vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:49:06 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 7 2.77 4 2.77 2 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 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 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 20 2.78 44 2.78 25 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 45 2.77 23 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 22 2.77 17 2.77 18 2.78 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 38 2.77 23 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 46 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 23 2.77 46 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.78 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.77 19 2.77 43 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.77 33 2.78 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 44 2.77 36 2.77 46 2.77 39 2.77 34 2.77 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.77 33 2.77 31 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 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 22 2.77 45 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 17 2.77 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.79 62 2.80 60 2.83 42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.77 43 2.78 49 2.79 52 2.81 60 2.82 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.78 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 48 2.77 35 2.77 36 2.77 41 2.77 29 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 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 44 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.77 26 2.78 28 2.79 46 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80 51 2.80 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.159 0.656 0.239- 68 2.60 67 2.77 51 2.78 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80 54 2.81 34 2.81 63 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.77 63 2.79 40 2.79 55 2.79 48 2.80 53 2.81 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 39 2.80 46 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.77 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.81 53 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 0.98 60 2.54 66 0.459 0.585 0.311- 69 1.04 62 2.24 67 0.240 0.534 0.325- 70 1.02 68 1.60 53 2.77 68 0.138 0.699 0.327- 70 0.98 67 1.60 53 2.60 69 0.455 0.597 0.347- 66 1.04 70 0.149 0.615 0.312- 68 0.98 67 1.02 71 0.624 0.340 0.352- 65 0.98 72 0.372 0.425 0.355- 73 0.478 0.459 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658119390 0.660962580 0.001698060 0.408137060 0.911179370 0.001667660 0.408243480 0.661061520 0.002002520 0.158152770 0.911085850 0.002015720 0.908048970 0.410944780 0.001676720 0.908087270 0.161199170 0.001683650 0.658305270 0.411016860 0.001771760 0.158029430 0.161136820 0.001523120 0.908184530 0.911117720 0.002039120 0.907995690 0.661110480 0.001857520 0.658012660 0.911079230 0.001855340 0.158228570 0.661044700 0.001918640 0.658218280 0.161102610 0.001751330 0.408281580 0.411045780 0.002036540 0.408151330 0.160986330 0.001869620 0.158214020 0.410888960 0.001864290 0.741546880 0.744129200 0.080795450 0.741501680 0.493988010 0.080843940 0.491196930 0.744500350 0.080804880 0.991705920 0.494191540 0.080634520 0.491527140 0.994068120 0.080908360 0.241726140 0.244123180 0.080777270 0.241659980 0.994159820 0.080657470 0.991687370 0.243818090 0.080676930 0.490877860 0.494556010 0.081165070 0.241282060 0.743754690 0.081433660 0.241477620 0.494313100 0.081162450 0.992099440 0.743841230 0.081209140 0.741613800 0.244043660 0.080833350 0.741547870 0.993910850 0.080866100 0.491367900 0.244152870 0.080918190 0.992196120 0.992985180 0.081206280 0.325679990 0.326639640 0.158615110 0.074934830 0.576536030 0.158615270 0.074402320 0.326554300 0.158064940 0.824882580 0.576237560 0.158219960 0.575364140 0.077168310 0.158544530 0.575162160 0.826439650 0.158492740 0.324878680 0.076870400 0.158429330 0.824790420 0.827242510 0.158531030 0.575105670 0.576330160 0.158686850 0.575472880 0.327172330 0.158628500 0.324424750 0.577092760 0.159571800 0.824759700 0.326737720 0.158757680 0.325188780 0.826853120 0.158665450 0.074757040 0.076630000 0.158385800 0.076280890 0.824573520 0.160110730 0.825336350 0.076941250 0.158416820 0.411258340 0.406458700 0.237706880 0.409301180 0.158353500 0.237588650 0.158861080 0.405348510 0.236315190 0.658775980 0.159139370 0.237975950 0.158775810 0.656334650 0.238842870 0.906958110 0.910918340 0.237503620 0.905778810 0.659528330 0.236627090 0.657964640 0.909740940 0.237522410 0.158766020 0.158670910 0.237524570 0.908187090 0.408849980 0.237630920 0.908547120 0.159416390 0.237691330 0.658980620 0.408839890 0.238713340 0.408744200 0.908922090 0.237526810 0.410071480 0.658854360 0.238026100 0.159146540 0.910036750 0.237717740 0.658393960 0.658991550 0.237658200 0.625224320 0.335109340 0.318174860 0.459061200 0.585395030 0.311199020 0.239543120 0.533872240 0.324690140 0.138251160 0.699202240 0.327349270 0.455189870 0.597452860 0.346790660 0.148632500 0.615303820 0.312339450 0.624182650 0.339805700 0.352019470 0.372428890 0.425136400 0.354727270 0.478293300 0.459119630 0.373058370 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) 0.65811939 0.66096258 0.00169806 0.40813706 0.91117937 0.00166766 0.40824348 0.66106152 0.00200252 0.15815277 0.91108585 0.00201572 0.90804897 0.41094478 0.00167672 0.90808727 0.16119917 0.00168365 0.65830527 0.41101686 0.00177176 0.15802943 0.16113682 0.00152312 0.90818453 0.91111772 0.00203912 0.90799569 0.66111048 0.00185752 0.65801266 0.91107923 0.00185534 0.15822857 0.66104470 0.00191864 0.65821828 0.16110261 0.00175133 0.40828158 0.41104578 0.00203654 0.40815133 0.16098633 0.00186962 0.15821402 0.41088896 0.00186429 0.74154688 0.74412920 0.08079545 0.74150168 0.49398801 0.08084394 0.49119693 0.74450035 0.08080488 0.99170592 0.49419154 0.08063452 0.49152714 0.99406812 0.08090836 0.24172614 0.24412318 0.08077727 0.24165998 0.99415982 0.08065747 0.99168737 0.24381809 0.08067693 0.49087786 0.49455601 0.08116507 0.24128206 0.74375469 0.08143366 0.24147762 0.49431310 0.08116245 0.99209944 0.74384123 0.08120914 0.74161380 0.24404366 0.08083335 0.74154787 0.99391085 0.08086610 0.49136790 0.24415287 0.08091819 0.99219612 0.99298518 0.08120628 0.32567999 0.32663964 0.15861511 0.07493483 0.57653603 0.15861527 0.07440232 0.32655430 0.15806494 0.82488258 0.57623756 0.15821996 0.57536414 0.07716831 0.15854453 0.57516216 0.82643965 0.15849274 0.32487868 0.07687040 0.15842933 0.82479042 0.82724251 0.15853103 0.57510567 0.57633016 0.15868685 0.57547288 0.32717233 0.15862850 0.32442475 0.57709276 0.15957180 0.82475970 0.32673772 0.15875768 0.32518878 0.82685312 0.15866545 0.07475704 0.07663000 0.15838580 0.07628089 0.82457352 0.16011073 0.82533635 0.07694125 0.15841682 0.41125834 0.40645870 0.23770688 0.40930118 0.15835350 0.23758865 0.15886108 0.40534851 0.23631519 0.65877598 0.15913937 0.23797595 0.15877581 0.65633465 0.23884287 0.90695811 0.91091834 0.23750362 0.90577881 0.65952833 0.23662709 0.65796464 0.90974094 0.23752241 0.15876602 0.15867091 0.23752457 0.90818709 0.40884998 0.23763092 0.90854712 0.15941639 0.23769133 0.65898062 0.40883989 0.23871334 0.40874420 0.90892209 0.23752681 0.41007148 0.65885436 0.23802610 0.15914654 0.91003675 0.23771774 0.65839396 0.65899155 0.23765820 0.62522432 0.33510934 0.31817486 0.45906120 0.58539503 0.31119902 0.23954312 0.53387224 0.32469014 0.13825116 0.69920224 0.32734927 0.45518987 0.59745286 0.34679066 0.14863250 0.61530382 0.31233945 0.62418265 0.33980570 0.35201947 0.37242889 0.42513640 0.35472727 0.47829330 0.45911963 0.37305837 position of ions in cartesian coordinates (Angst): 10.96051489 6.34625597 0.04933274 9.57605013 8.74872148 0.04844955 8.19071455 6.34720595 0.05817804 6.80398129 8.74782354 0.05856153 12.34549791 3.94570108 0.04871276 10.96147058 1.54775963 0.04891410 9.57701447 3.94639316 0.05147390 2.64530991 1.54716097 0.04425031 15.11968385 8.74812954 0.05924136 13.73168791 6.34767604 0.05396544 12.34584039 8.74775998 0.05390210 5.41873141 6.34704445 0.05574112 8.19066321 1.54683250 0.05088036 6.80518755 3.94667083 0.05916640 5.41755176 1.54571603 0.05431697 4.03184460 3.94516512 0.05416212 12.34649688 7.14478327 2.34730280 10.95935092 4.74304364 2.34871156 9.57294988 7.14834688 2.34757677 13.73446815 4.74499784 2.34262740 10.96007700 9.54458079 2.35058311 4.03327745 2.34395749 2.34677463 8.19033353 9.54546125 2.34329415 12.34633013 2.34102816 2.34385951 8.18385878 4.74849731 2.35804116 6.79803559 7.14118739 2.36584434 5.41743711 4.74616500 2.35796504 15.12275130 7.14201831 2.35932150 9.57504032 2.34319397 2.34840389 13.73115960 9.54307076 2.34935536 6.80119486 2.34424256 2.35086870 16.50493987 9.53418290 2.35923841 5.42149101 3.13624225 4.60815173 4.02679271 5.53563142 4.60815637 2.63512795 3.13542285 4.59216796 12.33973264 5.53276565 4.59667167 6.80678230 0.74093430 4.60610121 10.95809015 7.93509001 4.60459658 4.02802402 0.73807391 4.60275437 13.73014391 7.94279870 4.60570900 9.57099475 5.53365475 4.61023595 8.19387233 3.14135689 4.60854074 6.79594830 5.54097688 4.63594588 10.95528073 3.13718396 4.61229373 8.18895275 7.93905996 4.60961423 1.25361817 0.73576570 4.60148972 5.41669942 7.91717230 4.65160310 9.57694009 0.73875418 4.60239092 6.81276234 3.90262782 6.90595851 5.41570507 1.52043682 6.90252365 4.00830529 3.89196829 6.86552656 8.18596325 1.52798238 6.91377565 5.39868868 6.30182074 6.93896177 15.10498141 8.74621519 6.90005332 13.69833902 6.33248497 6.87458801 12.33788926 8.73491034 6.90059922 2.63980677 1.52348445 6.90066197 12.33541682 3.92558778 6.90375169 10.95668614 1.53064220 6.90550675 9.57243408 3.92549090 6.93519861 9.57026832 8.72704812 6.90072705 8.19874612 6.32601382 6.91523263 6.80918349 8.73775057 6.90627402 10.95263272 6.32733106 6.90454424 8.78945990 3.21756438 9.24374752 8.33467214 5.62069143 9.04108254 5.61528356 5.12599351 9.43303213 5.40876826 6.71341544 9.51028628 8.35859306 5.73646511 10.07510557 5.05877854 5.90786175 9.07421478 8.80394504 3.26265664 10.22701512 6.48580304 4.08196243 10.30568325 7.84789529 4.40825363 10.83824594 -------------------------------------------------------------------------------------------------------- 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 4538 (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) : 0.4232884E+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] -14250.645003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750321 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407355.19138831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39855726 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00261292 eigenvalues EBANDS = 2477.62741943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.88432287 eV energy without entropy = 4232.88693579 energy(sigma->0) = 4232.88519385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4336824E+04 (-0.3934746E+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] -14250.645003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750321 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407355.19138831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39855726 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00350796 eigenvalues EBANDS = -1859.19530486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.93929646 eV energy without entropy = -103.93578850 energy(sigma->0) = -103.93812714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3228038E+03 (-0.3021939E+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] -14250.645003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750321 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407355.19138831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39855726 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00998080 eigenvalues EBANDS = -2182.01257276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74307560 eV energy without entropy = -426.75305639 energy(sigma->0) = -426.74640253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8520137E+01 (-0.8411308E+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] -14250.645003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750321 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407355.19138831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39855726 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01358680 eigenvalues EBANDS = -2190.53631581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26321264 eV energy without entropy = -435.27679944 energy(sigma->0) = -435.26774158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.3073721E+00 (-0.3062664E+00) number of electron 674.0000010 magnetization 69.7886114 augmentation part 188.6827941 magnetization 54.5889175 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.645003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99322E+01 rms(broyden)= 0.99319E+01 rms(prec ) = 0.99989E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750321 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407355.19138831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39855726 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01385021 eigenvalues EBANDS = -2190.84395131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57058473 eV energy without entropy = -435.58443494 energy(sigma->0) = -435.57520147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5647111E+02 (-0.1140583E+02) number of electron 674.0000010 magnetization 66.4001922 augmentation part 198.5181011 magnetization 48.1333377 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.003907 electrons x Angstroem Tr[quadrupol] -14241.656132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.030927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67336E+01 rms(broyden)= 0.67334E+01 rms(prec ) = 0.69126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68330972 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406628.32242874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.60866417 PAW double counting = 52073.16095906 -50364.44129969 entropy T*S EENTRO = 0.00130740 eigenvalues EBANDS = -2778.33290459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09947216 eV energy without entropy = -379.10077956 energy(sigma->0) = -379.09990796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9848 total energy-change (2. order) :-0.1123261E+03 (-0.1528441E+02) number of electron 674.0000010 magnetization 63.2590694 augmentation part 194.6472782 magnetization 52.5703088 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.203595 electrons x Angstroem Tr[quadrupol] -14267.163794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction 4.648860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88548E+01 rms(broyden)= 0.88546E+01 rms(prec ) = 0.98325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 1.4256 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30003018 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407461.63736684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10462537 PAW double counting = 57283.10094237 -55620.95519610 entropy T*S EENTRO = -0.00879593 eigenvalues EBANDS = -2001.87271209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.42555253 eV energy without entropy = -491.41675660 energy(sigma->0) = -491.42262055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9751 total energy-change (2. order) : 0.1122713E+03 (-0.5629202E+01) number of electron 674.0000010 magnetization 60.7920078 augmentation part 201.6161176 magnetization 45.5315056 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.512958 electrons x Angstroem Tr[quadrupol] -14251.740489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007698 eV added-field ion interaction -4.060456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24948E+01 rms(broyden)= 0.24946E+01 rms(prec ) = 0.28175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 1.9686 0.6502 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58422906 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406830.64738231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.37037432 PAW double counting = 60484.29625089 -58857.03281003 entropy T*S EENTRO = -0.01105501 eigenvalues EBANDS = -2482.25682048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.15429306 eV energy without entropy = -379.14323805 energy(sigma->0) = -379.15060806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.1053906E+03 (-0.3285922E+01) number of electron 674.0000010 magnetization 59.5210493 augmentation part 197.7492360 magnetization 47.5268333 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 2.541192 electrons x Angstroem Tr[quadrupol] -14256.007161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.188920 eV added-field ion interaction 20.115467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80427E+01 rms(broyden)= 0.80425E+01 rms(prec ) = 0.11136E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8281 2.1223 0.7214 0.3203 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.57893034 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406919.83059677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26263242 PAW double counting = 61442.60414930 -59818.79689424 entropy T*S EENTRO = -0.00843363 eigenvalues EBANDS = -2518.89764183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.54493390 eV energy without entropy = -484.53650027 energy(sigma->0) = -484.54212269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1070667E+03 (-0.1820282E+01) number of electron 674.0000010 magnetization 58.1093331 augmentation part 201.2736126 magnetization 41.2822552 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.743174 electrons x Angstroem Tr[quadrupol] -14253.892084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016158 eV added-field ion interaction -5.882786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22468E+01 rms(broyden)= 0.22463E+01 rms(prec ) = 0.26280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7811 2.1486 0.7913 0.5568 0.3043 0.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75343923 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406919.76062643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.62253810 PAW double counting = 61929.42556844 -60310.14018026 entropy T*S EENTRO = 0.00679738 eigenvalues EBANDS = -2383.92871078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.47825381 eV energy without entropy = -377.48505119 energy(sigma->0) = -377.48051960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.2916188E+00 (-0.4394232E+00) number of electron 674.0000010 magnetization 56.7074002 augmentation part 200.9942309 magnetization 39.9838012 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.147477 electrons x Angstroem Tr[quadrupol] -14254.751938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction -4.247517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14569E+01 rms(broyden)= 0.14568E+01 rms(prec ) = 0.15898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 2.0429 0.8401 0.8401 0.2939 0.2939 0.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.40423024 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406946.05422010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76739431 PAW double counting = 62061.89150369 -60442.69731684 entropy T*S EENTRO = 0.00234058 eigenvalues EBANDS = -2356.04348735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.18663497 eV energy without entropy = -377.18897555 energy(sigma->0) = -377.18741517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.3514080E+01 (-0.2201083E+00) number of electron 674.0000010 magnetization 55.6358508 augmentation part 200.8516409 magnetization 39.6496373 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.120207 electrons x Angstroem Tr[quadrupol] -14254.224650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -1.668836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13914E+01 rms(broyden)= 0.13914E+01 rms(prec ) = 0.15034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 2.0321 0.8662 0.8662 0.4262 0.2817 0.2817 0.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98312402 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406937.21510980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78341744 PAW double counting = 61911.75307975 -60289.79122831 entropy T*S EENTRO = -0.00304016 eigenvalues EBANDS = -2371.75387862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70071515 eV energy without entropy = -380.69767499 energy(sigma->0) = -380.69970177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.9851817E+00 (-0.8439781E-01) number of electron 674.0000010 magnetization 53.2074686 augmentation part 200.6961551 magnetization 37.1937075 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.231974 electrons x Angstroem Tr[quadrupol] -14253.958359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction -10.833850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11249E+01 rms(broyden)= 0.11249E+01 rms(prec ) = 0.11794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.1285 0.8946 0.8428 0.8428 0.3302 0.3302 0.1042 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.81695841 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406947.45662166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.95873025 PAW double counting = 61910.94161502 -60288.50750109 entropy T*S EENTRO = -0.00484309 eigenvalues EBANDS = -2352.97715523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.68589689 eV energy without entropy = -381.68105379 energy(sigma->0) = -381.68428252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) :-0.2684816E+01 (-0.5270312E-01) number of electron 674.0000010 magnetization 50.6290156 augmentation part 200.5839629 magnetization 35.0364135 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.217463 electrons x Angstroem Tr[quadrupol] -14255.037145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001383 eV added-field ion interaction -14.049124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89011E+00 rms(broyden)= 0.89009E+00 rms(prec ) = 0.91800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 2.1403 1.0178 0.8999 0.8999 0.5081 0.3173 0.3173 0.1042 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.60187599 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406988.50839267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67577475 PAW double counting = 62058.22983436 -60437.22118349 entropy T*S EENTRO = -0.00946088 eigenvalues EBANDS = -2307.68208180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.37071324 eV energy without entropy = -384.36125236 energy(sigma->0) = -384.36755961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.3120720E+01 (-0.6187097E-01) number of electron 674.0000010 magnetization 46.1770344 augmentation part 200.4396410 magnetization 30.5027450 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.217444 electrons x Angstroem Tr[quadrupol] -14256.019971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001383 eV added-field ion interaction -16.643004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74653E+00 rms(broyden)= 0.74651E+00 rms(prec ) = 0.76372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7429 2.1193 1.5055 1.1063 0.7211 0.7211 0.1042 0.3048 0.3048 0.3297 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00799612 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407026.03201675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.49408451 PAW double counting = 62060.53511151 -60439.69731299 entropy T*S EENTRO = -0.00918060 eigenvalues EBANDS = -2268.33303593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.49143361 eV energy without entropy = -387.48225301 energy(sigma->0) = -387.48837341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11910 total energy-change (2. order) :-0.5996129E+01 (-0.1759175E+00) number of electron 674.0000010 magnetization 41.1006962 augmentation part 200.2333020 magnetization 26.8270326 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.219440 electrons x Angstroem Tr[quadrupol] -14257.345653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction -17.450459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67821E+00 rms(broyden)= 0.67819E+00 rms(prec ) = 0.70594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8482 2.4436 2.4436 1.0341 0.7764 0.7764 0.6353 0.1042 0.3205 0.3205 0.2117 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.20051507 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407069.97483040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.90929956 PAW double counting = 61924.14545750 -60302.63409831 entropy T*S EENTRO = -0.00787801 eigenvalues EBANDS = -2226.66894869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.48756276 eV energy without entropy = -393.47968475 energy(sigma->0) = -393.48493676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12397 total energy-change (2. order) :-0.5911479E+01 (-0.2567903E+00) number of electron 674.0000010 magnetization 35.8789167 augmentation part 200.1157886 magnetization 23.2008233 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.168226 electrons x Angstroem Tr[quadrupol] -14258.455734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000828 eV added-field ion interaction -12.875877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68137E+00 rms(broyden)= 0.68136E+00 rms(prec ) = 0.71639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 3.6546 2.5005 0.9383 0.8308 0.8308 0.7719 0.1042 0.3181 0.3181 0.3176 0.2598 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.77567822 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407092.11787142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42429768 PAW double counting = 61697.76647860 -60074.85251257 entropy T*S EENTRO = -0.01328113 eigenvalues EBANDS = -2212.92475212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.39904223 eV energy without entropy = -399.38576110 energy(sigma->0) = -399.39461519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12335 total energy-change (2. order) :-0.4892674E+01 (-0.2487720E+00) number of electron 674.0000010 magnetization 32.7751301 augmentation part 200.0986378 magnetization 21.9381995 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.120566 electrons x Angstroem Tr[quadrupol] -14259.161671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -8.508563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65183E+00 rms(broyden)= 0.65182E+00 rms(prec ) = 0.69466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 4.5752 2.4073 1.0040 1.0040 0.7230 0.7230 0.4340 0.1042 0.3312 0.3312 0.2712 0.2103 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14339466 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407097.29832437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.34047570 PAW double counting = 61507.80485313 -59883.69570860 entropy T*S EENTRO = -0.01007138 eigenvalues EBANDS = -2215.11925612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.29171647 eV energy without entropy = -404.28164509 energy(sigma->0) = -404.28835934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.3051376E+01 (-0.9484034E-01) number of electron 674.0000010 magnetization 29.4225846 augmentation part 200.0520745 magnetization 19.6352071 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.101081 electrons x Angstroem Tr[quadrupol] -14259.441683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -6.530270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58264E+00 rms(broyden)= 0.58264E+00 rms(prec ) = 0.62647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 5.4160 2.3357 1.1232 1.1232 0.7139 0.7139 0.5935 0.1042 0.3568 0.3200 0.3200 0.2658 0.2101 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12181426 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407095.86350787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.05198018 PAW double counting = 61463.22289112 -59838.91941189 entropy T*S EENTRO = -0.00788487 eigenvalues EBANDS = -2219.49189365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.34309220 eV energy without entropy = -407.33520733 energy(sigma->0) = -407.34046391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.2828081E+01 (-0.8998732E-01) number of electron 674.0000010 magnetization 23.9923752 augmentation part 200.0018189 magnetization 15.3868536 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.086127 electrons x Angstroem Tr[quadrupol] -14259.561157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -5.050254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51467E+00 rms(broyden)= 0.51466E+00 rms(prec ) = 0.56170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 7.5767 2.2591 1.3137 1.3137 0.8341 0.8341 0.7125 0.5657 0.1042 0.3152 0.3152 0.3291 0.2603 0.2123 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60191195 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407088.18464914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71742608 PAW double counting = 61482.07169864 -59858.13847760 entropy T*S EENTRO = -0.01470185 eigenvalues EBANDS = -2228.76730196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17117337 eV energy without entropy = -410.15647152 energy(sigma->0) = -410.16627275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12537 total energy-change (2. order) :-0.3120138E+01 (-0.1539816E+00) number of electron 674.0000010 magnetization 20.8981302 augmentation part 200.0247072 magnetization 14.7619335 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.075624 electrons x Angstroem Tr[quadrupol] -14259.158980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -3.983147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54628E+00 rms(broyden)= 0.54627E+00 rms(prec ) = 0.57101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 8.3824 2.2688 1.3905 1.3905 0.8766 0.8766 0.6867 0.6117 0.1042 0.3351 0.3150 0.3150 0.2594 0.2228 0.2088 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66906928 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407056.07083745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95137461 PAW double counting = 61477.13905069 -59853.59959987 entropy T*S EENTRO = -0.03176656 eigenvalues EBANDS = -2261.89152256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29131135 eV energy without entropy = -413.25954479 energy(sigma->0) = -413.28072250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.9931002E+00 (-0.3149541E-01) number of electron 674.0000010 magnetization 20.8784742 augmentation part 200.0379843 magnetization 16.3026894 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.068343 electrons x Angstroem Tr[quadrupol] -14258.797448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.191830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56152E+00 rms(broyden)= 0.56151E+00 rms(prec ) = 0.58207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0950 8.2638 2.2454 1.3904 1.3904 0.8596 0.8596 0.7166 0.6015 0.2842 0.1042 0.3403 0.3173 0.3173 0.2598 0.2598 0.2117 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46041692 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407034.22925672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92800254 PAW double counting = 61447.71338064 -59824.20408568 entropy T*S EENTRO = -0.02716900 eigenvalues EBANDS = -2284.46862073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28441153 eV energy without entropy = -414.25724253 energy(sigma->0) = -414.27535520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.1594463E+00 (-0.2446800E-02) number of electron 674.0000010 magnetization 20.2680251 augmentation part 200.0416146 magnetization 15.7054824 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.064629 electrons x Angstroem Tr[quadrupol] -14258.817749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.825545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55956E+00 rms(broyden)= 0.55956E+00 rms(prec ) = 0.58088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 8.3165 2.2472 1.3962 1.3962 0.8605 0.8605 0.7212 0.5985 0.1042 0.3171 0.3171 0.3400 0.2586 0.2586 0.2117 0.1935 0.2200 0.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82671629 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407034.11609821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76972357 PAW double counting = 61447.40887236 -59823.90740211 entropy T*S EENTRO = -0.02712316 eigenvalues EBANDS = -2284.94146712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44385787 eV energy without entropy = -414.41673471 energy(sigma->0) = -414.43481681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.1049114E+00 (-0.1582853E-02) number of electron 674.0000010 magnetization 21.6446377 augmentation part 200.0353069 magnetization 17.4433292 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.067504 electrons x Angstroem Tr[quadrupol] -14258.743193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -2.951245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57586E+00 rms(broyden)= 0.57586E+00 rms(prec ) = 0.59068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 8.1954 2.1841 1.2396 1.3969 1.3969 0.8531 0.8531 0.7687 0.5789 0.1042 0.3496 0.3496 0.3361 0.2960 0.2960 0.2587 0.2123 0.1954 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70100533 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407030.65674218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64143769 PAW double counting = 61434.14545949 -59810.57887804 entropy T*S EENTRO = -0.02412705 eigenvalues EBANDS = -2288.31984503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54876928 eV energy without entropy = -414.52464223 energy(sigma->0) = -414.54072693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) : 0.1727923E+00 (-0.3642386E-02) number of electron 674.0000010 magnetization 24.2915433 augmentation part 200.0782888 magnetization 19.1101170 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.070265 electrons x Angstroem Tr[quadrupol] -14258.823374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction -3.071949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53167E+00 rms(broyden)= 0.53167E+00 rms(prec ) = 0.55098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 8.0754 2.2313 2.0805 1.4522 1.4522 0.8418 0.8418 0.7940 0.5528 0.3831 0.3831 0.1042 0.3528 0.3108 0.3108 0.2626 0.2626 0.2121 0.1945 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58028979 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407034.87232126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90360158 PAW double counting = 61492.52964046 -59869.21886960 entropy T*S EENTRO = -0.03007893 eigenvalues EBANDS = -2283.81115949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37597695 eV energy without entropy = -414.34589801 energy(sigma->0) = -414.36595063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13563 total energy-change (2. order) : 0.6855646E+00 (-0.1440022E-01) number of electron 674.0000010 magnetization 27.2469270 augmentation part 200.1575841 magnetization 20.1950101 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084298 electrons x Angstroem Tr[quadrupol] -14258.911119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -3.685462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44590E+00 rms(broyden)= 0.44589E+00 rms(prec ) = 0.46450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 8.0235 3.4538 1.8889 1.8889 1.4361 0.8683 0.8683 0.6844 0.5209 0.5209 0.5497 0.1042 0.3607 0.3178 0.3178 0.2695 0.2695 0.2459 0.2121 0.1943 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96671322 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407041.39274726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71595908 PAW double counting = 61602.68567530 -59979.83555363 entropy T*S EENTRO = -0.02637983 eigenvalues EBANDS = -2276.34699974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69041235 eV energy without entropy = -413.66403253 energy(sigma->0) = -413.68161908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14408 total energy-change (2. order) : 0.1115955E+01 (-0.1842175E-01) number of electron 674.0000010 magnetization 30.9128409 augmentation part 200.2314726 magnetization 22.2169126 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.101500 electrons x Angstroem Tr[quadrupol] -14258.864994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -4.437517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48866E+00 rms(broyden)= 0.48865E+00 rms(prec ) = 0.53274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 7.8430 4.9101 2.0305 2.0305 1.3787 0.8702 0.8702 0.6214 0.6214 0.6605 0.6168 0.1042 0.3409 0.3409 0.3399 0.2794 0.2794 0.2533 0.2533 0.2119 0.1941 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21456456 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407042.42540677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98987241 PAW double counting = 61756.36030802 -60134.15896240 entropy T*S EENTRO = -0.01176790 eigenvalues EBANDS = -2274.08598598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57445756 eV energy without entropy = -412.56268966 energy(sigma->0) = -412.57053492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15105 total energy-change (2. order) : 0.1924121E+01 (-0.2912022E-01) number of electron 674.0000010 magnetization 32.5148475 augmentation part 200.3271203 magnetization 22.5900168 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.120972 electrons x Angstroem Tr[quadrupol] -14258.848611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -5.288805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64057E+00 rms(broyden)= 0.64056E+00 rms(prec ) = 0.70771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 7.6834 5.2981 2.0377 2.0377 1.3679 0.8658 0.8658 0.6361 0.6361 0.6592 0.6251 0.1042 0.3422 0.3422 0.3390 0.2774 0.2774 0.2557 0.2557 0.2119 0.1941 0.1184 0.0637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36315010 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407044.05257308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10553250 PAW double counting = 61927.48629897 -60305.98018896 entropy T*S EENTRO = -0.00712136 eigenvalues EBANDS = -2271.10835565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65033696 eV energy without entropy = -410.64321560 energy(sigma->0) = -410.64796318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12215 total energy-change (2. order) : 0.1290840E+01 (-0.6816664E-02) number of electron 674.0000010 magnetization 24.5649119 augmentation part 200.3567525 magnetization 14.3093173 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.128801 electrons x Angstroem Tr[quadrupol] -14258.935684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction -5.631098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70650E+00 rms(broyden)= 0.70650E+00 rms(prec ) = 0.77605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 9.8576 2.1295 2.0905 2.0905 1.1284 1.4123 0.8912 0.8912 0.6625 0.6625 0.6863 0.6314 0.1042 0.3614 0.3614 0.3247 0.2844 0.2844 0.2682 0.2682 0.2120 0.1938 0.2007 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02079998 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407049.10950299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.44312089 PAW double counting = 61973.65526658 -60352.27397158 entropy T*S EENTRO = -0.00168694 eigenvalues EBANDS = -2265.63644328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35949683 eV energy without entropy = -409.35780989 energy(sigma->0) = -409.35893452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16087 total energy-change (2. order) :-0.2675463E+01 (-0.1189456E+00) number of electron 674.0000010 magnetization 20.9206063 augmentation part 200.2532773 magnetization 13.1395722 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085486 electrons x Angstroem Tr[quadrupol] -14258.195184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -3.227286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45828E+00 rms(broyden)= 0.45827E+00 rms(prec ) = 0.51120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 12.0715 2.2555 2.2555 1.8091 1.8091 1.4131 0.9438 0.9438 0.6933 0.6933 0.6907 0.6907 0.5249 0.1042 0.3425 0.3425 0.2992 0.2992 0.2830 0.2830 0.2481 0.2120 0.1933 0.1958 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.42488325 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -407007.34672875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38004638 PAW double counting = 61795.50973745 -60173.81509249 entropy T*S EENTRO = -0.01639505 eigenvalues EBANDS = -2309.71433149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03496021 eV energy without entropy = -412.01856516 energy(sigma->0) = -412.02949519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14444 total energy-change (2. order) :-0.1752134E+01 (-0.2213233E-01) number of electron 674.0000010 magnetization 16.9038288 augmentation part 200.2470242 magnetization 10.7761474 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.066898 electrons x Angstroem Tr[quadrupol] -14257.166326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -2.525522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45020E+00 rms(broyden)= 0.45019E+00 rms(prec ) = 0.49680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 14.2805 2.3966 2.3966 1.8421 1.8421 1.4427 0.9801 0.9801 0.8370 0.8370 0.5800 0.5800 0.5772 0.4237 0.1042 0.3596 0.3174 0.3174 0.2810 0.2635 0.2635 0.2628 0.2120 0.1945 0.1905 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12673024 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406964.63170206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30424567 PAW double counting = 61762.88696146 -60141.40636771 entropy T*S EENTRO = -0.02846018 eigenvalues EBANDS = -2352.58142215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78709423 eV energy without entropy = -413.75863404 energy(sigma->0) = -413.77760750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13666 total energy-change (2. order) :-0.1116646E+01 (-0.1212527E-01) number of electron 674.0000010 magnetization 12.4174697 augmentation part 200.2461286 magnetization 8.3637063 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.042610 electrons x Angstroem Tr[quadrupol] -14256.007438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.354363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48499E+00 rms(broyden)= 0.48498E+00 rms(prec ) = 0.51498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 16.4905 2.4299 2.4299 1.7700 1.7700 1.4807 1.0943 1.0943 0.8255 0.8255 0.5609 0.5609 0.5888 0.5888 0.1042 0.3316 0.3316 0.3380 0.2914 0.2914 0.2744 0.2633 0.2379 0.2120 0.1946 0.1913 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29796729 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406918.24145278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75120012 PAW double counting = 61705.73606240 -60084.39080468 entropy T*S EENTRO = -0.02274354 eigenvalues EBANDS = -2399.57688942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90374011 eV energy without entropy = -414.88099657 energy(sigma->0) = -414.89615893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13596 total energy-change (2. order) :-0.1046577E+01 (-0.1104442E-01) number of electron 674.0000010 magnetization 9.1873545 augmentation part 200.2454067 magnetization 6.9860807 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.019914 electrons x Angstroem Tr[quadrupol] -14254.995223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.454704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47265E+00 rms(broyden)= 0.47264E+00 rms(prec ) = 0.48535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 17.8466 2.4009 2.4009 1.6885 1.6885 1.5023 1.1542 1.1542 0.8280 0.8280 0.6138 0.6138 0.5604 0.5604 0.3408 0.3408 0.1042 0.3427 0.3070 0.3070 0.2667 0.2667 0.2286 0.2286 0.2120 0.1944 0.1893 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19766748 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406879.60647453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34282163 PAW double counting = 61610.77132329 -59989.34102220 entropy T*S EENTRO = 0.00430813 eigenvalues EBANDS = -2438.86186104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95031674 eV energy without entropy = -415.95462487 energy(sigma->0) = -415.95175278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.5398843E+00 (-0.5729392E-02) number of electron 674.0000010 magnetization 8.3660688 augmentation part 200.2422539 magnetization 6.8923240 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.012068 electrons x Angstroem Tr[quadrupol] -14254.474644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.167535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38112E+00 rms(broyden)= 0.38112E+00 rms(prec ) = 0.38634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 17.9178 2.3980 2.3980 1.6839 1.6839 1.4982 1.1564 1.1564 0.8286 0.8286 0.6152 0.6152 0.5516 0.5516 0.3355 0.3355 0.3434 0.3082 0.3082 0.1042 0.2665 0.2665 0.2120 0.2221 0.2221 0.1943 0.1875 0.1185 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48484411 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406858.43920965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62219877 PAW double counting = 61531.30925524 -59909.70847527 entropy T*S EENTRO = 0.01609639 eigenvalues EBANDS = -2460.31783117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49020106 eV energy without entropy = -416.50629745 energy(sigma->0) = -416.49556653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.3757040E-01 (-0.9482681E-03) number of electron 674.0000010 magnetization 8.3140412 augmentation part 200.2348010 magnetization 6.9544369 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.013576 electrons x Angstroem Tr[quadrupol] -14254.331358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.107466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34614E+00 rms(broyden)= 0.34614E+00 rms(prec ) = 0.34979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 17.8928 2.4027 2.4027 1.6915 1.6915 1.4807 1.1565 1.1565 0.8292 0.8292 0.6126 0.6126 0.5419 0.5419 0.2769 0.2769 0.1042 0.3418 0.3296 0.3296 0.3023 0.3023 0.2671 0.2671 0.2273 0.2120 0.2091 0.1943 0.1881 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54491217 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406854.46085186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55168353 PAW double counting = 61512.19936681 -59890.54543140 entropy T*S EENTRO = 0.01673502 eigenvalues EBANDS = -2464.37710624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52777146 eV energy without entropy = -416.54450648 energy(sigma->0) = -416.53334980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.3175098E-01 (-0.3136918E-03) number of electron 674.0000010 magnetization 6.8033199 augmentation part 200.2246964 magnetization 5.4566880 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.016846 electrons x Angstroem Tr[quadrupol] -14254.312311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.083085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33940E+00 rms(broyden)= 0.33940E+00 rms(prec ) = 0.34288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 19.0948 2.4179 2.4179 1.5510 1.5510 1.3143 1.3143 1.3371 1.0242 1.0242 0.8278 0.8278 0.6264 0.6264 0.6315 0.5967 0.3739 0.3739 0.1042 0.3240 0.3114 0.3114 0.2721 0.2721 0.2528 0.2528 0.2120 0.1185 0.1945 0.1907 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56928957 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406854.82158541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52883497 PAW double counting = 61518.15308568 -59896.51558687 entropy T*S EENTRO = 0.01660950 eigenvalues EBANDS = -2464.03309039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55952244 eV energy without entropy = -416.57613193 energy(sigma->0) = -416.56505894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13190 total energy-change (2. order) :-0.1886132E+00 (-0.2193452E-02) number of electron 674.0000010 magnetization 3.8936808 augmentation part 200.2035450 magnetization 2.7670777 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.025892 electrons x Angstroem Tr[quadrupol] -14253.963762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.026801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27551E+00 rms(broyden)= 0.27551E+00 rms(prec ) = 0.27974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 20.9138 2.5239 2.5239 1.8910 1.8910 1.4725 1.4725 1.3220 0.9179 0.9179 0.8200 0.8200 0.6808 0.6808 0.6904 0.5949 0.3989 0.3989 0.1042 0.3480 0.3188 0.3188 0.2854 0.2727 0.2727 0.2575 0.2458 0.2120 0.1945 0.1909 0.1185 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67916482 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406844.34875954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29501043 PAW double counting = 61519.98963121 -59898.40592178 entropy T*S EENTRO = 0.01380941 eigenvalues EBANDS = -2474.51399073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74813567 eV energy without entropy = -416.76194509 energy(sigma->0) = -416.75273881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14643 total energy-change (2. order) : 0.2724189E-01 (-0.4387260E-02) number of electron 674.0000010 magnetization 2.6788115 augmentation part 200.1916375 magnetization 2.0571327 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.005364 electrons x Angstroem Tr[quadrupol] -14253.211423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.202492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20750E+00 rms(broyden)= 0.20749E+00 rms(prec ) = 0.21700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 21.2458 2.8650 2.8650 1.4664 1.4664 1.8098 1.8098 1.4167 0.9597 0.9597 0.7414 0.7414 0.7332 0.7332 0.7727 0.5630 0.4787 0.4787 0.1042 0.3514 0.3258 0.3258 0.3021 0.2845 0.2845 0.2614 0.2468 0.2468 0.2120 0.1945 0.1908 0.1185 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85487426 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406820.72461908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21558560 PAW double counting = 61503.10342812 -59881.51261734 entropy T*S EENTRO = 0.00551905 eigenvalues EBANDS = -2498.20598489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72089378 eV energy without entropy = -416.72641283 energy(sigma->0) = -416.72273347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12406 total energy-change (2. order) : 0.1080283E+00 (-0.1172822E-02) number of electron 674.0000010 magnetization 2.1008224 augmentation part 200.1717712 magnetization 1.7389379 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.006156 electrons x Angstroem Tr[quadrupol] -14252.776510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.324228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17981E+00 rms(broyden)= 0.17981E+00 rms(prec ) = 0.18424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 21.5048 3.0324 3.0324 1.8914 1.8914 1.4644 1.4644 1.3986 0.9441 0.9441 0.7430 0.7430 0.8083 0.7465 0.7465 0.5470 0.5470 0.5210 0.1042 0.3392 0.3392 0.3329 0.3050 0.3002 0.3002 0.2615 0.2552 0.2552 0.2120 0.2372 0.1185 0.1945 0.1908 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97661017 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406811.02494458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32427576 PAW double counting = 61496.39800511 -59874.69522564 entropy T*S EENTRO = 0.00265448 eigenvalues EBANDS = -2508.13716126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61286544 eV energy without entropy = -416.61551993 energy(sigma->0) = -416.61375027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.2134898E+00 (-0.6871081E-03) number of electron 674.0000010 magnetization 1.4615395 augmentation part 200.1678832 magnetization 1.2131945 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.006220 electrons x Angstroem Tr[quadrupol] -14252.467367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.364699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16372E+00 rms(broyden)= 0.16372E+00 rms(prec ) = 0.17685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 22.2100 3.1836 3.1836 1.9847 1.9847 1.4660 1.4660 1.2963 0.7807 0.7807 0.8916 0.8916 0.8340 0.7776 0.7776 0.6148 0.6148 0.5355 0.1042 0.3724 0.3724 0.3149 0.3149 0.3174 0.3039 0.2679 0.2679 0.2574 0.2442 0.1185 0.2120 0.1945 0.1908 0.2011 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28768263 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406803.99572875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10433954 PAW double counting = 61513.92429708 -59892.28377863 entropy T*S EENTRO = 0.00069464 eigenvalues EBANDS = -2514.40678226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82635525 eV energy without entropy = -416.82704989 energy(sigma->0) = -416.82658679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.1074217E+00 (-0.7272002E-03) number of electron 674.0000010 magnetization 0.7768595 augmentation part 200.1792956 magnetization 0.6566075 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015592 electrons x Angstroem Tr[quadrupol] -14252.147070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.914281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13735E+00 rms(broyden)= 0.13735E+00 rms(prec ) = 0.15073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 23.2383 3.3291 3.3291 2.0253 2.0253 1.4697 1.4697 1.1234 1.1234 0.8645 0.8645 0.8587 0.8587 0.7281 0.7281 0.7059 0.7059 0.5866 0.4155 0.4155 0.1042 0.3602 0.3212 0.3212 0.3135 0.2777 0.2777 0.2604 0.2470 0.2470 0.2120 0.1185 0.1945 0.1908 0.1711 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73809465 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406794.67476096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94988356 PAW double counting = 61536.80494253 -59915.33763274 entropy T*S EENTRO = -0.00030908 eigenvalues EBANDS = -2522.95691540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93377693 eV energy without entropy = -416.93346785 energy(sigma->0) = -416.93367390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.8120732E-01 (-0.6015464E-03) number of electron 674.0000010 magnetization 0.3044347 augmentation part 200.1978132 magnetization 0.3205566 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015885 electrons x Angstroem Tr[quadrupol] -14251.885531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.931433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11357E+00 rms(broyden)= 0.11357E+00 rms(prec ) = 0.11850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 23.7825 3.4099 3.4099 2.0348 2.0348 1.4717 1.4717 1.1360 1.1360 1.1672 1.1672 0.7943 0.7943 0.7489 0.7489 0.6972 0.6972 0.5681 0.4802 0.4802 0.1042 0.3549 0.3262 0.3262 0.3149 0.2894 0.2894 0.2573 0.2573 0.2587 0.2443 0.2120 0.1185 0.1945 0.1908 0.1712 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72094269 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406785.80349669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82486543 PAW double counting = 61549.43771593 -59928.09553779 entropy T*S EENTRO = -0.00079123 eigenvalues EBANDS = -2531.64160309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01498424 eV energy without entropy = -417.01419301 energy(sigma->0) = -417.01472050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.1205239E+00 (-0.3743859E-03) number of electron 674.0000010 magnetization -0.0199808 augmentation part 200.1987404 magnetization 0.0905242 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.026956 electrons x Angstroem Tr[quadrupol] -14251.727229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.580610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88493E-01 rms(broyden)= 0.88493E-01 rms(prec ) = 0.92532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 24.6590 4.5038 2.8581 2.8581 1.4733 1.4733 1.5625 1.5625 1.1290 1.1290 1.0476 0.8051 0.8051 0.7589 0.7589 0.7533 0.7533 0.5762 0.5564 0.5564 0.1042 0.3754 0.3754 0.3201 0.3201 0.3254 0.2807 0.2807 0.2724 0.2556 0.2486 0.2486 0.2120 0.1185 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07175150 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406782.53337771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72975848 PAW double counting = 61548.89096644 -59927.46915775 entropy T*S EENTRO = -0.00048949 eigenvalues EBANDS = -2534.36788016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13550818 eV energy without entropy = -417.13501869 energy(sigma->0) = -417.13534502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.2218952E+00 (-0.5025439E-03) number of electron 674.0000010 magnetization -0.3170288 augmentation part 200.1958146 magnetization -0.1611447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.050943 electrons x Angstroem Tr[quadrupol] -14251.591378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction -2.835159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63319E-01 rms(broyden)= 0.63318E-01 rms(prec ) = 0.69809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 25.2001 5.3641 2.7603 2.7603 1.4735 1.4735 1.7111 1.7111 1.2292 1.0590 1.0590 0.8553 0.8553 0.7545 0.7545 0.7148 0.7148 0.5936 0.5936 0.5743 0.4306 0.1042 0.3753 0.3348 0.3348 0.3130 0.3130 0.2828 0.2828 0.2622 0.2529 0.2529 0.2445 0.2120 0.1185 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81714787 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.72289473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54893461 PAW double counting = 61548.84983782 -59927.32238321 entropy T*S EENTRO = -0.00041481 eigenvalues EBANDS = -2535.07055145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35740339 eV energy without entropy = -417.35698858 energy(sigma->0) = -417.35726512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.1558750E+00 (-0.3343152E-03) number of electron 674.0000010 magnetization -0.3912599 augmentation part 200.2032857 magnetization -0.2049924 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.066074 electrons x Angstroem Tr[quadrupol] -14251.492341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -3.480131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47300E-01 rms(broyden)= 0.47299E-01 rms(prec ) = 0.55781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 25.4453 6.1913 2.6358 2.6358 1.4733 1.4733 1.7761 1.7761 1.4576 1.1464 1.1464 0.8918 0.8918 0.7729 0.7729 0.7115 0.7115 0.6075 0.6075 0.5202 0.5202 0.4076 0.1042 0.3499 0.3499 0.3188 0.3188 0.1185 0.2852 0.2852 0.2712 0.2712 0.2120 0.2495 0.2495 0.2458 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17212418 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406777.82073578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39277622 PAW double counting = 61554.81458572 -59933.32228731 entropy T*S EENTRO = 0.00009116 eigenvalues EBANDS = -2537.29275311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51327842 eV energy without entropy = -417.51336958 energy(sigma->0) = -417.51330881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.1543653E+00 (-0.5557710E-03) number of electron 674.0000010 magnetization -0.2032478 augmentation part 200.2148070 magnetization -0.0452585 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081128 electrons x Angstroem Tr[quadrupol] -14251.435935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -4.030970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26280E-01 rms(broyden)= 0.26279E-01 rms(prec ) = 0.31323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 25.3966 6.9035 2.7853 2.7853 1.9972 1.4734 1.4734 1.4801 1.4801 1.3140 1.3140 0.9094 0.9094 0.7794 0.7794 0.7281 0.7281 0.6446 0.6097 0.5436 0.5436 0.4654 0.1042 0.3673 0.3673 0.3208 0.3208 0.3260 0.1185 0.2805 0.2805 0.2808 0.2120 0.2609 0.2499 0.2499 0.2422 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62122042 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406776.24492847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24810717 PAW double counting = 61571.03944715 -59949.64002053 entropy T*S EENTRO = -0.00001962 eigenvalues EBANDS = -2538.23437033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66764371 eV energy without entropy = -417.66762410 energy(sigma->0) = -417.66763718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11346 total energy-change (2. order) :-0.8686890E-01 (-0.3600905E-03) number of electron 674.0000010 magnetization -0.0548633 augmentation part 200.2215199 magnetization 0.0298356 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.094561 electrons x Angstroem Tr[quadrupol] -14251.449218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction -4.416292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19777E-01 rms(broyden)= 0.19777E-01 rms(prec ) = 0.21949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 25.2514 7.1287 2.9904 2.9904 2.0166 1.4735 1.4735 1.4405 1.4405 1.4304 1.4304 0.8943 0.8943 0.7822 0.7822 0.7308 0.7308 0.7319 0.6208 0.5887 0.5887 0.5490 0.4170 0.1042 0.3680 0.3419 0.3419 0.3171 0.3171 0.1185 0.2823 0.2823 0.2120 0.2653 0.2653 0.2499 0.2499 0.2414 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23582994 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406777.09474402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18044472 PAW double counting = 61583.91090321 -59962.58166381 entropy T*S EENTRO = -0.00010351 eigenvalues EBANDS = -2536.94809966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75451261 eV energy without entropy = -417.75440910 energy(sigma->0) = -417.75447811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10598 total energy-change (2. order) :-0.2616163E-01 (-0.9500715E-04) number of electron 674.0000010 magnetization -0.0163766 augmentation part 200.2246941 magnetization 0.0174649 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.102032 electrons x Angstroem Tr[quadrupol] -14251.493231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -4.460750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17581E-01 rms(broyden)= 0.17580E-01 rms(prec ) = 0.18174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 25.2130 7.7294 3.2188 3.2188 1.9507 1.9507 1.4735 1.4735 1.4460 1.4460 1.2337 0.9536 0.9536 0.7776 0.7776 0.8525 0.7541 0.7541 0.6056 0.6056 0.5968 0.5968 0.5068 0.1042 0.3852 0.3555 0.3555 0.1185 0.3202 0.3202 0.3118 0.2826 0.2826 0.2120 0.2649 0.2649 0.2499 0.2499 0.2416 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19132910 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406778.33062986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16169874 PAW double counting = 61585.11241791 -59963.80701825 entropy T*S EENTRO = -0.00018053 eigenvalues EBANDS = -2535.65121187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78067424 eV energy without entropy = -417.78049372 energy(sigma->0) = -417.78061407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.3194875E-01 (-0.6923267E-04) number of electron 674.0000010 magnetization -0.0740371 augmentation part 200.2253113 magnetization -0.0627933 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.109354 electrons x Angstroem Tr[quadrupol] -14251.525999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -4.454586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16541E-01 rms(broyden)= 0.16541E-01 rms(prec ) = 0.16994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 25.3350 8.6895 3.2524 3.2524 2.1724 2.1724 1.4735 1.4735 1.4209 1.4209 1.1566 1.0632 1.0632 0.7765 0.7765 0.7580 0.7580 0.7312 0.7312 0.7246 0.5827 0.5505 0.5505 0.1042 0.4128 0.3754 0.1185 0.3440 0.3440 0.3192 0.3192 0.2891 0.2813 0.2813 0.2120 0.2623 0.2623 0.2502 0.2502 0.2413 0.1945 0.1908 0.1711 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19744718 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406779.29463563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13728111 PAW double counting = 61582.13123542 -59960.83053555 entropy T*S EENTRO = -0.00017506 eigenvalues EBANDS = -2534.69616097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81262300 eV energy without entropy = -417.81244793 energy(sigma->0) = -417.81256464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11110 total energy-change (2. order) :-0.3402428E-01 (-0.5385983E-04) number of electron 674.0000010 magnetization -0.0803406 augmentation part 200.2246660 magnetization -0.0615980 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.115538 electrons x Angstroem Tr[quadrupol] -14251.557006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction -4.017080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16400E-01 rms(broyden)= 0.16400E-01 rms(prec ) = 0.16882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 24.5680 8.4209 2.8981 2.3120 2.3120 1.5518 1.5518 1.3733 1.3733 1.0307 1.0307 0.9088 0.9088 0.7155 0.7155 0.7163 0.5314 0.5314 0.5158 0.5158 0.0863 0.3993 0.3842 0.3588 0.3588 0.3399 0.1656 0.1694 0.1715 0.3062 0.1888 0.1943 0.2126 0.2857 0.2686 0.2402 0.2436 0.2488 0.2550 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63491273 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406779.64947344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11224554 PAW double counting = 61580.12496925 -59958.81924107 entropy T*S EENTRO = -0.00016615 eigenvalues EBANDS = -2534.79281464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84664728 eV energy without entropy = -417.84648113 energy(sigma->0) = -417.84659190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.7298224E-02 (-0.1451831E-04) number of electron 674.0000010 magnetization -0.0599128 augmentation part 200.2226704 magnetization -0.0379145 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.117844 electrons x Angstroem Tr[quadrupol] -14251.590985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -3.745645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14483E-01 rms(broyden)= 0.14483E-01 rms(prec ) = 0.15138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 24.6265 8.9169 2.8704 2.2342 2.2342 1.5335 1.5335 1.4826 1.4826 1.2183 1.0512 1.0512 0.8655 0.8655 0.7020 0.7020 0.5617 0.5617 0.5414 0.4931 0.4931 0.0836 0.3974 0.3581 0.3581 0.3613 0.3255 0.1654 0.1703 0.1718 0.3041 0.1890 0.1942 0.2127 0.2871 0.2649 0.2384 0.2431 0.2476 0.2552 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90633168 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.53278586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11561344 PAW double counting = 61576.16126156 -59954.82540790 entropy T*S EENTRO = -0.00006104 eigenvalues EBANDS = -2534.22181788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85394550 eV energy without entropy = -417.85388446 energy(sigma->0) = -417.85392516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8986 total energy-change (2. order) :-0.9376072E-02 (-0.1104566E-04) number of electron 674.0000010 magnetization -0.0596410 augmentation part 200.2230002 magnetization -0.0442236 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.121464 electrons x Angstroem Tr[quadrupol] -14251.620645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -3.135901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14073E-01 rms(broyden)= 0.14073E-01 rms(prec ) = 0.14567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 24.5801 9.1588 3.1463 2.3093 1.5273 1.5273 1.9019 1.6053 1.6053 1.3171 1.0835 1.0835 0.8689 0.8689 0.7025 0.7025 0.6040 0.5404 0.5404 0.5345 0.5030 0.5030 0.0816 0.3768 0.3768 0.3450 0.3450 0.3212 0.1652 0.1708 0.1725 0.3029 0.1890 0.1942 0.2126 0.2868 0.2650 0.2398 0.2425 0.2425 0.2544 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51605054 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.61201271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10555848 PAW double counting = 61577.01346006 -59955.68366944 entropy T*S EENTRO = -0.00005667 eigenvalues EBANDS = -2534.74557234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86332158 eV energy without entropy = -417.86326491 energy(sigma->0) = -417.86330269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8527 total energy-change (2. order) :-0.4434023E-02 (-0.6111721E-05) number of electron 674.0000010 magnetization -0.0631905 augmentation part 200.2228714 magnetization -0.0496510 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.123581 electrons x Angstroem Tr[quadrupol] -14251.634757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -2.821836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12685E-01 rms(broyden)= 0.12685E-01 rms(prec ) = 0.13175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 24.5357 9.3738 3.3132 2.3454 1.5226 1.5226 1.9710 1.9710 1.3856 1.3856 1.0898 1.0898 0.9165 0.7219 0.7219 0.7960 0.7960 0.6471 0.5361 0.5361 0.5005 0.5005 0.0799 0.3902 0.3787 0.3482 0.3482 0.3400 0.1652 0.1710 0.1735 0.1890 0.1942 0.2126 0.3119 0.2967 0.2888 0.2640 0.2384 0.2431 0.2445 0.2546 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83009995 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.72393407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09969766 PAW double counting = 61576.12225113 -59954.79144775 entropy T*S EENTRO = -0.00007392 eigenvalues EBANDS = -2534.94726910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86775560 eV energy without entropy = -417.86768168 energy(sigma->0) = -417.86773096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8755 total energy-change (2. order) :-0.3100044E-02 (-0.6813100E-05) number of electron 674.0000010 magnetization -0.0585134 augmentation part 200.2217057 magnetization -0.0441688 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.129453 electrons x Angstroem Tr[quadrupol] -14251.393258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -7.590764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10471E-01 rms(broyden)= 0.10471E-01 rms(prec ) = 0.10670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 24.5359 9.4477 3.6118 2.2978 2.2978 1.5225 1.5225 2.0449 1.4600 1.4600 1.1615 1.0493 1.0493 0.8184 0.8184 0.7750 0.7750 0.6954 0.5452 0.5452 0.5240 0.0926 0.4378 0.4378 0.1347 0.3936 0.3673 0.3522 0.3522 0.1646 0.1711 0.3271 0.1897 0.1946 0.2128 0.3069 0.2867 0.2867 0.2319 0.2638 0.2581 0.2517 0.2435 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06112887 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.89912369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09618300 PAW double counting = 61574.92030084 -59953.58248029 entropy T*S EENTRO = -0.00011918 eigenvalues EBANDS = -2530.00966569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87085564 eV energy without entropy = -417.87073646 energy(sigma->0) = -417.87081592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7803 total energy-change (2. order) :-0.1402283E-02 (-0.3041078E-05) number of electron 674.0000010 magnetization -0.0474478 augmentation part 200.2208362 magnetization -0.0335504 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.132921 electrons x Angstroem Tr[quadrupol] -14251.288652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -9.777050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83961E-02 rms(broyden)= 0.83960E-02 rms(prec ) = 0.85399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 20.1060 9.3217 3.7954 1.8945 1.8945 2.3706 1.7273 1.6710 1.6710 0.8728 0.8728 0.8951 0.8951 0.6631 0.6631 0.5857 0.5857 0.5216 0.5216 0.0779 0.4580 0.3848 0.3848 0.3866 0.3437 0.3437 0.1648 0.1712 0.1784 0.1949 0.1915 0.3122 0.2913 0.2913 0.2796 0.2635 0.2635 0.2382 0.2437 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87481610 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406781.05652693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09477735 PAW double counting = 61573.81619999 -59952.47199354 entropy T*S EENTRO = -0.00013136 eigenvalues EBANDS = -2527.67232004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87225793 eV energy without entropy = -417.87212657 energy(sigma->0) = -417.87221414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7321 total energy-change (2. order) :-0.8562978E-03 (-0.2190834E-05) number of electron 674.0000010 magnetization -0.0427966 augmentation part 200.2202128 magnetization -0.0310099 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.133267 electrons x Angstroem Tr[quadrupol] -14251.267018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction -10.200139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69943E-02 rms(broyden)= 0.69942E-02 rms(prec ) = 0.75257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 20.1088 9.5430 3.9493 2.5486 2.3331 1.8933 1.8933 1.5724 1.5724 0.8574 0.8574 0.8911 0.8911 0.7005 0.7005 0.6163 0.6163 0.5846 0.0482 0.4818 0.4818 0.4201 0.4201 0.4280 0.3614 0.1647 0.1707 0.1707 0.1947 0.1916 0.3340 0.3223 0.3061 0.2965 0.2766 0.2655 0.2655 0.2649 0.2382 0.2442 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45172480 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406781.09240963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09378103 PAW double counting = 61573.04704277 -59951.69716877 entropy T*S EENTRO = -0.00012292 eigenvalues EBANDS = -2527.21888201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87311422 eV energy without entropy = -417.87299131 energy(sigma->0) = -417.87307325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6792 total energy-change (2. order) :-0.3522239E-03 (-0.1369326E-05) number of electron 674.0000010 magnetization -0.0419518 augmentation part 200.2196298 magnetization -0.0299611 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.133512 electrons x Angstroem Tr[quadrupol] -14251.259596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -10.218861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58123E-02 rms(broyden)= 0.58123E-02 rms(prec ) = 0.64866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 20.1023 9.6291 4.2276 2.5659 2.4659 1.8976 1.8976 1.6003 1.6003 0.8631 0.8631 0.8832 0.8832 0.7184 0.7184 0.6450 0.6450 0.0516 0.5795 0.5319 0.5319 0.4420 0.4235 0.3855 0.3855 0.1648 0.1684 0.1711 0.1950 0.1915 0.3501 0.3405 0.3263 0.3001 0.2967 0.2760 0.2643 0.2613 0.2613 0.2382 0.2442 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.43300033 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406781.06880025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09326862 PAW double counting = 61572.62866691 -59951.27400688 entropy T*S EENTRO = -0.00012192 eigenvalues EBANDS = -2527.22839377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87346645 eV energy without entropy = -417.87334453 energy(sigma->0) = -417.87342581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.3425767E-04 (-0.5830145E-06) number of electron 674.0000010 magnetization -0.0325272 augmentation part 200.2195057 magnetization -0.0204921 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.133799 electrons x Angstroem Tr[quadrupol] -14251.254018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -10.240854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49103E-02 rms(broyden)= 0.49102E-02 rms(prec ) = 0.53152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 20.0725 9.6498 4.5030 1.8934 1.8934 2.6189 2.4013 1.6322 1.6322 0.8066 0.8066 0.8079 0.8079 0.8827 0.8827 0.7374 0.7374 0.5839 0.5839 0.0547 0.5328 0.5328 0.4313 0.3476 0.3476 0.3698 0.1560 0.1647 0.1712 0.1909 0.1950 0.3340 0.3340 0.3143 0.3054 0.2873 0.2831 0.2633 0.2609 0.2381 0.2454 0.2465 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41100592 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406781.01788848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09265449 PAW double counting = 61572.23521840 -59950.87844446 entropy T*S EENTRO = -0.00012752 eigenvalues EBANDS = -2527.25883954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87350071 eV energy without entropy = -417.87337318 energy(sigma->0) = -417.87345820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5818 total energy-change (2. order) : 0.6829810E-04 (-0.3048464E-06) number of electron 674.0000010 magnetization -0.0289927 augmentation part 200.2194607 magnetization -0.0194376 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.133642 electrons x Angstroem Tr[quadrupol] -14251.270047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -9.830103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44121E-02 rms(broyden)= 0.44121E-02 rms(prec ) = 0.47666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 20.0767 9.7131 4.9501 2.7576 1.8953 1.8953 2.2652 1.7217 1.7217 0.8168 0.8168 0.9691 0.8693 0.8693 0.8483 0.7969 0.7969 0.6065 0.6065 0.5834 0.5101 0.5101 0.0573 0.4154 0.3483 0.3483 0.1451 0.3664 0.1647 0.1712 0.1908 0.1948 0.3342 0.3239 0.3082 0.2880 0.2880 0.2760 0.2633 0.2366 0.2503 0.2503 0.2437 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82175817 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406781.00353044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09247450 PAW double counting = 61572.21594775 -59950.85878455 entropy T*S EENTRO = -0.00012805 eigenvalues EBANDS = -2527.68409031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87343241 eV energy without entropy = -417.87330436 energy(sigma->0) = -417.87338972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6379 total energy-change (2. order) :-0.3805147E-04 (-0.3327918E-06) number of electron 674.0000010 magnetization -0.0291890 augmentation part 200.2194327 magnetization -0.0206923 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.133430 electrons x Angstroem Tr[quadrupol] -14251.281734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -9.416419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36029E-02 rms(broyden)= 0.36028E-02 rms(prec ) = 0.38042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 10.5016 5.0788 4.3271 2.2858 2.2858 1.6516 1.6516 1.5024 1.5024 1.0318 1.0318 0.7528 0.7528 0.7598 0.7598 0.7541 0.7541 0.5952 0.0589 0.5147 0.3518 0.3518 0.3984 0.3984 0.1546 0.1648 0.1712 0.1910 0.3504 0.3200 0.3200 0.2976 0.2913 0.2738 0.2738 0.2645 0.2356 0.2490 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.23544316 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.89589522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09164679 PAW double counting = 61571.99521348 -59950.63727568 entropy T*S EENTRO = -0.00012736 eigenvalues EBANDS = -2528.20539613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87347046 eV energy without entropy = -417.87334310 energy(sigma->0) = -417.87342801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.5575002E-04 (-0.5341039E-06) number of electron 674.0000010 magnetization -0.0261491 augmentation part 200.2192620 magnetization -0.0176898 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.133160 electrons x Angstroem Tr[quadrupol] -14251.292500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -9.000085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27734E-02 rms(broyden)= 0.27733E-02 rms(prec ) = 0.29315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 10.7093 5.4751 4.3286 2.5727 1.6497 1.6497 2.2652 1.5856 1.4508 1.4508 0.8752 0.8752 1.0265 0.7635 0.7635 0.6440 0.6440 0.6065 0.0590 0.5114 0.4480 0.4480 0.3974 0.3682 0.3682 0.1541 0.1648 0.1713 0.1910 0.3372 0.3298 0.3004 0.2917 0.2770 0.2770 0.2646 0.2338 0.2441 0.2477 0.2477 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65177956 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.76801672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09065469 PAW double counting = 61571.55573463 -59950.19633944 entropy T*S EENTRO = -0.00012970 eigenvalues EBANDS = -2528.75012973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87352621 eV energy without entropy = -417.87339651 energy(sigma->0) = -417.87348298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5710 total energy-change (2. order) :-0.4710468E-04 (-0.2670149E-06) number of electron 674.0000010 magnetization -0.0221028 augmentation part 200.2191939 magnetization -0.0145788 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.132824 electrons x Angstroem Tr[quadrupol] -14251.304643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000516 eV added-field ion interaction -8.581035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21455E-02 rms(broyden)= 0.21454E-02 rms(prec ) = 0.22409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 10.9846 5.7825 4.5097 2.6797 1.7022 1.7022 2.2627 1.6986 1.4304 1.4304 1.1648 0.9261 0.9261 0.6524 0.6524 0.7802 0.7802 0.6279 0.5906 0.0589 0.5075 0.5057 0.1484 0.3865 0.3865 0.1648 0.1712 0.1909 0.3211 0.3211 0.3377 0.3276 0.2278 0.2895 0.2895 0.2794 0.2599 0.2599 0.2657 0.2492 0.2424 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07083202 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.66440563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08993881 PAW double counting = 61571.35120062 -59949.99077652 entropy T*S EENTRO = -0.00012692 eigenvalues EBANDS = -2529.27315621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87357331 eV energy without entropy = -417.87344639 energy(sigma->0) = -417.87353101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5369 total energy-change (2. order) :-0.2855720E-04 (-0.1784962E-06) number of electron 674.0000010 magnetization -0.0129323 augmentation part 200.2190730 magnetization -0.0064792 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.132563 electrons x Angstroem Tr[quadrupol] -14251.319522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -8.168657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16735E-02 rms(broyden)= 0.16734E-02 rms(prec ) = 0.17639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 11.0595 6.4540 4.5823 2.9408 2.3538 1.6128 1.6128 1.9733 1.4495 1.4495 1.2931 0.8892 0.8892 0.7241 0.7241 0.8030 0.8030 0.6690 0.5942 0.0586 0.5335 0.5139 0.3961 0.3961 0.1476 0.3267 0.3267 0.3569 0.1647 0.1714 0.1911 0.2035 0.3263 0.3159 0.2917 0.2917 0.2701 0.2701 0.2646 0.2499 0.2403 0.2437 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48321232 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.61289751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08954217 PAW double counting = 61571.16447493 -59949.80316411 entropy T*S EENTRO = -0.00013247 eigenvalues EBANDS = -2529.73755770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87360187 eV energy without entropy = -417.87346940 energy(sigma->0) = -417.87355771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4975 total energy-change (2. order) :-0.5795937E-04 (-0.1132586E-06) number of electron 674.0000010 magnetization -0.0055765 augmentation part 200.2189697 magnetization -0.0016574 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.132298 electrons x Angstroem Tr[quadrupol] -14251.334798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -7.757579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11934E-02 rms(broyden)= 0.11933E-02 rms(prec ) = 0.12473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 11.2681 7.6156 4.6011 3.1409 2.2267 2.2267 1.6236 1.6236 1.5238 1.4494 1.4494 0.8660 0.8660 0.7346 0.7346 0.7637 0.7637 0.6943 0.6242 0.5763 0.5119 0.0596 0.4099 0.4099 0.3582 0.3582 0.1441 0.3604 0.1648 0.1712 0.1887 0.1940 0.3263 0.3163 0.3062 0.2925 0.2925 0.2650 0.2650 0.2565 0.2365 0.2426 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89429232 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.57411865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08929223 PAW double counting = 61571.11869706 -59949.75688821 entropy T*S EENTRO = -0.00013178 eigenvalues EBANDS = -2530.18772331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87365983 eV energy without entropy = -417.87352805 energy(sigma->0) = -417.87361590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5095 total energy-change (2. order) :-0.3909761E-04 (-0.1187734E-06) number of electron 674.0000010 magnetization -0.0022201 augmentation part 200.2188680 magnetization -0.0001222 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.132028 electrons x Angstroem Tr[quadrupol] -14251.370316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction -6.953926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65568E-03 rms(broyden)= 0.65540E-03 rms(prec ) = 0.70381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 11.2345 4.4107 3.1564 2.5445 1.9826 1.5398 1.5398 1.3304 1.1618 0.8712 0.8712 0.8272 0.8272 0.6305 0.6305 0.6129 0.6129 0.6161 0.5030 0.5030 0.0631 0.4274 0.3924 0.3567 0.1648 0.1712 0.3342 0.3211 0.3211 0.1919 0.1949 0.2077 0.2946 0.2792 0.2326 0.2660 0.2439 0.2439 0.2577 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69794750 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.53783520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08901424 PAW double counting = 61571.00618518 -59949.64390980 entropy T*S EENTRO = -0.00013378 eigenvalues EBANDS = -2531.02788758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87369893 eV energy without entropy = -417.87356514 energy(sigma->0) = -417.87365433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5668 total energy-change (2. order) :-0.2772563E-04 (-0.1808023E-06) number of electron 674.0000010 magnetization -0.0023463 augmentation part 200.2187698 magnetization -0.0012614 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131861 electrons x Angstroem Tr[quadrupol] -14251.426164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction -5.764863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19322E-03 rms(broyden)= 0.19225E-03 rms(prec ) = 0.20165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 11.3100 4.4727 3.5269 2.4862 1.9938 1.5648 1.5648 1.3445 1.1595 0.8774 0.8774 0.8783 0.7842 0.6153 0.6153 0.6866 0.6866 0.6021 0.0604 0.4966 0.4966 0.4435 0.4307 0.3947 0.3603 0.1648 0.1712 0.1880 0.1938 0.2057 0.3360 0.3139 0.3139 0.2934 0.2250 0.2711 0.2650 0.2444 0.2444 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.88701163 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.48951908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08852064 PAW double counting = 61570.74245309 -59949.37944506 entropy T*S EENTRO = -0.00013729 eigenvalues EBANDS = -2532.26553109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87372665 eV energy without entropy = -417.87358936 energy(sigma->0) = -417.87368089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2932 total energy-change (2. order) :-0.4636962E-04 (-0.2885856E-07) number of electron 674.0000010 magnetization 0.0002899 augmentation part 200.2187664 magnetization 0.0012765 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.131728 electrons x Angstroem Tr[quadrupol] -14251.485342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -4.579986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15311E-03 rms(broyden)= 0.15196E-03 rms(prec ) = 0.16641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 11.3179 4.0806 4.0806 2.3999 1.7775 1.6805 1.6805 1.2976 1.2976 1.0682 0.9056 0.9056 0.7961 0.7961 0.6012 0.6012 0.6871 0.6065 0.6065 0.0586 0.4981 0.4981 0.4624 0.3932 0.3932 0.1648 0.1712 0.1868 0.1928 0.2057 0.3549 0.3322 0.3174 0.3174 0.2964 0.2264 0.2718 0.2649 0.2443 0.2443 0.2512 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07188979 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.46773250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08843548 PAW double counting = 61570.76758377 -59949.40468804 entropy T*S EENTRO = -0.00013698 eigenvalues EBANDS = -2533.47204503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87377302 eV energy without entropy = -417.87363604 energy(sigma->0) = -417.87372736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.2438863E-04 (-0.3904780E-07) number of electron 674.0000010 magnetization -0.0004037 augmentation part 200.2187286 magnetization -0.0002086 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.131729 electrons x Angstroem Tr[quadrupol] -14251.524375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -3.793953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13006E-03 rms(broyden)= 0.12870E-03 rms(prec ) = 0.16797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 11.3416 4.1923 4.1923 2.5784 1.8995 1.8995 1.4893 1.4256 1.4256 1.0857 0.8585 0.8585 0.8206 0.8206 0.6134 0.6134 0.7388 0.7181 0.0584 0.5548 0.5077 0.5077 0.4584 0.4241 0.3994 0.3762 0.1712 0.1648 0.1859 0.1913 0.2060 0.3447 0.3251 0.3112 0.3112 0.2244 0.2851 0.2711 0.2645 0.2443 0.2443 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85792249 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.45164701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08840712 PAW double counting = 61570.81523816 -59949.45234535 entropy T*S EENTRO = -0.00013748 eigenvalues EBANDS = -2534.27415584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87379741 eV energy without entropy = -417.87365993 energy(sigma->0) = -417.87375158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) :-0.1473117E-04 (-0.2529530E-07) number of electron 674.0000010 magnetization -0.0014756 augmentation part 200.2187411 magnetization -0.0011883 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.131614 electrons x Angstroem Tr[quadrupol] -14251.544651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -3.397934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11974E-03 rms(broyden)= 0.11826E-03 rms(prec ) = 0.16447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 11.3575 4.2719 4.2719 2.5732 2.0955 2.0955 1.4262 1.4262 1.4246 1.0812 0.8727 0.8727 0.8476 0.8476 0.7904 0.6249 0.6249 0.7129 0.6107 0.6107 0.0451 0.5039 0.5039 0.4203 0.4203 0.3975 0.3763 0.1711 0.1648 0.1858 0.1914 0.3444 0.2060 0.3221 0.3051 0.3051 0.2247 0.2861 0.2709 0.2644 0.2442 0.2442 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25394203 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.44192041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08835627 PAW double counting = 61570.80852889 -59949.44570245 entropy T*S EENTRO = -0.00013680 eigenvalues EBANDS = -2534.67980018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87381214 eV energy without entropy = -417.87367534 energy(sigma->0) = -417.87376654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2791 total energy-change (2. order) :-0.1475860E-04 (-0.1544258E-07) number of electron 674.0000010 magnetization -0.0006646 augmentation part 200.2187563 magnetization -0.0001392 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.131534 electrons x Angstroem Tr[quadrupol] -14251.504854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -4.180769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11258E-03 rms(broyden)= 0.11102E-03 rms(prec ) = 0.14608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 10.2664 5.6076 3.6295 2.2555 2.0686 2.0686 1.3857 1.3316 1.3316 1.0878 0.8309 0.8309 0.7562 0.7562 0.6706 0.6706 0.0429 0.6241 0.5103 0.5103 0.4629 0.1647 0.1710 0.4307 0.1855 0.3927 0.3927 0.3714 0.3352 0.2204 0.3169 0.2977 0.2977 0.2885 0.2376 0.2443 0.2468 0.2501 0.2640 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47110800 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.42911600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08827683 PAW double counting = 61570.80224669 -59949.43940431 entropy T*S EENTRO = -0.00013665 eigenvalues EBANDS = -2533.90972197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87382690 eV energy without entropy = -417.87369026 energy(sigma->0) = -417.87378135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2801 total energy-change (2. order) :-0.1390209E-04 (-0.1666568E-07) number of electron 674.0000010 magnetization -0.0008466 augmentation part 200.2187524 magnetization -0.0005618 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131448 electrons x Angstroem Tr[quadrupol] -14251.424928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -5.746805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56379E-04 rms(broyden)= 0.53187E-04 rms(prec ) = 0.66514E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0730 10.2691 5.7001 3.7505 2.2250 2.2250 2.0594 1.3903 1.3359 1.3359 1.0607 1.0607 0.7856 0.7856 0.7834 0.6715 0.6715 0.0419 0.6011 0.5175 0.5175 0.4590 0.4325 0.3920 0.3920 0.3979 0.1647 0.1711 0.1856 0.3602 0.3295 0.2205 0.3014 0.3014 0.2918 0.2918 0.2376 0.2437 0.2468 0.2502 0.2643 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90507260 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.41907736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08823761 PAW double counting = 61570.82767984 -59949.46479144 entropy T*S EENTRO = -0.00013681 eigenvalues EBANDS = -2532.35374575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87384080 eV energy without entropy = -417.87370399 energy(sigma->0) = -417.87379520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.8283794E-05 (-0.1348185E-07) number of electron 674.0000010 magnetization -0.0008466 augmentation part 200.2187524 magnetization -0.0005618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.131391 electrons x Angstroem Tr[quadrupol] -14251.385108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -6.528343 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12353500 Ewald energy TEWEN = 356868.59228719 -Hartree energ DENC = -406780.41271270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08820626 PAW double counting = 61570.83335802 -59949.47042698 entropy T*S EENTRO = -0.00013705 eigenvalues EBANDS = -2531.57859213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87384909 eV energy without entropy = -417.87371204 energy(sigma->0) = -417.87380340 -------------------------------------------------------------------------------------------------------- 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 -73.8307 2 -73.8325 3 -73.8326 4 -73.8352 5 -73.8196 6 -73.8076 7 -73.8178 8 -73.8214 9 -73.8411 10 -73.8256 11 -73.8421 12 -73.8111 13 -73.8336 14 -73.8381 15 -73.8424 16 -73.8298 17 -74.3578 18 -74.3602 19 -74.3433 20 -74.3324 21 -74.3607 22 -74.3550 23 -74.3392 24 -74.3575 25 -74.3258 26 -74.3507 27 -74.3488 28 -74.3538 29 -74.3630 30 -74.3611 31 -74.3566 32 -74.3216 33 -74.3550 34 -74.3456 35 -74.3590 36 -74.3617 37 -74.3566 38 -74.3510 39 -74.3521 40 -74.3594 41 -74.3343 42 -74.3435 43 -74.3435 44 -74.3312 45 -74.3263 46 -74.3490 47 -74.3792 48 -74.3480 49 -73.8410 50 -73.8551 51 -73.8514 52 -73.8664 53 -74.2369 54 -73.8228 55 -73.8425 56 -73.8608 57 -73.8653 58 -73.8455 59 -73.8525 60 -73.8411 61 -73.8653 62 -73.8373 63 -73.8209 64 -73.8641 65 -40.3505 66 -39.6869 67 -39.4374 68 -40.6715 69 -76.9550 70 -77.2032 71 -76.9178 72 -75.8713 73 -95.1468 E-fermi : -0.1846 XC(G=0): -5.1058 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82786 E6 (eV) : -20.0118 E8 (eV) : -17.8161 % 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 392299.93882392133.82161************ -231.09057 -154.26476 126.34344 Hartree402625.41703402450.21337************ -196.11932 -132.35801 94.98877 E(xc) -2991.51307 -2991.32290 -3009.66856 -0.12378 -0.16369 0.09086 Local ************************813705.93066 425.87343 290.30610 -216.74361 n-local 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-.179E+02 -.370E-04 -.186E-04 -.853E-04 ----------------------------------------------------------------------------------------------- -.350E+02 -.143E+02 0.240E+02 -.114E-12 -.711E-13 -.257E-10 0.350E+02 0.143E+02 -.240E+02 -.781E-04 -.749E-04 0.168E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96051 6.34626 0.04933 -0.001158 0.001345 -0.003883 9.57605 8.74872 0.04845 -0.000907 0.002136 -0.005958 8.19071 6.34721 0.05818 -0.001890 0.006278 0.016395 6.80398 8.74782 0.05856 -0.000594 -0.000807 0.018535 12.34550 3.94570 0.04871 -0.002078 0.001879 -0.016064 10.96147 1.54776 0.04891 0.001642 -0.000905 0.001593 9.57701 3.94639 0.05147 -0.000845 0.004031 0.003489 2.64531 1.54716 0.04425 0.001328 0.002323 -0.016938 15.11968 8.74813 0.05924 0.004206 0.000845 0.019398 13.73169 6.34768 0.05397 0.003153 0.006673 -0.003398 12.34584 8.74776 0.05390 0.001364 0.003089 0.000227 5.41873 6.34704 0.05574 0.003058 0.006028 0.026393 8.19066 1.54683 0.05088 0.000201 0.002028 0.001470 6.80519 3.94667 0.05917 0.004284 0.004664 0.008340 5.41755 1.54572 0.05432 0.002295 0.001534 -0.003212 4.03184 3.94517 0.05416 0.003295 0.003870 -0.012072 12.34650 7.14478 2.34730 -0.002678 -0.000911 -0.019331 10.95935 4.74304 2.34871 -0.009675 -0.004271 -0.013238 9.57295 7.14835 2.34758 0.002447 0.000724 -0.006331 13.73447 4.74500 2.34263 -0.008631 -0.000894 -0.029720 10.96008 9.54458 2.35058 -0.001619 -0.005029 -0.012251 4.03328 2.34396 2.34677 -0.009246 -0.008624 -0.031591 8.19033 9.54546 2.34329 0.002358 -0.003479 -0.009131 12.34633 2.34103 2.34386 -0.017636 -0.016236 -0.029024 8.18386 4.74850 2.35804 0.008203 -0.002493 -0.002537 6.79804 7.14119 2.36584 0.001448 0.002922 0.024995 5.41744 4.74617 2.35797 -0.001514 -0.001668 -0.017585 15.12275 7.14202 2.35932 -0.003155 -0.000188 0.008660 9.57504 2.34319 2.34840 0.004146 -0.011709 -0.012200 13.73116 9.54307 2.34936 -0.001945 -0.000204 -0.004179 6.80119 2.34424 2.35087 0.012184 -0.009128 -0.017616 16.50494 9.53418 2.35924 0.001302 -0.002981 0.002484 5.42149 3.13624 4.60815 -0.004818 -0.020618 -0.042422 4.02679 5.53563 4.60816 -0.008753 -0.021303 -0.027174 2.63513 3.13542 4.59217 -0.026795 -0.016271 -0.053387 12.33973 5.53277 4.59667 -0.014115 -0.008554 -0.032500 6.80678 0.74093 4.60610 0.003300 -0.004537 -0.020049 10.95809 7.93509 4.60460 0.001300 -0.000825 -0.023208 4.02802 0.73807 4.60275 -0.005270 -0.004094 -0.023730 13.73014 7.94280 4.60571 -0.007663 -0.003444 -0.016754 9.57099 5.53365 4.61024 -0.001384 -0.003885 -0.017496 8.19387 3.14136 4.60854 0.010656 -0.009633 -0.020200 6.79595 5.54098 4.63595 -0.009690 -0.029478 -0.023813 10.95528 3.13718 4.61229 -0.014025 -0.012643 -0.017072 8.18895 7.93906 4.60961 -0.003538 0.004386 -0.015149 1.25362 0.73577 4.60149 -0.006253 -0.023744 -0.009520 5.41670 7.91717 4.65160 -0.007587 0.005104 -0.009362 9.57694 0.73875 4.60239 0.003558 -0.012164 -0.007450 6.81276 3.90263 6.90596 -0.007690 -0.037376 0.019046 5.41571 1.52044 6.90252 -0.010712 -0.028144 0.017137 4.00831 3.89197 6.86553 -0.022937 -0.021720 -0.011282 8.18596 1.52798 6.91378 0.009669 -0.018161 0.012798 5.39869 6.30182 6.93896 0.019081 0.006749 0.037621 15.10498 8.74622 6.90005 -0.012831 -0.009656 0.041284 13.69834 6.33248 6.87459 -0.019687 -0.013221 0.000061 12.33789 8.73491 6.90060 -0.006238 -0.010839 0.020560 2.63981 1.52348 6.90066 -0.022001 -0.025368 0.010209 12.33542 3.92559 6.90375 -0.017318 -0.007397 0.015604 10.95669 1.53064 6.90551 -0.005680 -0.006678 0.035249 9.57243 3.92549 6.93520 0.009083 0.001077 0.007041 9.57027 8.72705 6.90073 -0.006464 -0.006106 0.023613 8.19875 6.32601 6.91523 0.011920 -0.020245 0.070084 6.80918 8.73775 6.90627 -0.004188 -0.003707 0.043952 10.95263 6.32733 6.90454 -0.013493 -0.000786 0.025311 8.78946 3.21756 9.24375 -0.123407 -0.034571 -0.737390 8.33467 5.62069 9.04108 0.023812 0.226351 0.584942 5.61528 5.12599 9.43303 -0.069006 0.295117 0.045960 5.40877 6.71342 9.51029 -0.051875 -0.150374 0.064777 8.35859 5.73647 10.07511 -0.044325 -0.127813 -0.472184 5.05878 5.90786 9.07421 0.268241 0.228557 0.281400 8.80395 3.26266 10.22702 0.337975 0.036802 0.941665 6.48580 4.08196 10.30568 0.305802 0.347463 0.162891 7.84790 4.40825 10.83825 -0.449998 -0.439095 -0.746781 ----------------------------------------------------------------------------------- total drift: 0.000129 -0.000372 -0.000048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7017100116 eV energy without entropy= -455.7015729614 energy(sigma->0) = -455.70166433 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.213 7.204 7.792 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.212 7.203 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.835 32 0.364 0.271 7.201 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.275 7.200 7.841 35 0.366 0.274 7.198 7.839 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.836 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.198 7.837 41 0.365 0.272 7.200 7.837 42 0.365 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.201 7.838 45 0.365 0.272 7.202 7.839 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.198 7.837 49 0.373 0.216 7.216 7.805 50 0.376 0.216 7.202 7.794 51 0.376 0.215 7.215 7.806 52 0.377 0.218 7.202 7.797 53 0.358 0.246 7.164 7.768 54 0.375 0.213 7.210 7.798 55 0.374 0.213 7.212 7.799 56 0.376 0.216 7.201 7.794 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.793 60 0.378 0.220 7.209 7.807 61 0.376 0.216 7.201 7.793 62 0.381 0.222 7.216 7.819 63 0.374 0.213 7.209 7.796 64 0.376 0.217 7.201 7.794 65 1.147 0.650 0.345 2.142 66 1.088 0.602 0.299 1.989 67 1.100 0.696 0.323 2.119 68 1.166 0.615 0.346 2.127 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.786 71 0.150 0.637 0.000 0.787 72 0.152 0.628 0.000 0.781 73 0.518 0.670 0.098 1.286 -------------------------------------------------- tot 29.31 21.40 462.25 512.96 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5954.676 User time (sec): 4996.749 System time (sec): 957.927 Elapsed time (sec): 5956.844 Maximum memory used (kb): 214544. Average memory used (kb): N/A Minor page faults: 107520 Major page faults: 7 Voluntary context switches: 3151