vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 08:42:07 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 22 2.80 23 2.80 9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 23 2.78 43 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 51 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 35 2.77 33 2.77 46 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77 19 2.78 64 2.79 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77 23 2.78 61 2.79 63 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.79 28 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.62 67 2.77 51 2.79 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80 54 2.81 34 2.81 63 2.81 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 1.00 60 2.53 66 0.459 0.586 0.311- 69 1.04 62 2.24 67 0.239 0.534 0.325- 70 1.02 68 1.60 72 1.60 53 2.77 68 0.138 0.699 0.328- 70 0.98 67 1.60 53 2.62 69 0.455 0.596 0.347- 66 1.04 70 0.149 0.616 0.312- 68 0.98 67 1.02 71 0.626 0.340 0.352- 65 1.00 72 0.371 0.427 0.355- 67 1.60 73 0.479 0.458 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658123850 0.660980090 0.001692520 0.408142470 0.911208800 0.001653950 0.408237100 0.661099580 0.002036620 0.158162240 0.911088820 0.002055330 0.908051040 0.410967130 0.001653110 0.908109140 0.161207990 0.001688740 0.658298650 0.411053120 0.001782050 0.158044180 0.161164620 0.001490630 0.908224650 0.911130610 0.002082750 0.908004740 0.661159910 0.001855860 0.658020060 0.911111890 0.001859100 0.158246160 0.661078500 0.001968020 0.658223210 0.161129170 0.001757350 0.408297390 0.411087820 0.002063780 0.408174710 0.161005970 0.001867860 0.158240570 0.410922610 0.001852730 0.741556990 0.744124690 0.080728820 0.741476130 0.493975220 0.080794120 0.491215360 0.744501780 0.080759610 0.991661000 0.494184070 0.080538750 0.491552440 0.994044770 0.080855590 0.241715970 0.244077530 0.080685890 0.241696330 0.994133360 0.080610650 0.991658940 0.243738600 0.080596680 0.490946890 0.494564110 0.081130830 0.241290870 0.743802630 0.081449130 0.241510370 0.494310730 0.081091550 0.992090230 0.743881330 0.081190530 0.741697810 0.243980880 0.080777860 0.741561600 0.993921500 0.080827290 0.491479330 0.244104820 0.080855050 0.992237990 0.992953450 0.081191420 0.325761030 0.326527050 0.158531100 0.074960070 0.576450700 0.158581890 0.074299840 0.326458460 0.157960260 0.824840150 0.576203070 0.158156680 0.575410190 0.077163700 0.158518800 0.575193420 0.826439080 0.158456910 0.324879710 0.076862440 0.158394430 0.824771750 0.827258060 0.158504280 0.575073010 0.576353390 0.158671390 0.575568980 0.327139650 0.158591160 0.324503600 0.576947920 0.159557170 0.824758230 0.326676930 0.158729660 0.325204210 0.826853680 0.158659510 0.074798540 0.076508710 0.158370710 0.076248760 0.824591950 0.160135390 0.825432030 0.076866380 0.158405820 0.411363790 0.406253300 0.237740410 0.409370340 0.158199380 0.237631040 0.158812410 0.405196630 0.236276720 0.658876080 0.159069560 0.238016530 0.158926140 0.656317540 0.238820800 0.906948180 0.910878520 0.237591970 0.905730540 0.659466980 0.236622990 0.657962610 0.909732380 0.237562130 0.158752550 0.158534030 0.237552990 0.908134440 0.408827770 0.237673960 0.908546210 0.159401790 0.237756110 0.659005440 0.408837550 0.238780390 0.408742720 0.908885880 0.237571660 0.410090900 0.658866710 0.238038520 0.159172640 0.909999640 0.237805070 0.658316710 0.658998250 0.237708070 0.624930210 0.334790170 0.317986050 0.458666780 0.586434330 0.311223950 0.239155400 0.534356860 0.324886930 0.137993770 0.699371610 0.327719790 0.454857350 0.596440040 0.346714800 0.148591100 0.616077220 0.312481190 0.625540880 0.339786200 0.352314480 0.371263660 0.426745650 0.354717240 0.478761380 0.457854170 0.372918250 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) 0.65812385 0.66098009 0.00169252 0.40814247 0.91120880 0.00165395 0.40823710 0.66109958 0.00203662 0.15816224 0.91108882 0.00205533 0.90805104 0.41096713 0.00165311 0.90810914 0.16120799 0.00168874 0.65829865 0.41105312 0.00178205 0.15804418 0.16116462 0.00149063 0.90822465 0.91113061 0.00208275 0.90800474 0.66115991 0.00185586 0.65802006 0.91111189 0.00185910 0.15824616 0.66107850 0.00196802 0.65822321 0.16112917 0.00175735 0.40829739 0.41108782 0.00206378 0.40817471 0.16100597 0.00186786 0.15824057 0.41092261 0.00185273 0.74155699 0.74412469 0.08072882 0.74147613 0.49397522 0.08079412 0.49121536 0.74450178 0.08075961 0.99166100 0.49418407 0.08053875 0.49155244 0.99404477 0.08085559 0.24171597 0.24407753 0.08068589 0.24169633 0.99413336 0.08061065 0.99165894 0.24373860 0.08059668 0.49094689 0.49456411 0.08113083 0.24129087 0.74380263 0.08144913 0.24151037 0.49431073 0.08109155 0.99209023 0.74388133 0.08119053 0.74169781 0.24398088 0.08077786 0.74156160 0.99392150 0.08082729 0.49147933 0.24410482 0.08085505 0.99223799 0.99295345 0.08119142 0.32576103 0.32652705 0.15853110 0.07496007 0.57645070 0.15858189 0.07429984 0.32645846 0.15796026 0.82484015 0.57620307 0.15815668 0.57541019 0.07716370 0.15851880 0.57519342 0.82643908 0.15845691 0.32487971 0.07686244 0.15839443 0.82477175 0.82725806 0.15850428 0.57507301 0.57635339 0.15867139 0.57556898 0.32713965 0.15859116 0.32450360 0.57694792 0.15955717 0.82475823 0.32667693 0.15872966 0.32520421 0.82685368 0.15865951 0.07479854 0.07650871 0.15837071 0.07624876 0.82459195 0.16013539 0.82543203 0.07686638 0.15840582 0.41136379 0.40625330 0.23774041 0.40937034 0.15819938 0.23763104 0.15881241 0.40519663 0.23627672 0.65887608 0.15906956 0.23801653 0.15892614 0.65631754 0.23882080 0.90694818 0.91087852 0.23759197 0.90573054 0.65946698 0.23662299 0.65796261 0.90973238 0.23756213 0.15875255 0.15853403 0.23755299 0.90813444 0.40882777 0.23767396 0.90854621 0.15940179 0.23775611 0.65900544 0.40883755 0.23878039 0.40874272 0.90888588 0.23757166 0.41009090 0.65886671 0.23803852 0.15917264 0.90999964 0.23780507 0.65831671 0.65899825 0.23770807 0.62493021 0.33479017 0.31798605 0.45866678 0.58643433 0.31122395 0.23915540 0.53435686 0.32488693 0.13799377 0.69937161 0.32771979 0.45485735 0.59644004 0.34671480 0.14859110 0.61607722 0.31248119 0.62554088 0.33978620 0.35231448 0.37126366 0.42674565 0.35471724 0.47876138 0.45785417 0.37291825 position of ions in cartesian coordinates (Angst): 10.96066141 6.34642410 0.04917179 9.57627326 8.74900405 0.04805124 8.19085480 6.34757138 0.05916873 6.80410275 8.74785206 0.05971230 12.34564476 3.94591567 0.04802683 10.96176195 1.54784431 0.04906197 9.57714208 3.94674131 0.05177285 2.64562755 1.54742789 0.04330640 15.12020011 8.74825331 0.06050891 13.73206226 6.34815064 0.05391721 12.34610348 8.74807357 0.05401134 5.41911380 6.34736898 0.05717573 8.19086510 1.54708752 0.05105526 6.80559588 3.94707448 0.05995779 5.41791985 1.54590461 0.05426584 4.03232550 3.94548821 0.05382628 12.34658397 7.14473996 2.34536704 10.95899675 4.74292083 2.34726416 9.57316214 7.14836061 2.34626157 13.73392872 4.74492611 2.33984505 10.96022806 9.54435660 2.34905002 4.03291164 2.34351918 2.34411982 8.19058986 9.54520720 2.34193392 12.34557428 2.34026493 2.34152806 8.18466901 4.74857508 2.35704640 6.79839902 7.14164769 2.36629379 5.41778706 4.74614224 2.35590522 15.12287148 7.14240333 2.35878083 9.57562371 2.34259119 2.34679177 13.73137086 9.54317301 2.34822783 6.80216391 2.34378120 2.34903433 16.50522819 9.53387825 2.35880669 5.42176536 3.13516121 4.60571103 4.02659952 5.53481212 4.60718661 2.63346048 3.13450264 4.58912675 12.33907103 5.53243449 4.59483323 6.80726730 0.74089004 4.60535369 10.95843357 7.93508454 4.60355563 4.02799131 0.73799748 4.60174044 13.73002312 7.94294800 4.60493185 9.57076142 5.53387779 4.60978680 8.19475663 3.14104311 4.60745592 6.79601959 5.53958620 4.63552084 10.95492745 3.13660029 4.61147968 8.18912692 7.93906533 4.60944165 1.25340591 0.73460113 4.60105132 5.41644537 7.91734925 4.65231953 9.57758585 0.73803531 4.60207135 6.81279283 3.90065566 6.90693264 5.41561749 1.51895703 6.90375518 4.00692375 3.89051001 6.86440892 8.18668607 1.52731210 6.91495459 5.40026053 6.30165645 6.93832058 15.10465057 8.74583286 6.90262010 13.69746377 6.33189592 6.87446889 12.33781930 8.73482815 6.90175318 2.63889864 1.52217019 6.90148764 12.33470998 3.92537453 6.90500211 10.95659512 1.53050202 6.90738877 9.57269629 3.92546843 6.93714657 9.57005118 8.72670045 6.90203005 8.19902989 6.32613240 6.91559346 6.80926714 8.73739426 6.90881117 10.95181340 6.32739539 6.90599309 8.78442983 3.21449985 9.23826214 8.33606055 5.63067030 9.04180681 5.61367142 5.13064660 9.43874936 5.40685350 6.71504166 9.52105078 8.34929193 5.72674049 10.07290166 5.06260684 5.91528758 9.07833267 8.81889550 3.26246941 10.23558587 6.48180505 4.09741370 10.30539185 7.84606983 4.39610327 10.83417511 -------------------------------------------------------------------------------------------------------- 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 4537 (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) : 0.4232923E+04 (-0.2539386E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.234207 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 = 1353.65750176 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407295.16105743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39738478 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00260894 eigenvalues EBANDS = 2477.60794998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.92284718 eV energy without entropy = 4232.92545612 energy(sigma->0) = 4232.92371682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4336777E+04 (-0.3934784E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.234207 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 = 1353.65750176 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407295.16105743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39738478 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00287491 eigenvalues EBANDS = -1859.16847576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.85384453 eV energy without entropy = -103.85096963 energy(sigma->0) = -103.85288623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3229156E+03 (-0.3022927E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.234207 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 = 1353.65750176 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407295.16105743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39738478 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00981110 eigenvalues EBANDS = -2182.09672777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76941054 eV energy without entropy = -426.77922163 energy(sigma->0) = -426.77268090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8525856E+01 (-0.8418295E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.234207 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 = 1353.65750176 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407295.16105743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39738478 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01339159 eigenvalues EBANDS = -2190.62616461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.29526688 eV energy without entropy = -435.30865848 energy(sigma->0) = -435.29973075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.3028965E+00 (-0.3017909E+00) number of electron 674.0000010 magnetization 69.7880217 augmentation part 188.6786692 magnetization 54.5919092 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14249.234207 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) = 0.99415E+01 rms(broyden)= 0.99411E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750176 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407295.16105743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39738478 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01365472 eigenvalues EBANDS = -2190.92932423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59816338 eV energy without entropy = -435.61181809 energy(sigma->0) = -435.60271495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5651439E+02 (-0.1139768E+02) number of electron 674.0000010 magnetization 66.3912510 augmentation part 198.5176239 magnetization 48.1520993 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.031167 electrons x Angstroem Tr[quadrupol] -14240.230585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.246949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67349E+01 rms(broyden)= 0.67347E+01 rms(prec ) = 0.69144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89930418 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406567.72471279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.63508314 PAW double counting = 52079.97863936 -50371.25133194 entropy T*S EENTRO = 0.00340930 eigenvalues EBANDS = -2779.19591961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.08377504 eV energy without entropy = -379.08718434 energy(sigma->0) = -379.08491148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9861 total energy-change (2. order) :-0.1132622E+03 (-0.1545102E+02) number of electron 674.0000010 magnetization 63.2523644 augmentation part 194.6276655 magnetization 52.7375339 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.286339 electrons x Angstroem Tr[quadrupol] -14264.839994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002399 eV added-field ion interaction -6.540411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88892E+01 rms(broyden)= 0.88890E+01 rms(prec ) = 0.98741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 1.4239 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.10957319 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407394.19484554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.03137979 PAW double counting = 57308.04190710 -55645.94856055 entropy T*S EENTRO = -0.00930657 eigenvalues EBANDS = -1998.94789424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.34599350 eV energy without entropy = -492.33668693 energy(sigma->0) = -492.34289131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.1130983E+03 (-0.5657836E+01) number of electron 674.0000010 magnetization 60.7807767 augmentation part 201.6759378 magnetization 45.5164220 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.018324 electrons x Angstroem Tr[quadrupol] -14250.794152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.254533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25653E+01 rms(broyden)= 0.25650E+01 rms(prec ) = 0.28027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 1.9697 0.6351 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39784086 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406779.33454357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.42623118 PAW double counting = 60509.36240249 -58882.04136576 entropy T*S EENTRO = -0.00206298 eigenvalues EBANDS = -2477.62797069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.24771515 eV energy without entropy = -379.24565217 energy(sigma->0) = -379.24702749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) :-0.7039528E+02 (-0.3170029E+01) number of electron 674.0000010 magnetization 59.6663871 augmentation part 198.8427757 magnetization 47.8607293 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -2.302474 electrons x Angstroem Tr[quadrupol] -14248.558715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155093 eV added-field ion interaction -31.982784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69515E+01 rms(broyden)= 0.69513E+01 rms(prec ) = 0.94075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 2.1044 0.7135 0.3215 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.51450628 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406781.69078845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19665154 PAW double counting = 61504.84665101 -59881.16309671 entropy T*S EENTRO = 0.01236048 eigenvalues EBANDS = -2508.93103527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.64299780 eV energy without entropy = -449.65535828 energy(sigma->0) = -449.64711796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.6318736E+02 (-0.1646774E+01) number of electron 674.0000010 magnetization 58.2316679 augmentation part 201.2929612 magnetization 41.4968986 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.647068 electrons x Angstroem Tr[quadrupol] -14254.327012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012249 eV added-field ion interaction 16.710605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34604E+01 rms(broyden)= 0.34601E+01 rms(prec ) = 0.43756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 2.1852 0.8106 0.3498 0.3421 0.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.35073911 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406862.07675407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17768620 PAW double counting = 61880.14958045 -60259.47999364 entropy T*S EENTRO = 0.00274113 eigenvalues EBANDS = -2414.15138640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45563392 eV energy without entropy = -386.45837505 energy(sigma->0) = -386.45654763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9788 total energy-change (2. order) : 0.9871123E+01 (-0.4744006E+00) number of electron 674.0000010 magnetization 57.1223759 augmentation part 201.0422123 magnetization 40.2655284 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.253138 electrons x Angstroem Tr[quadrupol] -14253.257184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001875 eV added-field ion interaction -6.537311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14897E+01 rms(broyden)= 0.14896E+01 rms(prec ) = 0.16892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7175 2.0459 0.7830 0.7830 0.3005 0.3005 0.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11319729 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406887.02447159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38559568 PAW double counting = 62167.34880951 -60548.52924360 entropy T*S EENTRO = 0.00386461 eigenvalues EBANDS = -2352.45401581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.58451059 eV energy without entropy = -376.58837520 energy(sigma->0) = -376.58579879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.4539673E+01 (-0.3966058E+00) number of electron 674.0000010 magnetization 55.6068992 augmentation part 200.8428445 magnetization 39.2480226 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.292876 electrons x Angstroem Tr[quadrupol] -14252.350178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002509 eV added-field ion interaction -7.563559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13853E+01 rms(broyden)= 0.13852E+01 rms(prec ) = 0.14870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 2.0624 0.9143 0.7371 0.4690 0.3120 0.3120 0.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.08631521 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406870.72058811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.77207788 PAW double counting = 61868.87071439 -60245.79037781 entropy T*S EENTRO = -0.00463127 eigenvalues EBANDS = -2373.90944763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.12418401 eV energy without entropy = -381.11955275 energy(sigma->0) = -381.12264026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10120 total energy-change (2. order) :-0.1762039E+01 (-0.1277486E+00) number of electron 674.0000010 magnetization 53.8920544 augmentation part 200.6464732 magnetization 38.1680535 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.161343 electrons x Angstroem Tr[quadrupol] -14253.167307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000762 eV added-field ion interaction -0.796991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12378E+01 rms(broyden)= 0.12377E+01 rms(prec ) = 0.12989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 2.1223 1.1467 0.6180 0.6180 0.3340 0.3340 0.2546 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85463112 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406894.15745882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38568194 PAW double counting = 61933.66018289 -60310.69475338 entropy T*S EENTRO = -0.00246588 eigenvalues EBANDS = -2357.50379392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88622273 eV energy without entropy = -382.88375686 energy(sigma->0) = -382.88540078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) :-0.5310022E+00 (-0.3428081E-01) number of electron 674.0000010 magnetization 51.3458758 augmentation part 200.5257021 magnetization 35.4165396 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.143898 electrons x Angstroem Tr[quadrupol] -14254.135969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 0.147856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87261E+00 rms(broyden)= 0.87260E+00 rms(prec ) = 0.88828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.1534 1.1205 0.6991 0.6367 0.6367 0.3239 0.3239 0.0927 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79963383 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406926.92828131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38430214 PAW double counting = 62079.20259333 -60457.70885563 entropy T*S EENTRO = -0.01317374 eigenvalues EBANDS = -2323.72519687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41722494 eV energy without entropy = -383.40405120 energy(sigma->0) = -383.41283369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.3659030E+01 (-0.5206660E-01) number of electron 674.0000010 magnetization 46.9460917 augmentation part 200.4711261 magnetization 31.2677422 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.222088 electrons x Angstroem Tr[quadrupol] -14254.694587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -9.048597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88231E+00 rms(broyden)= 0.88229E+00 rms(prec ) = 0.93821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 2.1475 1.2702 1.2702 0.5959 0.5959 0.0927 0.3163 0.3163 0.3255 0.2248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60234319 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406958.15668680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76082577 PAW double counting = 62106.67236863 -60486.04257741 entropy T*S EENTRO = -0.00217993 eigenvalues EBANDS = -2283.48210212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.07625535 eV energy without entropy = -387.07407542 energy(sigma->0) = -387.07552870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.5237833E+01 (-0.1482716E+00) number of electron 674.0000010 magnetization 41.8972402 augmentation part 200.3618355 magnetization 27.5521060 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.247652 electrons x Angstroem Tr[quadrupol] -14255.624885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction -14.523543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74752E+00 rms(broyden)= 0.74750E+00 rms(prec ) = 0.80688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 2.2255 2.2255 1.1652 0.6782 0.5600 0.5600 0.3284 0.3284 0.0927 0.2616 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.12704594 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406995.82373261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.70541651 PAW double counting = 61997.71285190 -60376.92452846 entropy T*S EENTRO = -0.00584737 eigenvalues EBANDS = -2242.67704707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.31408785 eV energy without entropy = -392.30824048 energy(sigma->0) = -392.31213873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12326 total energy-change (2. order) :-0.5707234E+01 (-0.2306057E+00) number of electron 674.0000010 magnetization 35.3891990 augmentation part 200.1899247 magnetization 22.3244777 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.236518 electrons x Angstroem Tr[quadrupol] -14256.658117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001637 eV added-field ion interaction -15.281925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60391E+00 rms(broyden)= 0.60389E+00 rms(prec ) = 0.63194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 3.6401 2.4588 0.9950 0.9950 0.5848 0.5848 0.3672 0.3249 0.3249 0.0927 0.2559 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.36882138 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407026.97034338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.29001518 PAW double counting = 61776.96556839 -60154.70156291 entropy T*S EENTRO = -0.01694582 eigenvalues EBANDS = -2214.52862843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02132227 eV energy without entropy = -398.00437645 energy(sigma->0) = -398.01567366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) :-0.5943559E+01 (-0.3470284E+00) number of electron 674.0000010 magnetization 31.8796753 augmentation part 200.0797866 magnetization 21.1684284 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.193541 electrons x Angstroem Tr[quadrupol] -14257.677858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001096 eV added-field ion interaction -11.927679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58586E+00 rms(broyden)= 0.58585E+00 rms(prec ) = 0.59563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 5.1156 2.3865 1.0118 1.0118 0.6413 0.5956 0.5956 0.0927 0.3292 0.3292 0.3381 0.2561 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72360855 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407045.16525719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.72790000 PAW double counting = 61525.78274081 -59901.69876964 entropy T*S EENTRO = -0.01689990 eigenvalues EBANDS = -2203.88995754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.96488161 eV energy without entropy = -403.94798171 energy(sigma->0) = -403.95924831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.3116695E+01 (-0.1211404E+00) number of electron 674.0000010 magnetization 27.9160204 augmentation part 200.0421354 magnetization 18.4643322 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.192721 electrons x Angstroem Tr[quadrupol] -14257.747479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001087 eV added-field ion interaction -10.727107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62053E+00 rms(broyden)= 0.62052E+00 rms(prec ) = 0.64145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 6.4026 2.3402 1.0368 1.0368 0.8438 0.6078 0.6078 0.0927 0.3640 0.3223 0.3223 0.2935 0.2496 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92418996 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407037.19939982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59789573 PAW double counting = 61484.01568979 -59859.72547505 entropy T*S EENTRO = -0.00554985 eigenvalues EBANDS = -2214.26068029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.08157621 eV energy without entropy = -407.07602636 energy(sigma->0) = -407.07972626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.2899634E+01 (-0.1183212E+00) number of electron 674.0000010 magnetization 23.0289228 augmentation part 200.0359110 magnetization 14.8155841 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.214379 electrons x Angstroem Tr[quadrupol] -14257.600840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -11.292976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58136E+00 rms(broyden)= 0.58135E+00 rms(prec ) = 0.60322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 8.4417 2.2432 1.2248 1.2248 0.9328 0.6386 0.6386 0.4911 0.0927 0.3251 0.3251 0.3446 0.2543 0.2121 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.35806276 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -407021.35467853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29084196 PAW double counting = 61467.87105198 -59843.65464806 entropy T*S EENTRO = -0.01199666 eigenvalues EBANDS = -2230.05159722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98121045 eV energy without entropy = -409.96921379 energy(sigma->0) = -409.97721156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.2563935E+01 (-0.1245847E+00) number of electron 674.0000010 magnetization 20.6514632 augmentation part 200.0556507 magnetization 14.6493174 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.207034 electrons x Angstroem Tr[quadrupol] -14257.344134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction -9.052945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56500E+00 rms(broyden)= 0.56499E+00 rms(prec ) = 0.57478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 9.2418 2.2064 1.3532 1.3532 0.8669 0.6698 0.6698 0.4727 0.0927 0.3749 0.3247 0.3247 0.2593 0.2593 0.2084 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59818433 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406992.44995195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93460280 PAW double counting = 61478.32842349 -59854.45567099 entropy T*S EENTRO = -0.02923170 eigenvalues EBANDS = -2261.04325442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54514514 eV energy without entropy = -412.51591343 energy(sigma->0) = -412.53540123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.1004870E+01 (-0.2339436E-01) number of electron 674.0000010 magnetization 19.7399734 augmentation part 200.0505715 magnetization 15.0365128 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.196714 electrons x Angstroem Tr[quadrupol] -14257.141185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -8.014783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56828E+00 rms(broyden)= 0.56827E+00 rms(prec ) = 0.57224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 9.2860 2.2114 1.3539 1.3539 0.8634 0.6723 0.6723 0.4661 0.3744 0.3244 0.3244 0.0927 0.2542 0.2542 0.2080 0.1741 0.0537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63646794 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406976.01540885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85427712 PAW double counting = 61484.79373722 -59861.09643045 entropy T*S EENTRO = -0.02800899 eigenvalues EBANDS = -2278.26640286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55001556 eV energy without entropy = -413.52200657 energy(sigma->0) = -413.54067923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.5368299E+00 (-0.4598267E-02) number of electron 674.0000010 magnetization 18.5735666 augmentation part 200.0528629 magnetization 14.3021126 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.193252 electrons x Angstroem Tr[quadrupol] -14257.062794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -7.297128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57484E+00 rms(broyden)= 0.57484E+00 rms(prec ) = 0.57981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 9.2288 2.2062 1.3585 1.3585 0.8597 0.6734 0.6734 0.2208 0.4586 0.3797 0.3243 0.3243 0.0927 0.2204 0.2204 0.2366 0.2349 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35416311 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406971.04055479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32913399 PAW double counting = 61460.92551656 -59837.06835445 entropy T*S EENTRO = -0.02527054 eigenvalues EBANDS = -2284.13323263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08684544 eV energy without entropy = -414.06157490 energy(sigma->0) = -414.07842193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.2187088E+00 (-0.3574705E-02) number of electron 674.0000010 magnetization 17.6056376 augmentation part 200.0458076 magnetization 13.8695480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.192583 electrons x Angstroem Tr[quadrupol] -14256.961488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001085 eV added-field ion interaction -7.271866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58716E+00 rms(broyden)= 0.58716E+00 rms(prec ) = 0.59330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0325 9.1877 2.2054 1.3622 1.3622 0.8563 0.6749 0.6749 0.4222 0.4523 0.3793 0.3235 0.3235 0.0927 0.2262 0.2262 0.2446 0.2342 0.2055 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.37943198 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406966.07350260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12862660 PAW double counting = 61431.34243755 -59807.28557521 entropy T*S EENTRO = -0.02120747 eigenvalues EBANDS = -2289.34751843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30555428 eV energy without entropy = -414.28434681 energy(sigma->0) = -414.29848513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.1196649E+00 (-0.1853321E-02) number of electron 674.0000010 magnetization 17.1287525 augmentation part 200.0403214 magnetization 13.8313704 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190058 electrons x Angstroem Tr[quadrupol] -14256.896783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction -7.176534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58890E+00 rms(broyden)= 0.58890E+00 rms(prec ) = 0.59461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 9.2871 2.2046 1.3550 1.3550 0.5391 0.5391 0.8581 0.6746 0.6746 0.4429 0.0927 0.3918 0.3256 0.3256 0.2866 0.2866 0.2515 0.2127 0.1999 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47479247 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406962.48956663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99929775 PAW double counting = 61418.78487946 -59794.67696008 entropy T*S EENTRO = -0.01693413 eigenvalues EBANDS = -2293.07248136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42521920 eV energy without entropy = -414.40828507 energy(sigma->0) = -414.41957449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.9661040E-01 (-0.5665589E-03) number of electron 674.0000010 magnetization 16.0857072 augmentation part 200.0378326 magnetization 13.0027495 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.187660 electrons x Angstroem Tr[quadrupol] -14256.866716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction -7.085979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58799E+00 rms(broyden)= 0.58799E+00 rms(prec ) = 0.59350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1263 9.9869 2.2012 1.5271 1.5271 1.3451 1.3451 0.8183 0.7007 0.7007 0.4862 0.4862 0.0927 0.3252 0.3252 0.3755 0.3401 0.2542 0.2542 0.2094 0.1859 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56537352 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406960.80430431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89231108 PAW double counting = 61415.61588024 -59791.51305617 entropy T*S EENTRO = -0.01417748 eigenvalues EBANDS = -2294.83560979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52182960 eV energy without entropy = -414.50765212 energy(sigma->0) = -414.51710378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.1107097E+00 (-0.8699151E-03) number of electron 674.0000010 magnetization 12.2485083 augmentation part 200.0346994 magnetization 9.5936973 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.181492 electrons x Angstroem Tr[quadrupol] -14256.790993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction -6.853071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58216E+00 rms(broyden)= 0.58216E+00 rms(prec ) = 0.58769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 11.7529 2.3750 2.3750 2.1908 1.3304 1.3304 0.8169 0.7149 0.7149 0.5461 0.5461 0.4777 0.0927 0.3257 0.3257 0.3562 0.2982 0.2570 0.2442 0.2096 0.1867 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79834810 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406956.92611994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75309615 PAW double counting = 61408.64341620 -59784.55133688 entropy T*S EENTRO = -0.00794904 eigenvalues EBANDS = -2298.91374720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63253929 eV energy without entropy = -414.62459025 energy(sigma->0) = -414.62988961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14601 total energy-change (2. order) :-0.1451499E+00 (-0.7123153E-02) number of electron 674.0000010 magnetization 6.7033246 augmentation part 200.0422797 magnetization 5.0214090 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.157962 electrons x Angstroem Tr[quadrupol] -14256.468399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -5.964573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50646E+00 rms(broyden)= 0.50646E+00 rms(prec ) = 0.51619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 13.9944 2.6593 2.6593 2.1471 1.3511 1.3511 0.8618 0.7645 0.7645 0.5732 0.5732 0.5392 0.0927 0.3260 0.3260 0.3605 0.3003 0.2695 0.2508 0.2095 0.2283 0.1864 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68708016 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406941.43564400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52558151 PAW double counting = 61385.00085448 -59760.94653083 entropy T*S EENTRO = 0.01112044 eigenvalues EBANDS = -2315.19190432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77768924 eV energy without entropy = -414.78880967 energy(sigma->0) = -414.78139605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15567 total energy-change (2. order) :-0.5638921E-01 (-0.1227081E-01) number of electron 674.0000010 magnetization 5.8834607 augmentation part 200.0742414 magnetization 4.9784787 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.104422 electrons x Angstroem Tr[quadrupol] -14255.816687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -3.008256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38691E+00 rms(broyden)= 0.38690E+00 rms(prec ) = 0.40504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 15.0831 2.4926 2.4926 2.0123 1.5081 1.5081 0.8561 0.8561 0.8709 0.5826 0.5826 0.4586 0.4586 0.0927 0.3260 0.3260 0.3606 0.3220 0.2543 0.2478 0.2095 0.1881 0.1848 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64380848 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406912.70733432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28523581 PAW double counting = 61388.62175444 -59764.87521385 entropy T*S EENTRO = 0.00272138 eigenvalues EBANDS = -2346.37680371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83407844 eV energy without entropy = -414.83679982 energy(sigma->0) = -414.83498557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14024 total energy-change (2. order) :-0.5277034E+00 (-0.4041256E-02) number of electron 674.0000010 magnetization 6.4780631 augmentation part 200.0750033 magnetization 5.6774190 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.079261 electrons x Angstroem Tr[quadrupol] -14255.333626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -2.046929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28777E+00 rms(broyden)= 0.28777E+00 rms(prec ) = 0.30645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 16.3869 2.7626 2.7626 2.0922 2.0922 1.4596 1.0230 1.0230 0.7198 0.6645 0.6645 0.5307 0.5307 0.0927 0.3992 0.3259 0.3259 0.3463 0.3048 0.2563 0.2459 0.2095 0.1867 0.1637 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60527017 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406893.84882451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56529902 PAW double counting = 61469.16280618 -59846.01707732 entropy T*S EENTRO = 0.00383357 eigenvalues EBANDS = -2365.40484223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36178180 eV energy without entropy = -415.36561537 energy(sigma->0) = -415.36305965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14460 total energy-change (2. order) :-0.9134888E+00 (-0.5662807E-02) number of electron 674.0000010 magnetization 4.6455747 augmentation part 200.1018893 magnetization 3.6418514 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.081734 electrons x Angstroem Tr[quadrupol] -14254.591170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -1.623058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23066E+00 rms(broyden)= 0.23066E+00 rms(prec ) = 0.24100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 19.0081 2.8818 2.8818 2.2753 2.2753 1.4697 1.0723 1.0723 0.6981 0.6981 0.6808 0.5462 0.5462 0.5115 0.0927 0.3260 0.3260 0.3601 0.3202 0.3004 0.2557 0.2461 0.2095 0.1866 0.1637 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02913020 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406864.86900211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39034148 PAW double counting = 61553.55367696 -59931.09155557 entropy T*S EENTRO = 0.00780429 eigenvalues EBANDS = -2393.86741912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27527055 eV energy without entropy = -416.28307484 energy(sigma->0) = -416.27787198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13717 total energy-change (2. order) :-0.4127742E+00 (-0.3549349E-02) number of electron 674.0000010 magnetization 3.1537241 augmentation part 200.1680756 magnetization 2.4665647 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.065513 electrons x Angstroem Tr[quadrupol] -14253.714024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -0.714547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14589E+00 rms(broyden)= 0.14588E+00 rms(prec ) = 0.15283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 20.5281 2.8381 2.8381 2.3136 2.3136 1.5011 1.0904 1.0904 0.7364 0.7364 0.6401 0.6401 0.5543 0.5543 0.0927 0.3260 0.3260 0.3759 0.3446 0.3159 0.2731 0.2567 0.2455 0.2095 0.1866 0.1638 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93771102 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406829.90108030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68250603 PAW double counting = 61593.14962932 -59971.34231215 entropy T*S EENTRO = 0.00402893 eigenvalues EBANDS = -2428.79028096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68804479 eV energy without entropy = -416.69207372 energy(sigma->0) = -416.68938777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.1982698E+00 (-0.1268455E-02) number of electron 674.0000010 magnetization 2.3755366 augmentation part 200.1994544 magnetization 2.0180393 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.030866 electrons x Angstroem Tr[quadrupol] -14253.165077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.533862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12034E+00 rms(broyden)= 0.12034E+00 rms(prec ) = 0.13035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 21.1609 2.8029 2.8029 2.3413 2.3413 1.5216 1.1210 1.1210 0.7891 0.7891 0.6269 0.6269 0.5576 0.5576 0.4438 0.0927 0.3259 0.3259 0.3615 0.3237 0.2908 0.2574 0.2458 0.2095 0.2228 0.1866 0.1706 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11849332 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406812.49191377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35638294 PAW double counting = 61599.15170653 -59977.62693760 entropy T*S EENTRO = 0.00275596 eigenvalues EBANDS = -2444.96855529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88631460 eV energy without entropy = -416.88907056 energy(sigma->0) = -416.88723325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.6885940E-01 (-0.5240707E-03) number of electron 674.0000010 magnetization 1.5506070 augmentation part 200.2115556 magnetization 1.3692580 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.004823 electrons x Angstroem Tr[quadrupol] -14252.911538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.326023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10987E+00 rms(broyden)= 0.10986E+00 rms(prec ) = 0.12497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 21.6300 2.7468 2.7468 2.4234 2.4234 1.5024 1.1748 1.1748 0.8492 0.8492 0.6443 0.5861 0.5861 0.5229 0.5229 0.0927 0.3260 0.3260 0.3738 0.3466 0.3031 0.3031 0.2558 0.2458 0.2095 0.1867 0.1639 0.1706 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32635989 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406803.03115372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23157542 PAW double counting = 61600.88110629 -59979.48055036 entropy T*S EENTRO = 0.00019861 eigenvalues EBANDS = -2455.45446345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95517400 eV energy without entropy = -416.95537261 energy(sigma->0) = -416.95524020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.6402829E-01 (-0.6386963E-03) number of electron 674.0000010 magnetization 1.2258096 augmentation part 200.2231623 magnetization 1.2291335 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.002872 electrons x Angstroem Tr[quadrupol] -14252.433948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.211299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77789E-01 rms(broyden)= 0.77787E-01 rms(prec ) = 0.80671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 21.9971 2.7092 2.7092 2.5131 2.5131 1.4964 1.3173 1.3173 0.8866 0.8866 0.6608 0.6608 0.6725 0.5424 0.5424 0.5539 0.0927 0.3260 0.3260 0.3731 0.3409 0.3069 0.2660 0.2563 0.2456 0.2095 0.1866 0.1712 0.1637 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44108442 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406788.29012307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07321931 PAW double counting = 61613.32564762 -59992.16782556 entropy T*S EENTRO = 0.00065142 eigenvalues EBANDS = -2469.97360974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01920228 eV energy without entropy = -417.01985371 energy(sigma->0) = -417.01941943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.2319760E+00 (-0.9444834E-03) number of electron 674.0000010 magnetization 1.2963120 augmentation part 200.2310964 magnetization 1.3425348 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.013938 electrons x Angstroem Tr[quadrupol] -14251.861720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -1.025304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69494E-01 rms(broyden)= 0.69492E-01 rms(prec ) = 0.74507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 22.4826 2.6805 2.6805 2.6221 2.6221 1.7029 1.7029 1.3231 0.9558 0.9558 0.6919 0.6919 0.7173 0.6053 0.5419 0.5419 0.0927 0.3260 0.3260 0.3734 0.3538 0.3123 0.3015 0.2560 0.2612 0.2455 0.2095 0.1866 0.1710 0.1639 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62707359 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406771.43999653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76716119 PAW double counting = 61621.29400583 -60000.26540624 entropy T*S EENTRO = -0.00049021 eigenvalues EBANDS = -2485.80527926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25117831 eV energy without entropy = -417.25068810 energy(sigma->0) = -417.25101491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12337 total energy-change (2. order) :-0.8032608E-01 (-0.1788590E-02) number of electron 674.0000010 magnetization 1.1718620 augmentation part 200.2279737 magnetization 1.1324775 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.028201 electrons x Angstroem Tr[quadrupol] -14251.220717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.990444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72812E-01 rms(broyden)= 0.72811E-01 rms(prec ) = 0.76937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 22.8272 2.6578 2.6578 2.8639 2.6026 1.8029 1.8029 1.1531 0.9697 0.9697 0.7056 0.7056 0.7043 0.5435 0.5435 0.5375 0.4958 0.0927 0.3863 0.3260 0.3260 0.3447 0.3082 0.2795 0.2095 0.2564 0.2435 0.2435 0.1866 0.1710 0.1639 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66191622 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406753.11776952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65049433 PAW double counting = 61616.16123296 -59995.04933075 entropy T*S EENTRO = -0.00093607 eigenvalues EBANDS = -2503.20886489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33150439 eV energy without entropy = -417.33056832 energy(sigma->0) = -417.33119236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) : 0.7713644E-03 (-0.4206276E-03) number of electron 674.0000010 magnetization 0.8867284 augmentation part 200.2288212 magnetization 0.8438674 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.033950 electrons x Angstroem Tr[quadrupol] -14250.975805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.193570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69245E-01 rms(broyden)= 0.69244E-01 rms(prec ) = 0.73147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 23.1188 3.4191 2.6443 2.6443 2.3358 1.8505 1.8505 1.0065 1.0065 0.9745 0.8473 0.8473 0.6363 0.6363 0.6411 0.5419 0.5419 0.0927 0.3260 0.3260 0.3845 0.3524 0.3163 0.2974 0.2620 0.2554 0.2456 0.2095 0.1866 0.1873 0.1709 0.1639 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45877903 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406745.30764513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62739200 PAW double counting = 61619.61334359 -59998.52473586 entropy T*S EENTRO = -0.00088745 eigenvalues EBANDS = -2510.76873252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33073302 eV energy without entropy = -417.32984557 energy(sigma->0) = -417.33043721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.3332784E-01 (-0.3618049E-03) number of electron 674.0000010 magnetization 0.6271448 augmentation part 200.2305158 magnetization 0.6156599 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.034109 electrons x Angstroem Tr[quadrupol] -14250.777528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.102086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63172E-01 rms(broyden)= 0.63171E-01 rms(prec ) = 0.67124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 23.2566 3.9625 2.6455 2.6455 2.3913 2.3913 1.5673 1.1108 1.1108 0.9824 0.9824 0.7538 0.6817 0.6817 0.6381 0.5481 0.5481 0.4601 0.0927 0.3260 0.3260 0.3799 0.3487 0.3075 0.2883 0.2555 0.2555 0.2458 0.2095 0.1866 0.1639 0.1646 0.1712 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55026353 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406738.74815532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57444291 PAW double counting = 61623.91579498 -60002.85946851 entropy T*S EENTRO = -0.00109018 eigenvalues EBANDS = -2517.36760159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36406086 eV energy without entropy = -417.36297068 energy(sigma->0) = -417.36369747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.5620771E-01 (-0.7498651E-03) number of electron 674.0000010 magnetization 0.3494212 augmentation part 200.2284664 magnetization 0.3509913 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.043456 electrons x Angstroem Tr[quadrupol] -14250.530890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.548497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47879E-01 rms(broyden)= 0.47878E-01 rms(prec ) = 0.50664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 23.2524 4.8813 2.6451 2.6451 2.5685 2.5685 1.4118 1.2788 1.2788 0.9894 0.9894 0.7406 0.7406 0.6592 0.6181 0.6181 0.5469 0.5469 0.0927 0.3260 0.3260 0.3886 0.3574 0.3323 0.3072 0.2768 0.2561 0.2461 0.2502 0.2095 0.1866 0.1710 0.1673 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10383075 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406731.80029285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52631114 PAW double counting = 61615.14603985 -59993.97488441 entropy T*S EENTRO = -0.00074785 eigenvalues EBANDS = -2523.99227853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42026858 eV energy without entropy = -417.41952073 energy(sigma->0) = -417.42001929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12444 total energy-change (2. order) :-0.1209118E+00 (-0.1165309E-02) number of electron 674.0000010 magnetization 0.2541504 augmentation part 200.2238415 magnetization 0.2655216 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.061300 electrons x Angstroem Tr[quadrupol] -14250.239122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.229127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30299E-01 rms(broyden)= 0.30299E-01 rms(prec ) = 0.31978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 23.1544 5.9579 2.7170 2.7170 2.6378 2.6378 1.4768 1.4768 1.3055 1.0095 1.0095 0.8052 0.8052 0.6527 0.6527 0.6246 0.5452 0.5452 0.5218 0.0927 0.3260 0.3260 0.3824 0.3520 0.3149 0.3060 0.2725 0.2561 0.2461 0.2486 0.2095 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.42314621 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406723.44370743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42249980 PAW double counting = 61601.84374593 -59980.48205835 entropy T*S EENTRO = -0.00053582 eigenvalues EBANDS = -2531.87602401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54118036 eV energy without entropy = -417.54064454 energy(sigma->0) = -417.54100175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11787 total energy-change (2. order) :-0.1103549E+00 (-0.5763385E-03) number of electron 674.0000010 magnetization 0.0017251 augmentation part 200.2194075 magnetization 0.0020612 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.072336 electrons x Angstroem Tr[quadrupol] -14250.093122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -3.594658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21862E-01 rms(broyden)= 0.21862E-01 rms(prec ) = 0.23169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 23.2445 7.7844 2.7686 2.7686 2.6395 2.6395 1.6479 1.6479 1.2446 1.0453 1.0453 0.8670 0.8670 0.6836 0.6836 0.5494 0.5494 0.5852 0.5852 0.0927 0.4086 0.3260 0.3260 0.3705 0.3534 0.3125 0.3024 0.2656 0.2562 0.2463 0.2471 0.2095 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05757250 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406719.54541318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32368890 PAW double counting = 61599.45562615 -59978.01073789 entropy T*S EENTRO = -0.00043174 eigenvalues EBANDS = -2535.50359329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65153524 eV energy without entropy = -417.65110351 energy(sigma->0) = -417.65139133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) :-0.1018837E+00 (-0.6371308E-03) number of electron 674.0000010 magnetization -0.0051070 augmentation part 200.2176496 magnetization 0.0256092 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.085233 electrons x Angstroem Tr[quadrupol] -14249.966575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -3.981274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17129E-01 rms(broyden)= 0.17128E-01 rms(prec ) = 0.18194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 23.3194 9.2330 2.6366 2.6366 2.6770 2.6770 2.0778 1.4049 1.4049 1.1172 1.1172 0.8998 0.8998 0.7051 0.7051 0.5989 0.5815 0.5815 0.5490 0.5490 0.0927 0.3851 0.3260 0.3260 0.3551 0.3325 0.3095 0.2954 0.2095 0.2652 0.2562 0.2465 0.2465 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67089710 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406716.08917837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22803162 PAW double counting = 61599.63968993 -59978.14336479 entropy T*S EENTRO = -0.00022707 eigenvalues EBANDS = -2538.63102067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75341893 eV energy without entropy = -417.75319186 energy(sigma->0) = -417.75334324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.5567147E-01 (-0.1372008E-03) number of electron 674.0000010 magnetization 0.0408389 augmentation part 200.2189356 magnetization 0.0611247 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.093120 electrons x Angstroem Tr[quadrupol] -14249.931471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -4.071863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11640E-01 rms(broyden)= 0.11640E-01 rms(prec ) = 0.12797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 23.3503 10.2628 2.7582 2.7582 2.6332 2.6332 2.3623 1.3579 1.3579 1.1715 1.1715 0.9198 0.9198 0.7064 0.7064 0.6467 0.6035 0.6035 0.5485 0.5485 0.0927 0.4156 0.3260 0.3260 0.3629 0.3629 0.3221 0.3047 0.2855 0.2095 0.2633 0.2562 0.2460 0.2469 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58026657 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406714.87352913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16990796 PAW double counting = 61605.30224939 -59983.83905597 entropy T*S EENTRO = -0.00018477 eigenvalues EBANDS = -2539.72049778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80909040 eV energy without entropy = -417.80890563 energy(sigma->0) = -417.80902881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.4996223E-01 (-0.6256992E-04) number of electron 674.0000010 magnetization 0.0461864 augmentation part 200.2208851 magnetization 0.0480673 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.100360 electrons x Angstroem Tr[quadrupol] -14249.926196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -4.088982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86977E-02 rms(broyden)= 0.86974E-02 rms(prec ) = 0.10242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 23.3712 10.8746 2.6326 2.6326 2.8428 2.8428 2.4295 1.3402 1.3402 1.1864 1.1864 0.9406 0.9406 0.7673 0.7117 0.7117 0.6252 0.6252 0.5466 0.5466 0.5563 0.0927 0.3260 0.3260 0.3846 0.3595 0.3413 0.3047 0.3047 0.2095 0.2721 0.2562 0.2595 0.2463 0.2463 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56310615 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406714.53675822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11952555 PAW double counting = 61609.74606205 -59988.31697327 entropy T*S EENTRO = -0.00021636 eigenvalues EBANDS = -2540.00555184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85905263 eV energy without entropy = -417.85883627 energy(sigma->0) = -417.85898051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) :-0.2264612E-01 (-0.1895294E-04) number of electron 674.0000010 magnetization 0.0298937 augmentation part 200.2219747 magnetization 0.0271697 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105588 electrons x Angstroem Tr[quadrupol] -14249.948379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction -3.986979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68369E-02 rms(broyden)= 0.68367E-02 rms(prec ) = 0.83435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6049 23.4148 11.2623 2.9130 2.9130 2.6323 2.6323 2.4665 1.3579 1.3579 1.1585 1.1585 0.9963 0.9963 1.0040 0.7075 0.7075 0.6420 0.6420 0.5466 0.5466 0.5601 0.0927 0.4339 0.3260 0.3260 0.3773 0.3583 0.3323 0.3115 0.2994 0.2095 0.2665 0.2561 0.2509 0.2459 0.2459 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66507806 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406714.97966136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10104325 PAW double counting = 61609.68765864 -59988.26115716 entropy T*S EENTRO = -0.00015849 eigenvalues EBANDS = -2539.66625503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88169875 eV energy without entropy = -417.88154027 energy(sigma->0) = -417.88164592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9327 total energy-change (2. order) :-0.1464166E-01 (-0.1100899E-04) number of electron 674.0000010 magnetization 0.0339456 augmentation part 200.2224635 magnetization 0.0323156 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.109972 electrons x Angstroem Tr[quadrupol] -14249.984185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -3.824385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44287E-02 rms(broyden)= 0.44286E-02 rms(prec ) = 0.54887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 23.4322 11.6106 3.0105 3.0105 2.6326 2.6326 2.4545 1.5172 1.4779 1.4779 1.0508 1.0508 1.0059 1.0059 0.7054 0.7054 0.6706 0.6706 0.6099 0.6099 0.5471 0.5471 0.0927 0.3260 0.3260 0.3905 0.3672 0.3487 0.3213 0.3082 0.2951 0.2095 0.2653 0.2561 0.2483 0.2459 0.2436 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82764476 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406715.82346751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09148091 PAW double counting = 61609.01349611 -59987.59139038 entropy T*S EENTRO = -0.00017922 eigenvalues EBANDS = -2538.98567840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89634041 eV energy without entropy = -417.89616119 energy(sigma->0) = -417.89628067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8642 total energy-change (2. order) :-0.6722923E-02 (-0.5813787E-05) number of electron 674.0000010 magnetization 0.0258258 augmentation part 200.2219369 magnetization 0.0215878 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.113604 electrons x Angstroem Tr[quadrupol] -14250.018630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -3.611755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34909E-02 rms(broyden)= 0.34908E-02 rms(prec ) = 0.41902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 23.4724 11.7300 3.1219 3.1219 2.6326 2.6326 2.3823 1.8647 1.4328 1.4328 1.0960 1.0960 1.0018 1.0018 0.7104 0.7104 0.6776 0.6776 0.6343 0.6343 0.5464 0.5464 0.0927 0.4307 0.3260 0.3260 0.3716 0.3716 0.3472 0.3163 0.3069 0.2927 0.2095 0.2651 0.2562 0.2480 0.2457 0.2427 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04025097 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406716.66858189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08879457 PAW double counting = 61608.70459748 -59987.29132263 entropy T*S EENTRO = -0.00021588 eigenvalues EBANDS = -2538.34833926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90306333 eV energy without entropy = -417.90284745 energy(sigma->0) = -417.90299137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7752 total energy-change (2. order) :-0.2607308E-02 (-0.2997901E-05) number of electron 674.0000010 magnetization 0.0055555 augmentation part 200.2217092 magnetization 0.0022928 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.116261 electrons x Angstroem Tr[quadrupol] -14250.065609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -3.002462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25194E-02 rms(broyden)= 0.25193E-02 rms(prec ) = 0.31948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 23.5342 11.8066 3.2895 3.2895 2.6323 2.6323 2.2284 2.2284 1.3984 1.3417 1.1776 1.1776 1.0185 1.0185 0.8151 0.8151 0.7031 0.7031 0.6323 0.6135 0.6135 0.5473 0.5473 0.0927 0.3260 0.3260 0.3915 0.3742 0.3526 0.3315 0.3088 0.3022 0.2835 0.2095 0.2646 0.2562 0.2479 0.2459 0.2423 0.1866 0.1710 0.1672 0.1640 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64952559 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406717.25152015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08812766 PAW double counting = 61608.44588171 -59987.04162319 entropy T*S EENTRO = -0.00021959 eigenvalues EBANDS = -2538.36759598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90567064 eV energy without entropy = -417.90545105 energy(sigma->0) = -417.90559744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7307 total energy-change (2. order) :-0.1339663E-02 (-0.2010274E-05) number of electron 674.0000010 magnetization -0.0097627 augmentation part 200.2218899 magnetization -0.0089553 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.118154 electrons x Angstroem Tr[quadrupol] -14250.112560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction -2.346281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18357E-02 rms(broyden)= 0.18356E-02 rms(prec ) = 0.22346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 23.1985 11.8289 3.3248 2.4603 2.4603 2.4508 2.0650 2.0650 1.2122 1.2122 0.9732 0.9732 0.7142 0.7142 0.7245 0.6668 0.6668 0.6433 0.4785 0.4408 0.1283 0.3769 0.3769 0.3741 0.1638 0.1647 0.1682 0.1710 0.1868 0.3264 0.3208 0.2106 0.2984 0.2794 0.2676 0.2676 0.2589 0.2423 0.2453 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30569373 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406717.79030100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08829654 PAW double counting = 61607.89944240 -59986.50243566 entropy T*S EENTRO = -0.00023044 eigenvalues EBANDS = -2538.47922920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90701030 eV energy without entropy = -417.90677987 energy(sigma->0) = -417.90693349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6682 total energy-change (2. order) :-0.6186947E-03 (-0.8434332E-06) number of electron 674.0000010 magnetization -0.0041464 augmentation part 200.2217212 magnetization 0.0001533 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.119398 electrons x Angstroem Tr[quadrupol] -14250.156920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -1.658514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12474E-02 rms(broyden)= 0.12472E-02 rms(prec ) = 0.14183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 23.1978 11.8969 3.5646 2.4576 2.4576 2.4437 2.0837 2.0837 1.2717 1.2717 0.9860 0.9860 0.7862 0.7862 0.7513 0.6663 0.6663 0.6098 0.6098 0.4609 0.1271 0.3942 0.3745 0.3745 0.3510 0.1868 0.1638 0.1647 0.1681 0.1710 0.2106 0.3187 0.3213 0.2984 0.2691 0.2691 0.2650 0.2595 0.2424 0.2453 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99345232 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.21115552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08945799 PAW double counting = 61607.27752897 -59985.88261741 entropy T*S EENTRO = -0.00022894 eigenvalues EBANDS = -2538.74581973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90762900 eV energy without entropy = -417.90740006 energy(sigma->0) = -417.90755269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6379 total energy-change (2. order) :-0.2651638E-03 (-0.5200335E-06) number of electron 674.0000010 magnetization -0.0000191 augmentation part 200.2214746 magnetization 0.0028491 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.123011 electrons x Angstroem Tr[quadrupol] -14249.898211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -6.846931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24754E-02 rms(broyden)= 0.24752E-02 rms(prec ) = 0.36518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5860 23.1928 11.9399 3.9695 2.4516 2.4516 2.5093 2.0599 2.0599 1.1695 1.1695 1.1445 1.0197 1.0197 0.7578 0.7578 0.7307 0.6624 0.6624 0.5997 0.4647 0.4647 0.0878 0.3788 0.3788 0.3784 0.1869 0.1641 0.1641 0.1710 0.1672 0.2106 0.3374 0.3187 0.3125 0.2985 0.2799 0.2661 0.2661 0.2524 0.2479 0.2451 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80500915 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.53462544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09066374 PAW double counting = 61607.06297181 -59985.66896966 entropy T*S EENTRO = -0.00024123 eigenvalues EBANDS = -2533.23445585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90789416 eV energy without entropy = -417.90765293 energy(sigma->0) = -417.90781375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5157 total energy-change (2. order) :-0.2206179E-03 (-0.2718073E-06) number of electron 674.0000010 magnetization -0.0000899 augmentation part 200.2213154 magnetization 0.0014087 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.125611 electrons x Angstroem Tr[quadrupol] -14249.786450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000462 eV added-field ion interaction -9.240330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25590E-02 rms(broyden)= 0.25589E-02 rms(prec ) = 0.38704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 23.2383 11.9442 4.0307 2.4519 2.4519 2.5534 2.0873 2.0873 1.3225 1.1457 1.1457 0.9886 0.9886 0.7617 0.7617 0.7547 0.6724 0.6724 0.5839 0.4752 0.4752 0.0909 0.3949 0.3949 0.3578 0.3578 0.1640 0.1642 0.1710 0.1673 0.1869 0.2109 0.3255 0.3178 0.3102 0.2985 0.2663 0.2663 0.2572 0.2572 0.2422 0.2451 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41159182 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.73252344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09131033 PAW double counting = 61607.04272063 -59985.64942664 entropy T*S EENTRO = -0.00024204 eigenvalues EBANDS = -2530.64329875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90811478 eV energy without entropy = -417.90787274 energy(sigma->0) = -417.90803410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3334 total energy-change (2. order) :-0.5358947E-04 (-0.5879832E-07) number of electron 674.0000010 magnetization -0.0001058 augmentation part 200.2213141 magnetization 0.0013107 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.126621 electrons x Angstroem Tr[quadrupol] -14249.729607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -10.448011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26041E-02 rms(broyden)= 0.26040E-02 rms(prec ) = 0.39463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 23.2798 11.9512 4.0299 2.4595 2.4595 2.6176 2.1225 2.1225 1.3015 1.3015 1.0708 1.0708 0.7953 0.7953 0.7462 0.7462 0.7446 0.7446 0.5903 0.5746 0.5746 0.4774 0.0834 0.3999 0.3762 0.3762 0.3527 0.1869 0.1641 0.1641 0.1710 0.1672 0.2107 0.3175 0.3214 0.2988 0.2971 0.2739 0.2656 0.2632 0.2503 0.2479 0.2447 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20390271 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.75564330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09132364 PAW double counting = 61607.04428941 -59985.65105236 entropy T*S EENTRO = -0.00024298 eigenvalues EBANDS = -2529.41249880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90816837 eV energy without entropy = -417.90792539 energy(sigma->0) = -417.90808738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2806 total energy-change (2. order) :-0.1808430E-04 (-0.2012804E-07) number of electron 674.0000010 magnetization -0.0062759 augmentation part 200.2213109 magnetization -0.0048704 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.127346 electrons x Angstroem Tr[quadrupol] -14249.690913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -11.267687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28583E-02 rms(broyden)= 0.28583E-02 rms(prec ) = 0.43253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 18.4495 11.2289 3.9767 2.3374 2.3374 2.2388 2.2388 1.3723 1.3723 0.9873 0.9873 1.0120 0.8902 0.7265 0.7265 0.7035 0.6408 0.0137 0.5705 0.5147 0.4255 0.4060 0.3703 0.3580 0.1874 0.1715 0.1669 0.1640 0.1640 0.3358 0.3216 0.3038 0.2288 0.2891 0.2762 0.2653 0.2416 0.2535 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38422157 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.75969596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09131213 PAW double counting = 61607.04087317 -59985.64762391 entropy T*S EENTRO = -0.00024348 eigenvalues EBANDS = -2528.58878330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90818645 eV energy without entropy = -417.90794297 energy(sigma->0) = -417.90810529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6445 total energy-change (2. order) : 0.2674069E-04 (-0.1048804E-05) number of electron 674.0000010 magnetization -0.0062933 augmentation part 200.2210657 magnetization -0.0031771 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.129860 electrons x Angstroem Tr[quadrupol] -14249.684107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -11.490168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89058E-02 rms(broyden)= 0.89056E-02 rms(prec ) = 0.13148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 18.5411 11.2864 4.0227 2.3567 2.3567 2.2566 2.2566 1.3619 1.3619 1.0772 1.0772 1.0014 0.9286 0.8085 0.7190 0.7190 0.6277 0.6277 0.0079 0.5111 0.4482 0.4482 0.3810 0.3677 0.3579 0.1874 0.1715 0.1639 0.1639 0.1670 0.3300 0.3167 0.3036 0.2900 0.2281 0.2739 0.2650 0.2545 0.2417 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.16172202 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.89002855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09212244 PAW double counting = 61606.79699248 -59985.40337529 entropy T*S EENTRO = -0.00025399 eigenvalues EBANDS = -2528.23709214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90815971 eV energy without entropy = -417.90790572 energy(sigma->0) = -417.90807505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5110 total energy-change (2. order) :-0.3285932E-05 (-0.1583676E-06) number of electron 674.0000010 magnetization -0.0062933 augmentation part 200.2210657 magnetization -0.0031771 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.129974 electrons x Angstroem Tr[quadrupol] -14249.682898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -11.500241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15164776 Ewald energy TEWEN = 356808.62112000 -Hartree energ DENC = -406718.88695547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09211219 PAW double counting = 61606.80000783 -59985.40635225 entropy T*S EENTRO = -0.00025361 eigenvalues EBANDS = -2528.23012277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90816300 eV energy without entropy = -417.90790939 energy(sigma->0) = -417.90807846 -------------------------------------------------------------------------------------------------------- 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 -73.8252 2 -73.8271 3 -73.8286 4 -73.8316 5 -73.8141 6 -73.8038 7 -73.8135 8 -73.8160 9 -73.8380 10 -73.8207 11 -73.8375 12 -73.8078 13 -73.8293 14 -73.8344 15 -73.8380 16 -73.8248 17 -74.3531 18 -74.3559 19 -74.3383 20 -74.3274 21 -74.3558 22 -74.3499 23 -74.3349 24 -74.3531 25 -74.3219 26 -74.3459 27 -74.3434 28 -74.3492 29 -74.3591 30 -74.3574 31 -74.3522 32 -74.3188 33 -74.3492 34 -74.3404 35 -74.3530 36 -74.3558 37 -74.3516 38 -74.3453 39 -74.3463 40 -74.3543 41 -74.3293 42 -74.3386 43 -74.3386 44 -74.3254 45 -74.3210 46 -74.3441 47 -74.3733 48 -74.3433 49 -73.8346 50 -73.8501 51 -73.8466 52 -73.8631 53 -74.2297 54 -73.8163 55 -73.8377 56 -73.8567 57 -73.8611 58 -73.8402 59 -73.8477 60 -73.8365 61 -73.8614 62 -73.8328 63 -73.8155 64 -73.8594 65 -40.1921 66 -39.6992 67 -39.4185 68 -40.6934 69 -76.9000 70 -77.1736 71 -76.9554 72 -75.8943 73 -95.1246 E-fermi : -0.1803 XC(G=0): -5.0969 alpha+bet : -5.4009 Fermi energy: -0.1803342805 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5510 1.00000 2 -21.5180 1.00000 3 -21.0774 1.00000 4 -20.5020 1.00000 5 -12.6676 1.00000 6 -9.7840 1.00000 7 -9.7636 1.00000 8 -9.4232 1.00000 9 -8.4328 1.00000 10 -7.9596 1.00000 11 -7.9374 1.00000 12 -7.9370 1.00000 13 -7.9331 1.00000 14 -7.9300 1.00000 15 -7.9269 1.00000 16 -7.7064 1.00000 17 -7.3014 1.00000 18 -7.2514 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overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82418 E6 (eV) : -20.0098 E8 (eV) : -17.8143 % 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 392244.96200392068.82276************ -242.15529 -161.33039 127.54666 Hartree402570.17624402391.67842************ -202.12085 -136.25587 94.69391 E(xc) -2991.49399 -2991.33447 -3009.66663 -0.14175 -0.17611 0.10006 Local ************************813587.44255 442.25780 301.10605 -217.24016 n-local 304.87783 301.55932 244.46995 0.51195 1.72756 2.12476 augment 3337.94941 3338.75986 3448.45887 -0.24142 -1.04624 -0.75363 Kinetic 9879.07137 9862.65513 10141.98784 1.80498 -2.95265 -5.87994 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.79655 -39.74270 -26.91234 0.02704 0.01909 -0.01161 ------------------------------------------------------------------------------------- Total -67.61095 -67.49375 -3.40693 -0.05754 1.09144 0.58004 in kB -35.02633 -34.96562 -1.76498 -0.02981 0.56543 0.30049 external pressure = -23.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.569E-01 -.695E+00 0.288E+04 0.395E-01 0.687E+00 -.288E+04 0.140E-01 0.159E-01 -.107E+01 0.266E-02 -.557E-02 -.202E+00 0.497E+00 0.805E+00 0.288E+04 -.513E+00 -.787E+00 -.288E+04 0.917E-02 -.187E-01 -.100E+01 0.530E-02 0.272E-02 -.204E+00 0.190E+01 -.665E+00 0.288E+04 -.186E+01 0.661E+00 -.287E+04 -.446E-01 0.208E-01 -.104E+01 0.292E-02 -.947E-02 -.206E+00 0.149E+01 0.147E+01 0.287E+04 -.149E+01 -.144E+01 -.287E+04 0.420E-03 -.387E-01 -.105E+01 -.194E-02 0.436E-02 -.207E+00 -.435E+00 -.799E+00 0.288E+04 0.409E+00 0.773E+00 -.288E+04 0.262E-01 0.286E-01 -.108E+01 -.272E-02 -.291E-03 -.195E+00 0.888E+00 0.331E+01 0.288E+04 -.864E+00 -.321E+01 -.288E+04 -.177E-01 -.116E+00 -.106E+01 -.475E-02 0.786E-02 -.197E+00 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-.179E+02 0.272E-02 0.212E-03 0.117E+00 ----------------------------------------------------------------------------------------------- -.347E+02 -.129E+02 0.512E+02 -.142E-12 0.171E-12 0.568E-11 0.347E+02 0.129E+02 -.240E+02 0.911E-02 -.329E-02 -.272E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96066 6.34642 0.04917 -0.000718 0.001734 -0.011006 9.57627 8.74900 0.04805 -0.001020 0.001978 -0.011305 8.19085 6.34757 0.05917 -0.001744 0.006631 0.007763 6.80410 8.74785 0.05971 0.001455 0.000388 0.008537 12.34564 3.94592 0.04803 -0.002374 0.002335 -0.022938 10.96176 1.54784 0.04906 0.001482 -0.001285 -0.007698 9.57714 3.94674 0.05177 0.000513 0.003555 -0.004878 2.64563 1.54743 0.04331 0.000778 0.000360 -0.021238 15.12020 8.74825 0.06051 0.002236 0.001822 0.008327 13.73206 6.34815 0.05392 0.002843 0.005385 -0.010517 12.34610 8.74807 0.05401 0.001196 0.002493 -0.007724 5.41911 6.34737 0.05718 0.003288 0.007527 0.016458 8.19087 1.54709 0.05106 0.001499 0.000967 -0.007271 6.80560 3.94707 0.05996 0.004695 0.003615 -0.003350 5.41792 1.54590 0.05427 0.001555 0.001035 -0.011262 4.03233 3.94549 0.05383 0.001295 0.003725 -0.021129 12.34658 7.14474 2.34537 -0.002246 -0.000238 -0.005838 10.95900 4.74292 2.34726 -0.005780 -0.004546 -0.002976 9.57316 7.14836 2.34626 0.004021 0.002899 0.004812 13.73393 4.74493 2.33985 -0.002028 -0.000526 -0.010258 10.96023 9.54436 2.34905 -0.001635 -0.002695 -0.000424 4.03291 2.34352 2.34412 -0.005442 -0.005139 -0.016047 8.19059 9.54521 2.34193 0.003977 -0.001442 0.002075 12.34557 2.34026 2.34153 -0.011093 -0.012690 -0.016191 8.18467 4.74858 2.35705 0.000652 -0.002508 0.010405 6.79840 7.14165 2.36629 -0.001397 -0.004151 0.030081 5.41779 4.74614 2.35591 -0.004722 -0.002917 0.002347 15.12287 7.14240 2.35878 -0.003398 -0.007127 0.020549 9.57562 2.34259 2.34679 0.000364 -0.009200 0.001247 13.73137 9.54317 2.34823 -0.003165 -0.002701 0.007177 6.80216 2.34378 2.34903 0.005153 -0.005611 -0.003360 16.50523 9.53388 2.35881 0.000443 -0.004126 0.010799 5.42177 3.13516 4.60571 -0.011146 -0.018187 -0.027821 4.02660 5.53481 4.60719 -0.008876 -0.020610 -0.027585 2.63346 3.13450 4.58913 -0.016152 -0.013142 -0.035735 12.33907 5.53243 4.59483 -0.009692 -0.008249 -0.020108 6.80727 0.74089 4.60535 0.001276 -0.004953 -0.014575 10.95843 7.93508 4.60356 -0.000985 -0.000933 -0.015744 4.02799 0.73800 4.60174 -0.004486 -0.003651 -0.018889 13.73002 7.94295 4.60493 -0.006069 -0.008093 -0.008330 9.57076 5.53388 4.60979 0.002673 -0.008149 -0.012865 8.19476 3.14104 4.60746 0.007329 -0.012527 -0.009441 6.79602 5.53959 4.63552 -0.013653 -0.021717 -0.023344 10.95493 3.13660 4.61148 -0.012440 -0.011456 -0.009574 8.18913 7.93907 4.60944 -0.004598 0.004325 -0.011585 1.25341 0.73460 4.60105 -0.004131 -0.016843 -0.003635 5.41645 7.91735 4.65232 -0.005217 -0.001588 -0.012720 9.57759 0.73804 4.60207 -0.002251 -0.008294 0.000657 6.81279 3.90066 6.90693 -0.011764 -0.029909 0.005567 5.41562 1.51896 6.90376 -0.013682 -0.018887 0.002688 4.00692 3.89051 6.86441 -0.010430 -0.014886 -0.017281 8.18669 1.52731 6.91495 0.006802 -0.014647 0.007831 5.40026 6.30166 6.93832 0.007208 0.002548 0.065799 15.10465 8.74583 6.90262 -0.011536 -0.012868 0.025773 13.69746 6.33190 6.87447 -0.012407 -0.013151 -0.006608 12.33782 8.73483 6.90175 -0.005670 -0.015825 0.010645 2.63890 1.52217 6.90149 -0.018324 -0.017833 -0.002240 12.33471 3.92537 6.90500 -0.013627 -0.008819 -0.001378 10.95660 1.53050 6.90739 -0.004683 -0.009314 0.022802 9.57270 3.92547 6.93715 -0.001009 -0.004815 0.005980 9.57005 8.72670 6.90203 -0.004054 -0.005609 0.014240 8.19903 6.32613 6.91559 0.009689 -0.023098 0.057526 6.80927 8.73739 6.90881 -0.007282 -0.004090 0.032215 10.95181 6.32740 6.90599 -0.007523 -0.002448 0.011964 8.78443 3.21450 9.23826 -0.051734 -0.064551 -0.204845 8.33606 5.63067 9.04181 -0.006654 0.133702 0.488376 5.61367 5.13065 9.43875 -0.053801 0.306106 0.031100 5.40685 6.71504 9.52105 0.012614 -0.009349 0.118481 8.34929 5.72674 10.07290 0.069722 -0.002705 -0.320657 5.06261 5.91529 9.07833 0.176581 0.092032 0.181433 8.81890 3.26247 10.23559 0.168851 -0.027806 0.221981 6.48181 4.09741 10.30539 0.207906 0.061061 0.076098 7.84607 4.39610 10.83418 -0.327459 -0.120320 -0.511363 ----------------------------------------------------------------------------------- total drift: 0.000687 0.000197 0.008266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7323434448 eV energy without entropy= -455.7320898337 energy(sigma->0) = -455.73225891 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.789 2 0.375 0.214 7.200 7.789 3 0.375 0.214 7.200 7.789 4 0.375 0.214 7.200 7.789 5 0.374 0.213 7.202 7.790 6 0.375 0.213 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.374 0.213 7.202 7.789 9 0.375 0.214 7.200 7.789 10 0.375 0.213 7.201 7.789 11 0.375 0.214 7.200 7.789 12 0.376 0.213 7.201 7.789 13 0.375 0.213 7.201 7.789 14 0.375 0.214 7.200 7.789 15 0.375 0.214 7.200 7.789 16 0.375 0.214 7.201 7.789 17 0.365 0.273 7.196 7.834 18 0.365 0.273 7.194 7.832 19 0.365 0.272 7.197 7.834 20 0.365 0.273 7.199 7.837 21 0.366 0.273 7.196 7.835 22 0.365 0.273 7.196 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.273 7.195 7.832 25 0.365 0.272 7.199 7.835 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.273 7.193 7.831 30 0.366 0.274 7.195 7.835 31 0.366 0.273 7.196 7.834 32 0.364 0.272 7.200 7.836 33 0.365 0.274 7.200 7.839 34 0.366 0.274 7.201 7.841 35 0.366 0.274 7.199 7.839 36 0.366 0.274 7.199 7.838 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.199 7.836 39 0.365 0.272 7.199 7.836 40 0.366 0.274 7.199 7.838 41 0.365 0.272 7.202 7.838 42 0.365 0.272 7.200 7.837 43 0.366 0.274 7.199 7.838 44 0.365 0.272 7.202 7.839 45 0.365 0.272 7.203 7.840 46 0.365 0.272 7.199 7.837 47 0.366 0.274 7.193 7.834 48 0.366 0.273 7.200 7.838 49 0.373 0.216 7.218 7.806 50 0.376 0.215 7.204 7.796 51 0.376 0.214 7.217 7.807 52 0.377 0.218 7.204 7.799 53 0.358 0.245 7.165 7.769 54 0.375 0.213 7.212 7.800 55 0.374 0.212 7.214 7.800 56 0.377 0.216 7.203 7.795 57 0.376 0.216 7.203 7.795 58 0.376 0.215 7.205 7.795 59 0.376 0.216 7.203 7.795 60 0.378 0.220 7.210 7.809 61 0.376 0.216 7.202 7.795 62 0.381 0.222 7.218 7.821 63 0.374 0.213 7.211 7.798 64 0.376 0.216 7.203 7.795 65 1.128 0.628 0.332 2.089 66 1.094 0.609 0.303 2.006 67 1.102 0.701 0.324 2.127 68 1.171 0.621 0.350 2.141 69 0.151 0.632 0.000 0.783 70 0.147 0.639 0.000 0.786 71 0.150 0.635 0.000 0.785 72 0.152 0.629 0.000 0.782 73 0.517 0.672 0.100 1.289 -------------------------------------------------- tot 29.30 21.40 462.25 512.94 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 -0.01 -0.01 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): 5073.075 User time (sec): 4019.429 System time (sec): 1053.646 Elapsed time (sec): 5078.067 Maximum memory used (kb): 219216. Average memory used (kb): N/A Minor page faults: 163041 Major page faults: 0 Voluntary context switches: 3264