054 0.1996 0.1741 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18110554 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407071.19811872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54770215 PAW double counting = 61695.84022027 -60074.23580747 entropy T*S EENTRO = 0.01179805 eigenvalues EBANDS = -2386.51959383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27937812 eV energy without entropy = -416.29117617 energy(sigma->0) = -416.28331081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12288 total energy-change (2. order) :-0.2357962E+00 (-0.3367291E-02) number of electron 674.0000011 magnetization 5.5399211 augmentation part 200.1730108 magnetization 4.3407524 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.027087 electrons x Angstroem Tr[quadrupol] -14256.747513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.537306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25748E+00 rms(broyden)= 0.25748E+00 rms(prec ) = 0.26958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 18.4506 2.4828 2.4828 2.2143 2.2143 1.4527 1.1312 1.1312 0.8946 0.8946 0.8050 0.8050 0.5941 0.5230 0.5230 0.4376 0.1156 0.3872 0.3364 0.3364 0.2920 0.2627 0.2627 0.2526 0.1741 0.2054 0.1916 0.1997 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11505566 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407048.02248569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18890288 PAW double counting = 61743.57119911 -60122.33427616 entropy T*S EENTRO = 0.01145532 eigenvalues EBANDS = -2409.13834127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51517428 eV energy without entropy = -416.52662960 energy(sigma->0) = -416.51899272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12157 total energy-change (2. order) :-0.2604650E+00 (-0.3214897E-02) number of electron 674.0000011 magnetization 2.0637100 augmentation part 200.2034534 magnetization 1.1770825 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.033764 electrons x Angstroem Tr[quadrupol] -14256.013022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -0.367530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16210E+00 rms(broyden)= 0.16210E+00 rms(prec ) = 0.17244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 21.2263 2.4378 2.4378 2.2764 2.2764 1.3244 1.3244 1.3394 0.9297 0.9297 0.7485 0.7485 0.5986 0.5986 0.5929 0.5929 0.1156 0.3891 0.3550 0.3550 0.3110 0.2796 0.2607 0.2607 0.2523 0.2054 0.1996 0.1917 0.1741 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28481998 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -407020.82090890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73743311 PAW double counting = 61768.65106964 -60147.74523009 entropy T*S EENTRO = 0.00674546 eigenvalues EBANDS = -2435.98288432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77563924 eV energy without entropy = -416.78238470 energy(sigma->0) = -416.77788773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12723 total energy-change (2. order) :-0.2903945E+00 (-0.4597461E-02) number of electron 674.0000011 magnetization 0.2779594 augmentation part 200.2492833 magnetization 0.1215025 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.005232 electrons x Angstroem Tr[quadrupol] -14255.116672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.244276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15454E+00 rms(broyden)= 0.15453E+00 rms(prec ) = 0.18961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 22.2700 2.5097 2.5097 2.2175 2.2175 1.4087 1.4087 1.3225 0.9194 0.9194 0.7688 0.7688 0.6623 0.6623 0.5300 0.5300 0.4438 0.1156 0.3699 0.3699 0.3265 0.3016 0.2632 0.2632 0.2505 0.2505 0.2054 0.1996 0.1916 0.1741 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89665838 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406987.59661770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24294563 PAW double counting = 61768.66628014 -60147.97516690 entropy T*S EENTRO = 0.00021336 eigenvalues EBANDS = -2469.39366250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06603372 eV energy without entropy = -417.06624708 energy(sigma->0) = -417.06610484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) : 0.4227905E-01 (-0.1366031E-02) number of electron 674.0000011 magnetization 0.2507217 augmentation part 200.2561735 magnetization 0.5092893 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.026266 electrons x Angstroem Tr[quadrupol] -14254.671242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.618146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14679E+00 rms(broyden)= 0.14679E+00 rms(prec ) = 0.17218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 22.2583 2.5356 2.5356 2.2180 2.2180 1.4178 1.4178 1.3293 0.8985 0.8985 0.7691 0.7691 0.6919 0.6919 0.5435 0.4257 0.4257 0.1156 0.3377 0.3377 0.3467 0.3467 0.3254 0.2791 0.2610 0.2610 0.2511 0.2054 0.1996 0.1917 0.1741 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27050871 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406971.94994692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22753375 PAW double counting = 61752.87524201 -60132.03693226 entropy T*S EENTRO = 0.00034530 eigenvalues EBANDS = -2486.50382114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02375467 eV energy without entropy = -417.02409996 energy(sigma->0) = -417.02386977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.8795103E-01 (-0.4358966E-03) number of electron 674.0000011 magnetization 0.3796033 augmentation part 200.2454395 magnetization 0.6593233 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.023096 electrons x Angstroem Tr[quadrupol] -14254.379539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.629606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10511E+00 rms(broyden)= 0.10511E+00 rms(prec ) = 0.11273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 22.5035 2.6525 2.6525 2.2181 2.2181 1.4500 1.4500 1.2611 0.8202 0.8202 0.8235 0.8235 0.7924 0.7924 0.5593 0.5593 0.5616 0.5616 0.1156 0.3928 0.3553 0.3553 0.3154 0.2897 0.2618 0.2618 0.2493 0.2493 0.2054 0.1996 0.1916 0.1741 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28197350 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406965.79540865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14256285 PAW double counting = 61751.50014621 -60130.50256836 entropy T*S EENTRO = 0.00055743 eigenvalues EBANDS = -2492.83228456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11170570 eV energy without entropy = -417.11226313 energy(sigma->0) = -417.11189151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11298 total energy-change (2. order) :-0.1739948E+00 (-0.7392979E-03) number of electron 674.0000011 magnetization 0.5117693 augmentation part 200.2324152 magnetization 0.7709021 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.000917 electrons x Angstroem Tr[quadrupol] -14253.968201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.064678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85568E-01 rms(broyden)= 0.85565E-01 rms(prec ) = 0.90728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 22.8449 2.7859 2.7859 2.2226 2.2226 1.5178 1.5178 1.0679 1.0679 0.9506 0.9506 0.7818 0.7818 0.6474 0.6474 0.6267 0.5775 0.5775 0.1156 0.4056 0.3699 0.3598 0.3223 0.3050 0.2642 0.2642 0.2522 0.2522 0.2054 0.1996 0.1741 0.1916 0.2124 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71706156 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406956.64937577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95814700 PAW double counting = 61756.89948000 -60135.79261499 entropy T*S EENTRO = 0.00066832 eigenvalues EBANDS = -2500.51238253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28570052 eV energy without entropy = -417.28636884 energy(sigma->0) = -417.28592330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.4938112E-01 (-0.7414260E-03) number of electron 674.0000011 magnetization 0.4409171 augmentation part 200.2266397 magnetization 0.6716222 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.010264 electrons x Angstroem Tr[quadrupol] -14253.584653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.724217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77190E-01 rms(broyden)= 0.77189E-01 rms(prec ) = 0.84271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 23.1418 3.1622 2.2234 2.2234 2.4963 1.7328 1.7328 1.1242 1.1242 0.9880 0.9880 0.7845 0.7845 0.7253 0.7253 0.5917 0.5420 0.5420 0.5195 0.1156 0.3872 0.3538 0.3538 0.3136 0.2895 0.2662 0.2576 0.2576 0.2502 0.2054 0.1996 0.1916 0.1741 0.1704 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92816322 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406946.65289592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88050013 PAW double counting = 61763.30513936 -60142.14995854 entropy T*S EENTRO = 0.00004043 eigenvalues EBANDS = -2509.73938620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33508164 eV energy without entropy = -417.33512207 energy(sigma->0) = -417.33509512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) : 0.1690942E-01 (-0.4529113E-03) number of electron 674.0000011 magnetization 0.2759793 augmentation part 200.2257177 magnetization 0.4953940 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.015460 electrons x Angstroem Tr[quadrupol] -14253.287313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.044717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69357E-01 rms(broyden)= 0.69357E-01 rms(prec ) = 0.72634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 23.2449 3.4424 2.2230 2.2230 2.1949 2.1949 1.6537 1.2239 1.2239 0.9664 0.9664 0.7799 0.7799 0.7349 0.7349 0.5487 0.5487 0.5705 0.5705 0.1156 0.4120 0.3692 0.3692 0.3314 0.3073 0.2787 0.2624 0.2624 0.2506 0.2492 0.2054 0.1996 0.1916 0.1741 0.1707 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60765884 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406937.85878291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87483792 PAW double counting = 61758.99584416 -60137.75561043 entropy T*S EENTRO = -0.00016060 eigenvalues EBANDS = -2518.27527507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31817222 eV energy without entropy = -417.31801162 energy(sigma->0) = -417.31811869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.1356149E-01 (-0.2307556E-03) number of electron 674.0000011 magnetization 0.1047830 augmentation part 200.2213657 magnetization 0.3231222 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.025821 electrons x Angstroem Tr[quadrupol] -14253.088610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.667813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61984E-01 rms(broyden)= 0.61984E-01 rms(prec ) = 0.71269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.4459 3.7286 2.4428 2.4428 2.2266 2.2266 1.3667 1.3667 1.3725 0.9557 0.9557 0.8230 0.8230 0.7783 0.7783 0.6328 0.6328 0.5491 0.5491 0.5323 0.1156 0.3901 0.3621 0.3487 0.3165 0.3007 0.2734 0.2610 0.2610 0.2521 0.2464 0.2054 0.1996 0.1916 0.1741 0.1707 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98455108 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406932.93751115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87316802 PAW double counting = 61746.06249664 -60124.66572842 entropy T*S EENTRO = 0.00007654 eigenvalues EBANDS = -2522.74210230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33173371 eV energy without entropy = -417.33181025 energy(sigma->0) = -417.33175923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.4785441E-01 (-0.2888391E-03) number of electron 674.0000011 magnetization 0.0029506 augmentation part 200.2186083 magnetization 0.1953769 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.037946 electrons x Angstroem Tr[quadrupol] -14252.888966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -2.337753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58752E-01 rms(broyden)= 0.58751E-01 rms(prec ) = 0.71967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 23.5938 4.7555 2.2248 2.2248 2.3198 2.3198 1.4895 1.4895 1.3956 1.0742 1.0742 0.8051 0.8051 0.7885 0.7885 0.6586 0.6586 0.5918 0.5324 0.5324 0.4383 0.1156 0.3907 0.3532 0.3532 0.3090 0.3007 0.2665 0.2605 0.2605 0.2522 0.2439 0.2054 0.1996 0.1916 0.1741 0.1707 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31458765 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406927.78750564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83574662 PAW double counting = 61735.94222274 -60114.45696379 entropy T*S EENTRO = 0.00014355 eigenvalues EBANDS = -2527.32113513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37958813 eV energy without entropy = -417.37973168 energy(sigma->0) = -417.37963598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12486 total energy-change (2. order) :-0.8270577E-01 (-0.9725288E-03) number of electron 674.0000011 magnetization 0.0286228 augmentation part 200.2243867 magnetization 0.1647751 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053495 electrons x Angstroem Tr[quadrupol] -14252.505175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -2.976446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35980E-01 rms(broyden)= 0.35979E-01 rms(prec ) = 0.40796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 23.6209 6.2689 2.2186 2.2186 2.3663 2.3663 2.0459 1.2972 1.2972 1.1956 1.1956 0.7991 0.7991 0.8211 0.8211 0.7150 0.6480 0.6480 0.5397 0.5397 0.5495 0.1156 0.4012 0.3612 0.3612 0.3398 0.3073 0.2932 0.2665 0.2601 0.2601 0.2522 0.2422 0.2054 0.1996 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67585300 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406915.49177343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71500559 PAW double counting = 61743.31925530 -60121.93719449 entropy T*S EENTRO = 0.00014943 eigenvalues EBANDS = -2538.83690518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46229389 eV energy without entropy = -417.46244332 energy(sigma->0) = -417.46234370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12125 total energy-change (2. order) :-0.1439413E+00 (-0.6800853E-03) number of electron 674.0000011 magnetization 0.0981923 augmentation part 200.2319855 magnetization 0.1791522 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.070315 electrons x Angstroem Tr[quadrupol] -14252.263772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -3.492697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25196E-01 rms(broyden)= 0.25195E-01 rms(prec ) = 0.27946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 23.6531 7.7581 2.5215 2.5215 2.2181 2.2181 2.2520 1.2450 1.2450 1.2545 1.2545 0.8008 0.8008 0.8317 0.8317 0.7593 0.6623 0.6623 0.5446 0.5446 0.5609 0.4612 0.1156 0.3873 0.3565 0.3565 0.3256 0.3044 0.2922 0.2630 0.2630 0.2561 0.2536 0.2425 0.2054 0.1996 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15954154 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406907.66293893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54379605 PAW double counting = 61753.05145002 -60131.79826095 entropy T*S EENTRO = -0.00004223 eigenvalues EBANDS = -2545.99309652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60623516 eV energy without entropy = -417.60619292 energy(sigma->0) = -417.60622108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.1369543E+00 (-0.2910421E-03) number of electron 674.0000011 magnetization 0.0076951 augmentation part 200.2348993 magnetization 0.0354002 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.082464 electrons x Angstroem Tr[quadrupol] -14252.166634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -3.850153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19562E-01 rms(broyden)= 0.19561E-01 rms(prec ) = 0.21714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 23.9128 9.2722 2.6175 2.6175 2.3599 2.2191 2.2191 1.3267 1.3267 1.2442 1.2442 0.8538 0.8538 0.7817 0.7817 0.7575 0.7575 0.6279 0.6279 0.6056 0.5386 0.5386 0.1156 0.3948 0.3778 0.3526 0.3526 0.3054 0.3013 0.1996 0.2054 0.2710 0.2644 0.2583 0.2583 0.2518 0.2419 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80203153 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406904.85006861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40542024 PAW double counting = 61757.53952272 -60136.35536188 entropy T*S EENTRO = -0.00010878 eigenvalues EBANDS = -2548.37794053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74318943 eV energy without entropy = -417.74308065 energy(sigma->0) = -417.74315317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.6099122E-01 (-0.8137274E-04) number of electron 674.0000011 magnetization -0.1006724 augmentation part 200.2344164 magnetization -0.0755250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.090006 electrons x Angstroem Tr[quadrupol] -14252.163140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -3.933746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15630E-01 rms(broyden)= 0.15629E-01 rms(prec ) = 0.17966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 24.0222 9.9650 2.6374 2.6374 2.2191 2.2191 2.3616 1.3803 1.3803 1.2237 1.2237 0.9147 0.9147 0.7753 0.7753 0.7772 0.7772 0.6333 0.6333 0.6219 0.5406 0.5406 0.4644 0.1156 0.4033 0.3553 0.3553 0.3438 0.3060 0.2967 0.1996 0.2054 0.2684 0.2612 0.2612 0.2513 0.2513 0.2419 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71840023 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406904.73248171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35104637 PAW double counting = 61758.01427877 -60136.85474561 entropy T*S EENTRO = -0.00017888 eigenvalues EBANDS = -2548.39381571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80418065 eV energy without entropy = -417.80400177 energy(sigma->0) = -417.80412102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10487 total energy-change (2. order) :-0.2084828E-01 (-0.3078754E-04) number of electron 674.0000011 magnetization -0.0317358 augmentation part 200.2327069 magnetization 0.0049305 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093457 electrons x Angstroem Tr[quadrupol] -14252.191347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -3.805721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12582E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.13601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 23.9022 10.7559 2.5783 2.5783 2.2195 2.2195 2.0693 2.0693 1.1804 1.1804 1.1809 1.1809 0.9211 0.9211 0.7806 0.7806 0.7617 0.7617 0.6850 0.6850 0.5407 0.5407 0.5500 0.1156 0.4047 0.3824 0.3576 0.3576 0.3188 0.3115 0.2932 0.1996 0.2054 0.2671 0.2602 0.2602 0.2519 0.2479 0.2416 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84640623 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406905.44560739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33965974 PAW double counting = 61755.40668077 -60134.23065585 entropy T*S EENTRO = -0.00020187 eigenvalues EBANDS = -2547.83462644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82502893 eV energy without entropy = -417.82482706 energy(sigma->0) = -417.82496164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.8215146E-02 (-0.2317955E-04) number of electron 674.0000011 magnetization -0.0063312 augmentation part 200.2293935 magnetization 0.0093756 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098144 electrons x Angstroem Tr[quadrupol] -14252.236289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -3.703768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90458E-02 rms(broyden)= 0.90456E-02 rms(prec ) = 0.98341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 23.8715 11.1031 2.2196 2.2196 2.6270 2.6270 2.2648 2.2648 1.1890 1.1890 1.2045 1.2045 0.9395 0.9395 0.7829 0.7829 0.7728 0.7728 0.6845 0.6845 0.5404 0.5404 0.5449 0.4509 0.1156 0.3935 0.3652 0.3652 0.3473 0.3185 0.3015 0.2943 0.2664 0.2604 0.2604 0.2518 0.2473 0.2414 0.2054 0.1996 0.1916 0.1741 0.1707 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94833303 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406906.99763352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34742278 PAW double counting = 61752.54666195 -60131.32721761 entropy T*S EENTRO = -0.00022765 eigenvalues EBANDS = -2546.44389894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83324408 eV energy without entropy = -417.83301643 energy(sigma->0) = -417.83316820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9512 total energy-change (2. order) :-0.2099443E-02 (-0.8244312E-05) number of electron 674.0000011 magnetization -0.0518333 augmentation part 200.2277563 magnetization -0.0439959 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.101882 electrons x Angstroem Tr[quadrupol] -14252.271785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -3.540836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48816E-02 rms(broyden)= 0.48814E-02 rms(prec ) = 0.53719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 23.7842 11.1636 2.8973 2.2024 2.2024 2.1457 2.1457 1.3457 1.3457 1.0272 1.0272 0.7735 0.7735 0.8794 0.7507 0.6449 0.6449 0.5276 0.5276 0.5869 0.4031 0.3881 0.3591 0.1665 0.1696 0.1758 0.1758 0.3342 0.3291 0.1915 0.2005 0.2064 0.3068 0.3061 0.2840 0.2634 0.2573 0.2530 0.2455 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11124388 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406908.02265055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35537165 PAW double counting = 61750.36976029 -60129.12169240 entropy T*S EENTRO = -0.00020616 eigenvalues EBANDS = -2545.62048612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83534352 eV energy without entropy = -417.83513736 energy(sigma->0) = -417.83527480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10084 total energy-change (2. order) :-0.1215283E-02 (-0.9267859E-05) number of electron 674.0000011 magnetization -0.0516017 augmentation part 200.2259187 magnetization -0.0351215 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.105911 electrons x Angstroem Tr[quadrupol] -14252.336249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -3.048859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53098E-02 rms(broyden)= 0.53095E-02 rms(prec ) = 0.61748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 23.7905 11.4063 2.9007 2.1905 2.1905 2.1572 2.1572 1.3732 1.3732 1.0216 1.0216 1.0697 0.7722 0.7722 0.8254 0.6323 0.6323 0.6298 0.5322 0.5322 0.5310 0.3833 0.3833 0.3574 0.3372 0.1665 0.1696 0.1759 0.1759 0.3198 0.3118 0.1915 0.2005 0.2065 0.2942 0.2749 0.2634 0.2576 0.2526 0.2457 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60319580 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406909.43059904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36740707 PAW double counting = 61746.70531469 -60125.41819470 entropy T*S EENTRO = -0.00013055 eigenvalues EBANDS = -2544.75686796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83655881 eV energy without entropy = -417.83642825 energy(sigma->0) = -417.83651529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7318 total energy-change (2. order) :-0.1155949E-02 (-0.2058311E-05) number of electron 674.0000011 magnetization -0.0234092 augmentation part 200.2260738 magnetization -0.0069902 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.107804 electrons x Angstroem Tr[quadrupol] -14252.357221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -2.781721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38294E-02 rms(broyden)= 0.38293E-02 rms(prec ) = 0.43054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 23.7351 11.5994 2.8684 2.1584 2.1584 2.2178 2.2178 1.4650 1.4650 1.2104 1.0613 1.0613 0.7662 0.7662 0.8367 0.7462 0.6654 0.6654 0.5371 0.5371 0.5721 0.3985 0.3985 0.3571 0.3571 0.1664 0.1693 0.1751 0.1751 0.1915 0.2005 0.2066 0.3217 0.3217 0.3080 0.2948 0.2675 0.2621 0.2571 0.2529 0.2453 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87032239 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406909.69756707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36683230 PAW double counting = 61746.85195862 -60125.56541028 entropy T*S EENTRO = -0.00011511 eigenvalues EBANDS = -2544.75705148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83771475 eV energy without entropy = -417.83759965 energy(sigma->0) = -417.83767639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7051 total energy-change (2. order) :-0.8366630E-03 (-0.1634463E-05) number of electron 674.0000011 magnetization -0.0105873 augmentation part 200.2257450 magnetization -0.0007006 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.109567 electrons x Angstroem Tr[quadrupol] -14252.400764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction -2.173399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18228E-02 rms(broyden)= 0.18226E-02 rms(prec ) = 0.20303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.7107 11.6424 2.8701 2.1416 2.1416 2.2161 2.2161 1.5337 1.5337 1.0927 1.0927 1.0445 1.0445 0.7580 0.7580 0.8393 0.6645 0.6645 0.5514 0.5514 0.5612 0.4750 0.3966 0.3723 0.3723 0.1512 0.1664 0.1714 0.1741 0.1916 0.2003 0.2061 0.3277 0.3277 0.3084 0.3066 0.2909 0.2415 0.2457 0.2527 0.2567 0.2615 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47863289 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406910.19455054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36753399 PAW double counting = 61747.31364396 -60126.02727714 entropy T*S EENTRO = -0.00013466 eigenvalues EBANDS = -2544.86971581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83855142 eV energy without entropy = -417.83841676 energy(sigma->0) = -417.83850653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6569 total energy-change (2. order) :-0.1830040E-03 (-0.6587750E-06) number of electron 674.0000011 magnetization -0.0047871 augmentation part 200.2256454 magnetization 0.0012161 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.110930 electrons x Angstroem Tr[quadrupol] -14252.443332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -1.538489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11607E-02 rms(broyden)= 0.11605E-02 rms(prec ) = 0.12902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 23.6916 11.6510 2.8654 2.1399 2.1399 2.2059 2.2059 1.5959 1.5959 1.1490 1.1490 1.0737 1.0737 0.8389 0.7435 0.7435 0.6544 0.6544 0.5505 0.5505 0.5260 0.5260 0.5068 0.3835 0.3835 0.3568 0.1529 0.3359 0.1662 0.1715 0.1735 0.1916 0.2003 0.2059 0.3234 0.3099 0.2974 0.2814 0.2414 0.2448 0.2538 0.2558 0.2600 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11353400 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406910.59097552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36866561 PAW double counting = 61747.49539127 -60126.20978028 entropy T*S EENTRO = -0.00012976 eigenvalues EBANDS = -2545.10875562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83873442 eV energy without entropy = -417.83860466 energy(sigma->0) = -417.83869117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6291 total energy-change (2. order) :-0.4862191E-04 (-0.3018963E-06) number of electron 674.0000011 magnetization 0.0037314 augmentation part 200.2255817 magnetization 0.0074470 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.112027 electrons x Angstroem Tr[quadrupol] -14252.603780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction 1.454520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87880E-03 rms(broyden)= 0.87851E-03 rms(prec ) = 0.11509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 19.7022 11.4497 2.1688 2.1688 2.6076 2.4572 2.0863 1.0767 1.0078 1.0078 0.9775 0.7602 0.7602 0.7296 0.7296 0.7316 0.6212 0.6212 0.6071 0.4748 0.4021 0.4021 0.1326 0.3779 0.3416 0.1661 0.1710 0.1738 0.1916 0.2065 0.3151 0.3109 0.2908 0.2737 0.2719 0.2627 0.2539 0.2395 0.2460 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10653598 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406910.85700800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36957696 PAW double counting = 61747.54351853 -60126.25847353 entropy T*S EENTRO = -0.00013949 eigenvalues EBANDS = -2547.83610938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83878304 eV energy without entropy = -417.83864356 energy(sigma->0) = -417.83873655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5873 total energy-change (2. order) :-0.2268696E-03 (-0.2395463E-06) number of electron 674.0000011 magnetization -0.0005707 augmentation part 200.2254318 magnetization 0.0004416 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.112234 electrons x Angstroem Tr[quadrupol] -14252.676452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction 2.796650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61805E-03 rms(broyden)= 0.61768E-03 rms(prec ) = 0.68180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 19.7715 11.4344 2.1482 2.1482 2.6892 2.5571 2.0585 1.3956 1.1518 1.1518 0.7519 0.7519 0.7680 0.7680 0.7530 0.7530 0.6418 0.6418 0.5901 0.5712 0.4702 0.1291 0.4114 0.3802 0.3802 0.3382 0.1661 0.1710 0.1740 0.1916 0.2073 0.3140 0.3108 0.2909 0.2741 0.2715 0.2367 0.2537 0.2416 0.2458 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44866458 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.11160866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37041636 PAW double counting = 61747.47583136 -60126.18967978 entropy T*S EENTRO = -0.00014292 eigenvalues EBANDS = -2548.92580674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83900991 eV energy without entropy = -417.83886700 energy(sigma->0) = -417.83896227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4895 total energy-change (2. order) :-0.2193122E-03 (-0.1481051E-06) number of electron 674.0000011 magnetization -0.0009981 augmentation part 200.2254610 magnetization 0.0005169 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.112465 electrons x Angstroem Tr[quadrupol] -14252.679416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction 2.802413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53171E-03 rms(broyden)= 0.53134E-03 rms(prec ) = 0.59724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 19.9173 11.4322 2.1473 2.1473 2.8869 2.5914 1.9980 1.7161 1.2118 1.2118 0.7556 0.7556 0.8357 0.8357 0.7125 0.7125 0.6643 0.6643 0.6072 0.6072 0.4771 0.1291 0.4084 0.4084 0.3776 0.1660 0.1710 0.1741 0.3464 0.3355 0.1916 0.2072 0.3079 0.3079 0.2896 0.2735 0.2709 0.2349 0.2627 0.2535 0.2414 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45442582 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.29531006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37067143 PAW double counting = 61747.42921236 -60126.14347433 entropy T*S EENTRO = -0.00014826 eigenvalues EBANDS = -2548.74792207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83922923 eV energy without entropy = -417.83908097 energy(sigma->0) = -417.83917981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5511 total energy-change (2. order) :-0.2503060E-03 (-0.2353826E-06) number of electron 674.0000011 magnetization -0.0082188 augmentation part 200.2255385 magnetization -0.0071750 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.113040 electrons x Angstroem Tr[quadrupol] -14252.682812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 2.816736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46216E-03 rms(broyden)= 0.46173E-03 rms(prec ) = 0.50755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 19.8359 11.4266 3.1756 2.5957 2.1524 2.1524 1.9993 1.7699 1.3266 1.3266 0.8356 0.8356 0.7422 0.7422 0.8133 0.7475 0.7475 0.6367 0.6367 0.6294 0.5501 0.4636 0.1201 0.4129 0.3887 0.3777 0.1660 0.1708 0.1741 0.3462 0.1915 0.2070 0.3141 0.3141 0.2985 0.2276 0.2810 0.2735 0.2656 0.2620 0.2541 0.2415 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46874543 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.52467754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37103953 PAW double counting = 61747.46677895 -60126.18203095 entropy T*S EENTRO = -0.00014275 eigenvalues EBANDS = -2548.53250808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83947953 eV energy without entropy = -417.83933678 energy(sigma->0) = -417.83943195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6245 total energy-change (2. order) :-0.2386897E-03 (-0.3600426E-06) number of electron 674.0000011 magnetization -0.0067898 augmentation part 200.2254732 magnetization -0.0041459 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.116516 electrons x Angstroem Tr[quadrupol] -14252.384353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -3.006510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29410E-02 rms(broyden)= 0.29408E-02 rms(prec ) = 0.42842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 19.9210 11.4265 3.4654 2.1546 2.1546 2.6106 2.1686 1.8260 1.3164 1.3164 0.9812 0.7627 0.7627 0.8657 0.8657 0.7631 0.7631 0.6646 0.5996 0.5996 0.6060 0.0238 0.4577 0.4577 0.3811 0.3811 0.3777 0.1660 0.1707 0.1741 0.1916 0.2071 0.2205 0.3296 0.3149 0.3107 0.2972 0.2751 0.2415 0.2456 0.2537 0.2591 0.2634 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64547566 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.63970990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37111305 PAW double counting = 61747.45319686 -60126.16895792 entropy T*S EENTRO = -0.00015437 eigenvalues EBANDS = -2542.59399748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83971822 eV energy without entropy = -417.83956385 energy(sigma->0) = -417.83966676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) :-0.3256743E-04 (-0.1212996E-06) number of electron 674.0000011 magnetization -0.0096668 augmentation part 200.2254242 magnetization -0.0074386 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.118599 electrons x Angstroem Tr[quadrupol] -14252.242086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -5.891098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39951E-02 rms(broyden)= 0.39950E-02 rms(prec ) = 0.58811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 12.6027 5.0332 3.2112 2.6089 1.7420 1.7420 2.2018 1.7126 1.2460 1.2460 0.9886 0.9886 0.8044 0.8044 0.6597 0.6597 0.7390 0.0168 0.6172 0.5504 0.5504 0.4085 0.4085 0.3833 0.3628 0.1660 0.1756 0.1707 0.1916 0.1916 0.3339 0.3257 0.3106 0.2928 0.2702 0.2638 0.2530 0.2411 0.2489 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.76087390 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.68882535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37129610 PAW double counting = 61747.44790696 -60126.16375062 entropy T*S EENTRO = -0.00015622 eigenvalues EBANDS = -2539.66041144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83975079 eV energy without entropy = -417.83959457 energy(sigma->0) = -417.83969871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5948 total energy-change (2. order) :-0.8461376E-04 (-0.3362666E-06) number of electron 674.0000011 magnetization -0.0098237 augmentation part 200.2253509 magnetization -0.0069546 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.120276 electrons x Angstroem Tr[quadrupol] -14252.166603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -7.409870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65300E-02 rms(broyden)= 0.65299E-02 rms(prec ) = 0.96135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 12.6058 5.0045 3.2027 2.6232 1.7766 1.7766 2.2099 1.7121 1.2488 1.2488 0.9974 0.9974 0.8634 0.8151 0.6427 0.6427 0.7175 0.0069 0.6143 0.5580 0.5580 0.4080 0.4080 0.3745 0.3424 0.3424 0.1661 0.1751 0.1707 0.1928 0.1928 0.3405 0.3269 0.3093 0.2923 0.2689 0.2637 0.2405 0.2456 0.2525 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.24209017 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.68821179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37119647 PAW double counting = 61747.46967362 -60126.18562234 entropy T*S EENTRO = -0.00016107 eigenvalues EBANDS = -2538.14211634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83983540 eV energy without entropy = -417.83967433 energy(sigma->0) = -417.83978171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4989 total energy-change (2. order) : 0.4250919E-04 (-0.1532112E-06) number of electron 674.0000011 magnetization -0.0102999 augmentation part 200.2254356 magnetization -0.0073903 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.116674 electrons x Angstroem Tr[quadrupol] -14252.419033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -2.314367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33336E-02 rms(broyden)= 0.33334E-02 rms(prec ) = 0.48892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 12.6066 4.9926 3.5021 2.6180 1.8725 1.8725 2.2126 1.7774 1.2367 1.2367 0.9476 0.9476 0.9097 0.8084 0.8084 0.6384 0.6384 0.0050 0.6533 0.5567 0.5567 0.4115 0.4115 0.3930 0.3930 0.1661 0.1746 0.1707 0.1918 0.1996 0.3578 0.3286 0.3286 0.3145 0.2960 0.2397 0.2458 0.2546 0.2616 0.2616 0.2693 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33761827 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.69037552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37120662 PAW double counting = 61747.46244410 -60126.17837068 entropy T*S EENTRO = -0.00015067 eigenvalues EBANDS = -2543.23548090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83979289 eV energy without entropy = -417.83964222 energy(sigma->0) = -417.83974267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3289 total energy-change (2. order) :-0.9276217E-04 (-0.3135035E-07) number of electron 674.0000011 magnetization -0.0082630 augmentation part 200.2253481 magnetization -0.0052685 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.118936 electrons x Angstroem Tr[quadrupol] -14252.275889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -5.198122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51451E-02 rms(broyden)= 0.51451E-02 rms(prec ) = 0.75344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 12.6053 4.8659 3.6590 2.5740 2.0176 2.0176 2.2118 1.8667 1.2462 1.2462 1.1519 0.8392 0.8392 0.8908 0.8908 0.6616 0.5899 0.5899 0.0050 0.5649 0.5392 0.4489 0.4489 0.4069 0.4069 0.3931 0.1661 0.1746 0.1706 0.3547 0.1917 0.3267 0.3267 0.3142 0.2141 0.2914 0.2460 0.2460 0.2368 0.2692 0.2645 0.2539 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.45384700 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.76939152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37140200 PAW double counting = 61747.43792982 -60126.15379555 entropy T*S EENTRO = -0.00015886 eigenvalues EBANDS = -2540.27303443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83988566 eV energy without entropy = -417.83972679 energy(sigma->0) = -417.83983270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3817 total energy-change (2. order) :-0.3914152E-04 (-0.6473225E-07) number of electron 674.0000011 magnetization -0.0069978 augmentation part 200.2253002 magnetization -0.0045084 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.119962 electrons x Angstroem Tr[quadrupol] -14252.204333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -6.674657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60044E-02 rms(broyden)= 0.60044E-02 rms(prec ) = 0.88162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 12.6192 4.4336 4.4336 2.1527 2.1527 2.5969 2.2266 1.8100 1.5706 1.2116 1.2116 0.8693 0.8693 0.8999 0.8999 0.5441 0.5441 0.6995 0.6148 0.6148 0.5626 0.5626 0.0044 0.4059 0.4059 0.3863 0.3703 0.3703 0.1661 0.1734 0.1707 0.1931 0.1931 0.1923 0.3374 0.3205 0.3121 0.2911 0.2700 0.2645 0.2516 0.2516 0.2426 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97730480 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.80378648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37150405 PAW double counting = 61747.44534738 -60126.16117423 entropy T*S EENTRO = -0.00015924 eigenvalues EBANDS = -2538.76227695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83992480 eV energy without entropy = -417.83976556 energy(sigma->0) = -417.83987172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2485 total energy-change (2. order) :-0.2340896E-04 (-0.6575436E-08) number of electron 674.0000011 magnetization -0.0039716 augmentation part 200.2252926 magnetization -0.0017838 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.120194 electrons x Angstroem Tr[quadrupol] -14252.167748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -7.404801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57744E-02 rms(broyden)= 0.57743E-02 rms(prec ) = 0.84858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 12.0032 5.3851 4.5997 2.1551 2.1551 1.7866 1.6515 1.4780 1.4780 0.8497 0.8497 0.9621 0.8994 0.8994 0.7597 0.0042 0.4540 0.4540 0.6631 0.6179 0.5324 0.4122 0.3971 0.3971 0.1658 0.1707 0.1882 0.1882 0.1942 0.3599 0.3599 0.3445 0.3205 0.3056 0.2816 0.2691 0.2597 0.2506 0.2426 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.24715968 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.83691210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37161070 PAW double counting = 61747.43341615 -60126.14927365 entropy T*S EENTRO = -0.00016054 eigenvalues EBANDS = -2537.99910433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83994821 eV energy without entropy = -417.83978767 energy(sigma->0) = -417.83989469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2933 total energy-change (2. order) :-0.3785034E-04 (-0.2287163E-07) number of electron 674.0000011 magnetization -0.0045185 augmentation part 200.2252870 magnetization -0.0031203 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.119828 electrons x Angstroem Tr[quadrupol] -14252.150259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -7.739734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47840E-02 rms(broyden)= 0.47839E-02 rms(prec ) = 0.70359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 12.0141 5.2170 5.2170 2.2930 2.1028 1.7164 1.7164 1.6690 1.6690 1.1835 0.7902 0.7902 0.9245 0.7872 0.7872 0.7156 0.4586 0.4586 0.0045 0.6276 0.5312 0.4910 0.3974 0.3974 0.4050 0.1658 0.1707 0.1897 0.1897 0.1945 0.3568 0.3391 0.3252 0.3059 0.2982 0.2537 0.2537 0.2690 0.2664 0.2426 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91222940 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.89153701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37176990 PAW double counting = 61747.41545880 -60126.13140607 entropy T*S EENTRO = -0.00015665 eigenvalues EBANDS = -2537.60966030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83998606 eV energy without entropy = -417.83982941 energy(sigma->0) = -417.83993384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5217 total energy-change (2. order) :-0.5129116E-04 (-0.1843685E-06) number of electron 674.0000011 magnetization -0.0034801 augmentation part 200.2253203 magnetization -0.0020578 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.118917 electrons x Angstroem Tr[quadrupol] -14252.188239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -6.971329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32376E-02 rms(broyden)= 0.32375E-02 rms(prec ) = 0.47350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 12.0298 5.3569 5.3569 2.5637 2.0711 1.6602 1.6602 1.7430 1.7430 1.1935 0.7963 0.7963 0.9294 0.7695 0.7695 0.7435 0.4604 0.4604 0.0045 0.6255 0.5377 0.5329 0.3964 0.3964 0.4090 0.1658 0.1707 0.1910 0.1910 0.1944 0.3499 0.3499 0.3462 0.3224 0.3058 0.2870 0.2262 0.2690 0.2609 0.2506 0.2428 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68064085 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.95272470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37189969 PAW double counting = 61747.36088873 -60126.07695161 entropy T*S EENTRO = -0.00015394 eigenvalues EBANDS = -2538.31695224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84003735 eV energy without entropy = -417.83988340 energy(sigma->0) = -417.83998603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.2337882E-04 (-0.6480201E-07) number of electron 674.0000011 magnetization -0.0029294 augmentation part 200.2253297 magnetization -0.0017538 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.118392 electrons x Angstroem Tr[quadrupol] -14252.206736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -6.587313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23710E-02 rms(broyden)= 0.23709E-02 rms(prec ) = 0.34567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 12.0376 5.4730 5.4730 2.5321 2.0795 1.6332 1.6332 1.7231 1.7231 1.1587 0.8311 0.8311 0.9050 0.7903 0.7903 0.7475 0.0043 0.4458 0.4458 0.6192 0.6192 0.6051 0.5337 0.3906 0.3906 0.4024 0.3864 0.1658 0.1706 0.1915 0.1915 0.1943 0.3463 0.2148 0.3202 0.3267 0.3046 0.2834 0.2617 0.2692 0.2428 0.2481 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06466062 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.97530055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37196012 PAW double counting = 61747.34950956 -60126.06560626 entropy T*S EENTRO = -0.00015078 eigenvalues EBANDS = -2538.67844932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84006073 eV energy without entropy = -417.83990995 energy(sigma->0) = -417.84001047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2993 total energy-change (2. order) :-0.3633402E-05 (-0.3065965E-07) number of electron 674.0000011 magnetization -0.0029294 augmentation part 200.2253297 magnetization -0.0017538 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.118174 electrons x Angstroem Tr[quadrupol] -14252.207107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction -6.575151 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07682396 Ewald energy TEWEN = 357007.14268257 -Hartree energ DENC = -406911.98631610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37198781 PAW double counting = 61747.35055145 -60126.06668825 entropy T*S EENTRO = -0.00015011 eigenvalues EBANDS = -2538.67958901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84006436 eV energy without entropy = -417.83991425 energy(sigma->0) = -417.84001432 -------------------------------------------------------------------------------------------------------- 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 -73.8356 2 -73.8370 3 -73.8356 4 -73.8373 5 -73.8239 6 -73.8106 7 -73.8210 8 -73.8270 9 -73.8421 10 -73.8300 11 -73.8448 12 -73.8136 13 -73.8365 14 -73.8401 15 -73.8450 16 -73.8334 17 -74.3646 18 -74.3664 19 -74.3497 20 -74.3395 21 -74.3671 22 -74.3613 23 -74.3472 24 -74.3631 25 -74.3317 26 -74.3569 27 -74.3564 28 -74.3601 29 -74.3686 30 -74.3659 31 -74.3620 32 -74.3267 33 -74.3639 34 -74.3533 35 -74.3684 36 -74.3707 37 -74.3653 38 -74.3611 39 -74.3618 40 -74.3683 41 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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) -37.83840 E6 (eV) : -20.0172 E8 (eV) : -17.8212 % 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 392445.75426392266.02487************ -225.84938 -157.55263 130.93944 Hartree402756.31863402576.71290************ -192.48600 -136.90264 97.12798 E(xc) -2991.80669 -2991.61994 -3010.01891 -0.11433 -0.16437 0.08423 Local ************************813968.53613 417.35412 298.10542 -223.12629 n-local 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of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.740E-01 -.571E+00 0.288E+04 0.597E-01 0.560E+00 -.288E+04 0.126E-01 0.140E-01 -.105E+01 0.133E-03 -.140E-02 -.383E-01 0.340E+00 0.605E+00 0.288E+04 -.349E+00 -.586E+00 -.288E+04 0.960E-02 -.150E-01 -.988E+00 -.288E-03 0.476E-03 -.390E-01 0.146E+01 -.563E+00 0.288E+04 -.142E+01 0.546E+00 -.288E+04 -.382E-01 0.219E-01 -.103E+01 0.113E-02 -.760E-03 -.387E-01 0.142E+01 0.118E+01 0.288E+04 -.143E+01 -.114E+01 -.287E+04 -.719E-03 -.406E-01 -.103E+01 0.202E-03 0.181E-02 -.389E-01 -.438E+00 -.645E+00 0.288E+04 0.407E+00 0.617E+00 -.288E+04 0.306E-01 0.306E-01 -.106E+01 -.428E-03 -.944E-03 -.371E-01 0.661E+00 0.288E+01 0.288E+04 -.652E+00 -.278E+01 -.288E+04 -.940E-02 -.104E+00 -.104E+01 0.530E-03 0.141E-02 -.374E-01 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-.177E+02 0.516E-03 -.125E-03 0.224E-01 ----------------------------------------------------------------------------------------------- -.379E+02 -.169E+02 0.314E+02 -.654E-12 -.277E-12 -.341E-11 0.379E+02 0.169E+02 -.261E+02 0.186E-02 -.215E-02 -.527E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96005 6.34591 0.05041 -0.001535 0.001276 0.008468 9.57538 8.74810 0.04995 0.000224 0.004395 0.002053 8.19016 6.34665 0.05750 -0.001953 0.004028 0.031242 6.80356 8.74764 0.05764 -0.003301 -0.002150 0.035365 12.34501 3.94528 0.05032 -0.001109 0.002426 -0.001522 10.96081 1.54739 0.04963 0.000876 -0.000191 0.014912 9.57653 3.94578 0.05187 -0.003213 0.005272 0.018608 2.64460 1.54658 0.04653 0.002642 0.003189 -0.007543 15.11865 8.74781 0.05809 0.006850 -0.000150 0.037930 13.73097 6.34689 0.05466 0.003101 0.007667 0.010887 12.34527 8.74715 0.05445 0.000717 0.004761 0.013808 5.41792 6.34657 0.05469 0.002853 0.003064 0.040141 8.19008 1.54628 0.05145 -0.001427 0.003544 0.015865 6.80437 3.94595 0.05847 0.002838 0.006704 0.029943 5.41677 1.54532 0.05501 0.003357 0.001813 0.010273 4.03086 3.94463 0.05502 0.006529 0.004973 0.007280 12.34607 7.14483 2.35039 -0.002874 -0.003534 -0.048165 10.95955 4.74313 2.35103 -0.013216 -0.003637 -0.035343 9.57259 7.14824 2.34997 -0.001549 -0.003620 -0.037441 13.73506 4.74511 2.34721 -0.020729 -0.004572 -0.068912 10.95959 9.54481 2.35306 -0.001226 -0.007572 -0.040399 4.03345 2.34447 2.35081 -0.013973 -0.011964 -0.064314 8.18977 9.54578 2.34582 -0.001040 -0.011130 -0.032784 12.34695 2.34194 2.34741 -0.022542 -0.017077 -0.055654 8.18259 4.74807 2.35964 0.016008 0.000902 -0.030494 6.79739 7.14044 2.36545 0.005295 0.012027 -0.001193 5.41650 4.74610 2.36109 0.006176 -0.002013 -0.055684 15.12210 7.14123 2.36046 -0.002275 0.011899 -0.022683 9.57390 2.34391 2.35113 0.009744 -0.015395 -0.042084 13.73055 9.54291 2.35142 0.001276 0.001576 -0.031817 6.79971 2.34476 2.35372 0.018422 -0.013011 -0.047492 16.50427 9.53503 2.35984 0.001082 -0.007693 -0.016299 5.42056 3.13762 4.61119 0.005249 -0.024817 -0.052107 4.02699 5.53643 4.60888 -0.004298 -0.014567 -0.006818 2.63759 3.13664 4.59595 -0.044290 -0.022144 -0.066141 12.34045 5.53304 4.59871 -0.019392 -0.008688 -0.040539 6.80571 0.74069 4.60625 0.005801 -0.002263 -0.012918 10.95731 7.93509 4.60527 0.003074 -0.002740 -0.019950 4.02774 0.73799 4.60335 -0.005440 -0.002728 -0.018385 13.72987 7.94218 4.60604 -0.007203 0.003569 -0.016306 9.57135 5.53301 4.60971 -0.016411 0.009219 -0.005830 8.19216 3.14156 4.60945 0.011715 -0.005134 -0.025276 6.79527 5.54234 4.63485 0.002209 -0.030812 0.003240 10.95534 3.13766 4.61251 -0.007689 -0.016187 -0.020724 8.18820 7.93921 4.60861 -0.000208 -0.007497 0.003818 1.25369 0.73707 4.60158 -0.011084 -0.026712 -0.008872 5.41672 7.91754 4.64793 -0.012134 0.004951 0.020875 9.57559 0.73973 4.60224 0.012822 -0.019035 -0.009021 6.81236 3.90531 6.90546 0.000396 -0.041786 0.031063 5.41513 1.52199 6.90076 -0.004907 -0.037308 0.034861 4.01022 3.89468 6.86861 -0.036670 -0.030470 -0.009430 8.18487 1.52830 6.91174 0.010906 -0.014192 0.036442 5.39654 6.30390 6.94182 0.035716 -0.001175 -0.044688 15.10487 8.74654 6.89653 -0.011461 -0.007944 0.060542 13.69933 6.33314 6.87545 -0.022850 -0.014544 0.007903 12.33760 8.73437 6.89934 -0.006437 0.000345 0.030736 2.64050 1.52494 6.89945 -0.023813 -0.031140 0.025979 12.33605 3.92564 6.90183 -0.017767 -0.005622 0.036396 10.95661 1.53047 6.90338 -0.004497 -0.004680 0.045337 9.57245 3.92547 6.93109 -0.007975 -0.009643 0.077062 9.57038 8.72748 6.89932 -0.010577 -0.011261 0.034510 8.19905 6.32517 6.91735 -0.002578 0.029197 -0.064559 6.80879 8.73841 6.90294 -0.000471 -0.011726 0.059262 10.95376 6.32718 6.90287 -0.026123 0.000824 0.038057 8.79368 3.22390 9.22576 -0.034150 -0.058185 0.580460 8.33342 5.60970 9.06930 0.063505 0.163105 -0.713841 5.61904 5.13086 9.42404 0.054977 0.017800 0.151110 5.41419 6.70234 9.48935 0.142604 0.319654 0.356995 8.37548 5.74767 10.05446 -0.231411 -0.257985 0.685827 5.06005 5.89899 9.08024 -0.106115 0.075742 -0.087619 8.79519 3.26565 10.24862 0.478712 -0.124976 -0.763669 6.49818 4.07398 10.30550 -0.705783 0.231736 -0.450642 7.83563 4.40971 10.81588 0.558018 0.014011 0.479908 ----------------------------------------------------------------------------------- total drift: 0.000448 -0.000275 0.018717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6784624545 eV energy without entropy= -455.6783123472 energy(sigma->0) = -455.67841242 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.213 7.202 7.790 5 0.375 0.213 7.204 7.791 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.213 7.201 7.790 10 0.375 0.213 7.203 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 7.202 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.213 7.202 7.790 17 0.365 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 7.196 7.833 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.197 7.835 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 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.366 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 7.839 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 7.216 7.806 50 0.376 0.216 7.203 7.795 51 0.376 0.215 7.216 7.807 52 0.377 0.219 7.203 7.798 53 0.358 0.245 7.166 7.770 54 0.375 0.214 7.210 7.799 55 0.374 0.213 7.213 7.800 56 0.377 0.216 7.202 7.794 57 0.376 0.217 7.201 7.794 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.794 60 0.379 0.221 7.208 7.808 61 0.376 0.216 7.201 7.794 62 0.380 0.220 7.219 7.819 63 0.374 0.213 7.209 7.797 64 0.376 0.217 7.202 7.794 65 1.096 0.592 0.310 1.998 66 1.149 0.667 0.341 2.157 67 1.118 0.707 0.334 2.159 68 1.181 0.636 0.358 2.175 69 0.151 0.632 0.000 0.784 70 0.147 0.641 0.000 0.788 71 0.150 0.634 0.000 0.784 72 0.152 0.632 0.000 0.784 73 0.516 0.677 0.103 1.296 -------------------------------------------------- tot 29.35 21.46 462.29 513.10 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 -0.000 66 0.000 0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5644.054 User time (sec): 4575.530 System time (sec): 1068.524 Elapsed time (sec): 5654.199 Maximum memory used (kb): 214984. Average memory used (kb): N/A Minor page faults: 181163 Major page faults: 0 Voluntary context switches: 3486