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 2024.09.21 01:06:15 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- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 12 2.77 14 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 6 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.80 9 0.908 0.911 0.002- 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 25 2.77 17 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.80 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 22 2.77 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 39 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 46 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 19 2.78 43 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 32 2.76 34 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 21 2.77 30 2.77 29 2.77 27 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.77 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.82 35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 41 2.77 17 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.82 37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 26 2.78 42 2.78 45 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.76 48 2.77 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 38 2.77 46 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 44 2.77 24 2.77 39 2.77 47 2.78 57 2.80 59 2.81 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.826 0.077 0.158- 32 2.76 46 2.76 30 2.77 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.63 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80 54 2.81 63 2.81 34 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.82 36 2.82 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.81 60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.80 53 2.80 41 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.625 0.334 0.318- 71 1.00 60 2.54 66 0.458 0.588 0.312- 69 1.01 62 2.25 67 0.238 0.536 0.325- 70 1.01 68 1.59 72 1.60 53 2.77 68 0.138 0.700 0.328- 70 0.98 67 1.59 53 2.63 69 0.455 0.596 0.346- 66 1.01 70 0.149 0.617 0.313- 68 0.98 67 1.01 71 0.627 0.339 0.352- 65 1.00 72 0.370 0.428 0.355- 67 1.60 73 0.478 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658128960 0.661014750 0.001656430 0.408146860 0.911251690 0.001611670 0.408213750 0.661178500 0.002068890 0.158189600 0.911103500 0.002092730 0.908043280 0.411008360 0.001579100 0.908150120 0.161212030 0.001666480 0.658297480 0.411110760 0.001770110 0.158072840 0.161190980 0.001414540 0.908269090 0.911161330 0.002122540 0.908022730 0.661237540 0.001823100 0.658035850 0.911160440 0.001835280 0.158264300 0.661161270 0.002029550 0.658245730 0.161160600 0.001736890 0.408335570 0.411149210 0.002065510 0.408209230 0.161034580 0.001831850 0.158264950 0.410981280 0.001789460 0.741565310 0.744126650 0.080671130 0.741457970 0.493944040 0.080754170 0.491256950 0.744528050 0.080738460 0.991631880 0.494177550 0.080449550 0.491581680 0.994023080 0.080817110 0.241705840 0.244023910 0.080586840 0.241763000 0.994111210 0.080584920 0.991632980 0.243616380 0.080508220 0.491020080 0.494558600 0.081127710 0.241319470 0.743814660 0.081519440 0.241532780 0.494289870 0.081047210 0.992096640 0.743870020 0.081220320 0.741799750 0.243885560 0.080743380 0.741576930 0.993917290 0.080817340 0.491610530 0.244045820 0.080805180 0.992293220 0.992912470 0.081203870 0.325824900 0.326335430 0.158419220 0.075010680 0.576271280 0.158507430 0.074197430 0.326313630 0.157818840 0.824800030 0.576132040 0.158075270 0.575476840 0.077134500 0.158476070 0.575223520 0.826438260 0.158404730 0.324880610 0.076840800 0.158334500 0.824767960 0.827220090 0.158473730 0.575093840 0.576329250 0.158639960 0.575724500 0.327040740 0.158551420 0.324569030 0.576719490 0.159504340 0.824748780 0.326561030 0.158693060 0.325194370 0.826875680 0.158639570 0.074865730 0.076329900 0.158357730 0.076219030 0.824592550 0.160131180 0.825525380 0.076764390 0.158406960 0.411474390 0.405938600 0.237759490 0.409412090 0.157979530 0.237650150 0.158781990 0.405016980 0.236198880 0.659039740 0.158934990 0.238055160 0.159079350 0.656333290 0.238933140 0.906943630 0.910760050 0.237695630 0.905700430 0.659343610 0.236592680 0.657996300 0.909627410 0.237599530 0.158711190 0.158332100 0.237553720 0.908066320 0.408760030 0.237684490 0.908567590 0.159330360 0.237837000 0.659031770 0.408790440 0.238845170 0.408753210 0.908823980 0.237621580 0.410206280 0.658780810 0.238101860 0.159177900 0.909940470 0.237922420 0.658241210 0.658992920 0.237754660 0.624756650 0.334082200 0.317949510 0.457963750 0.587718770 0.311787940 0.238096030 0.536136120 0.325158600 0.137746600 0.699770200 0.328342060 0.454856090 0.595932950 0.346413210 0.148732610 0.616864820 0.312802570 0.627277710 0.339448130 0.352351610 0.370223170 0.427816160 0.354710780 0.478470180 0.457003430 0.372336570 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) 0.65812896 0.66101475 0.00165643 0.40814686 0.91125169 0.00161167 0.40821375 0.66117850 0.00206889 0.15818960 0.91110350 0.00209273 0.90804328 0.41100836 0.00157910 0.90815012 0.16121203 0.00166648 0.65829748 0.41111076 0.00177011 0.15807284 0.16119098 0.00141454 0.90826909 0.91116133 0.00212254 0.90802273 0.66123754 0.00182310 0.65803585 0.91116044 0.00183528 0.15826430 0.66116127 0.00202955 0.65824573 0.16116060 0.00173689 0.40833557 0.41114921 0.00206551 0.40820923 0.16103458 0.00183185 0.15826495 0.41098128 0.00178946 0.74156531 0.74412665 0.08067113 0.74145797 0.49394404 0.08075417 0.49125695 0.74452805 0.08073846 0.99163188 0.49417755 0.08044955 0.49158168 0.99402308 0.08081711 0.24170584 0.24402391 0.08058684 0.24176300 0.99411121 0.08058492 0.99163298 0.24361638 0.08050822 0.49102008 0.49455860 0.08112771 0.24131947 0.74381466 0.08151944 0.24153278 0.49428987 0.08104721 0.99209664 0.74387002 0.08122032 0.74179975 0.24388556 0.08074338 0.74157693 0.99391729 0.08081734 0.49161053 0.24404582 0.08080518 0.99229322 0.99291247 0.08120387 0.32582490 0.32633543 0.15841922 0.07501068 0.57627128 0.15850743 0.07419743 0.32631363 0.15781884 0.82480003 0.57613204 0.15807527 0.57547684 0.07713450 0.15847607 0.57522352 0.82643826 0.15840473 0.32488061 0.07684080 0.15833450 0.82476796 0.82722009 0.15847373 0.57509384 0.57632925 0.15863996 0.57572450 0.32704074 0.15855142 0.32456903 0.57671949 0.15950434 0.82474878 0.32656103 0.15869306 0.32519437 0.82687568 0.15863957 0.07486573 0.07632990 0.15835773 0.07621903 0.82459255 0.16013118 0.82552538 0.07676439 0.15840696 0.41147439 0.40593860 0.23775949 0.40941209 0.15797953 0.23765015 0.15878199 0.40501698 0.23619888 0.65903974 0.15893499 0.23805516 0.15907935 0.65633329 0.23893314 0.90694363 0.91076005 0.23769563 0.90570043 0.65934361 0.23659268 0.65799630 0.90962741 0.23759953 0.15871119 0.15833210 0.23755372 0.90806632 0.40876003 0.23768449 0.90856759 0.15933036 0.23783700 0.65903177 0.40879044 0.23884517 0.40875321 0.90882398 0.23762158 0.41020628 0.65878081 0.23810186 0.15917790 0.90994047 0.23792242 0.65824121 0.65899292 0.23775466 0.62475665 0.33408220 0.31794951 0.45796375 0.58771877 0.31178794 0.23809603 0.53613612 0.32515860 0.13774660 0.69977020 0.32834206 0.45485609 0.59593295 0.34641321 0.14873261 0.61686482 0.31280257 0.62727771 0.33944813 0.35235161 0.37022317 0.42781616 0.35471078 0.47847018 0.45700343 0.37233657 position of ions in cartesian coordinates (Angst): 10.96091020 6.34675689 0.04812329 9.57655969 8.74941586 0.04682290 8.19103341 6.34832914 0.06010625 6.80448747 8.74799301 0.06079886 12.34578728 3.94631154 0.04587667 10.96223868 1.54788310 0.04841527 9.57744863 3.94729474 0.05142597 2.64609143 1.54768099 0.04109580 15.12086311 8.74854827 0.06166491 13.73269205 6.34889601 0.05296545 12.34654768 8.74853972 0.05331931 5.41977374 6.34816370 0.05896333 8.19128901 1.54738929 0.05046085 6.80635949 3.94766392 0.06000805 5.41846116 1.54617931 0.05321966 4.03292103 3.94605153 0.05198813 12.34668708 7.14475878 2.34369101 10.95862256 4.74262146 2.34610352 9.57376887 7.14861284 2.34564711 13.73356973 4.74486351 2.33725357 10.96043200 9.54414834 2.34793208 4.03250209 2.34300434 2.34124218 8.19120623 9.54499452 2.34118640 12.34460895 2.33909143 2.33895808 8.18544991 4.74852218 2.35695576 6.79878279 7.14176320 2.36833646 5.41791989 4.74594196 2.35461704 15.12287985 7.14229474 2.35964630 9.57622551 2.34167597 2.34579004 13.73151749 9.54313259 2.34793876 6.80329145 2.34321471 2.34758548 16.50561334 9.53348478 2.35916839 5.42141124 3.13332136 4.60246065 4.02616602 5.53308941 4.60502336 2.63152221 3.13311205 4.58501816 12.33823247 5.53175249 4.59246807 6.80784437 0.74060967 4.60411228 10.95876274 7.93507666 4.60203968 4.02788133 0.73778970 4.59999933 13.72977062 7.94258343 4.60404430 9.57085854 5.53364601 4.60887368 8.19593256 3.14009342 4.60630138 6.79547871 5.53739292 4.63398600 10.95418019 3.13548747 4.61041636 8.18913978 7.93927657 4.60886235 1.25315962 0.73288428 4.60067422 5.41611908 7.91735501 4.65219722 9.57805543 0.73705605 4.60210447 6.81227452 3.89763406 6.90748696 5.41486164 1.51684614 6.90431037 4.00559061 3.88878509 6.86214748 8.18775457 1.52602002 6.91607689 5.40204646 6.30180768 6.94158433 15.10394340 8.74469536 6.90563168 13.69644604 6.33071137 6.87358832 12.33761092 8.73382028 6.90283974 2.63732069 1.52023135 6.90150885 12.33357922 3.92472412 6.90530803 10.95643619 1.52981618 6.90973881 9.57272705 3.92501611 6.93902859 9.56982434 8.72610612 6.90348034 8.19983291 6.32530763 6.91743364 6.80899745 8.73682614 6.91222047 10.95094679 6.32734421 6.90734664 8.77858099 3.20770225 9.23720056 8.33538636 5.64300290 9.05819209 5.61178952 5.14773023 9.44664203 5.40632271 6.71886873 9.53912922 8.34646693 5.72187164 10.06413974 5.06854177 5.92284975 9.08766954 8.83627749 3.25922342 10.23666459 6.47620356 4.10769224 10.30520417 7.83812529 4.38793486 10.81727591 -------------------------------------------------------------------------------------------------------- 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 4542 (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) : 0.4233635E+04 (-0.2539480E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14246.250843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008469 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085195 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407239.17392923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42867667 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00246294 eigenvalues EBANDS = 2476.71806061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.63489945 eV energy without entropy = 4233.63736239 energy(sigma->0) = 4233.63572043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337707E+04 (-0.3934231E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14246.250843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008469 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085195 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407239.17392923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42867667 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00299292 eigenvalues EBANDS = -1860.98849366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.07218480 eV energy without entropy = -104.06919188 energy(sigma->0) = -104.07118716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3226845E+03 (-0.3021032E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14246.250843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008469 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085195 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407239.17392923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42867667 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00964214 eigenvalues EBANDS = -2183.68561044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.75666652 eV energy without entropy = -426.76630866 energy(sigma->0) = -426.75988057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8509444E+01 (-0.8402721E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14246.250843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008469 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085195 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407239.17392923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42867667 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01311383 eigenvalues EBANDS = -2192.19852599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26611038 eV energy without entropy = -435.27922421 energy(sigma->0) = -435.27048166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2945760E+00 (-0.2934885E+00) number of electron 674.0000010 magnetization 69.7868722 augmentation part 188.6895536 magnetization 54.6044063 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14246.250843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99551E+01 rms(broyden)= 0.99548E+01 rms(prec ) = 0.10022E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085195 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407239.17392923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42867667 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01319362 eigenvalues EBANDS = -2192.49318180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.56068640 eV energy without entropy = -435.57388002 energy(sigma->0) = -435.56508427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9722 total energy-change (2. order) : 0.5650940E+02 (-0.1139400E+02) number of electron 674.0000011 magnetization 66.3916386 augmentation part 198.5203685 magnetization 48.1510120 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.050871 electrons x Angstroem Tr[quadrupol] -14237.295467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 0.252213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67411E+01 rms(broyden)= 0.67409E+01 rms(prec ) = 0.69229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 1.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90452056 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406512.63404934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.76953588 PAW double counting = 52091.94238606 -50383.18749430 entropy T*S EENTRO = 0.00437551 eigenvalues EBANDS = -2780.00233869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.05128563 eV energy without entropy = -379.05566115 energy(sigma->0) = -379.05274414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9888 total energy-change (2. order) :-0.1160205E+03 (-0.1573751E+02) number of electron 674.0000011 magnetization 63.2769863 augmentation part 194.5912886 magnetization 52.7815131 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.638141 electrons x Angstroem Tr[quadrupol] -14261.229595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011913 eV added-field ion interaction -14.587659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89471E+01 rms(broyden)= 0.89469E+01 rms(prec ) = 0.99644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 1.4207 0.3565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.05281107 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -407334.53671799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04207767 PAW double counting = 57330.65669071 -55668.52433196 entropy T*S EENTRO = -0.00179434 eigenvalues EBANDS = -1998.91226755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.07175370 eV energy without entropy = -495.06995936 energy(sigma->0) = -495.07115559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9813 total energy-change (2. order) : 0.1096152E+03 (-0.5795518E+01) number of electron 674.0000011 magnetization 61.4124050 augmentation part 201.4475151 magnetization 46.4170412 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.319436 electrons x Angstroem Tr[quadrupol] -14249.099222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002985 eV added-field ion interaction 6.349102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34688E+01 rms(broyden)= 0.34686E+01 rms(prec ) = 0.41489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 1.8861 0.6088 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.99850000 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406738.70536492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.43122224 PAW double counting = 60523.26380447 -58895.72857078 entropy T*S EENTRO = -0.00486196 eigenvalues EBANDS = -2476.86306668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45655894 eV energy without entropy = -385.45169698 energy(sigma->0) = -385.45493829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.1402925E+03 (-0.5042890E+01) number of electron 674.0000011 magnetization 59.4706201 augmentation part 196.5728721 magnetization 46.6804613 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.446015 electrons x Angstroem Tr[quadrupol] -14243.468633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.347406 eV added-field ion interaction -37.648139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91444E+01 rms(broyden)= 0.91442E+01 rms(prec ) = 0.12679E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 2.1675 0.7285 0.3144 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.65683844 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406668.10204460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05820613 PAW double counting = 61350.51252981 -59727.09184642 entropy T*S EENTRO = -0.00035252 eigenvalues EBANDS = -2637.93420411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.74909457 eV energy without entropy = -525.74874205 energy(sigma->0) = -525.74897706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) : 0.1391399E+03 (-0.3410363E+01) number of electron 674.0000011 magnetization 58.1610271 augmentation part 201.4468277 magnetization 40.6477488 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.620618 electrons x Angstroem Tr[quadrupol] -14249.938484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011268 eV added-field ion interaction -0.626436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35956E+01 rms(broyden)= 0.35952E+01 rms(prec ) = 0.39820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.2301 0.7487 0.3815 0.2707 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01467918 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406786.17823241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54647419 PAW double counting = 62224.72413393 -60609.39555903 entropy T*S EENTRO = 0.00838326 eigenvalues EBANDS = -2414.48082469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.60916688 eV energy without entropy = -386.61755014 energy(sigma->0) = -386.61196130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.1103242E+02 (-0.6850600E+00) number of electron 674.0000011 magnetization 57.4014906 augmentation part 201.3545313 magnetization 40.7043308 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.083689 electrons x Angstroem Tr[quadrupol] -14249.717271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 0.084474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18611E+01 rms(broyden)= 0.18610E+01 rms(prec ) = 0.20783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 2.0021 0.7283 0.7283 0.3248 0.3248 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73665185 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406792.19763958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.91064200 PAW double counting = 62461.15274566 -60846.72528757 entropy T*S EENTRO = -0.00065445 eigenvalues EBANDS = -2395.60498665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57675004 eV energy without entropy = -375.57609560 energy(sigma->0) = -375.57653189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.3924104E+01 (-0.5411608E+00) number of electron 674.0000011 magnetization 56.1963220 augmentation part 200.9883972 magnetization 39.7821651 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.192829 electrons x Angstroem Tr[quadrupol] -14248.775421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001088 eV added-field ion interaction -1.531354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13840E+01 rms(broyden)= 0.13839E+01 rms(prec ) = 0.14846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.9825 0.7869 0.7869 0.5385 0.3053 0.3053 0.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11994182 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406784.61558773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02294992 PAW double counting = 61934.57477051 -60312.73327438 entropy T*S EENTRO = -0.00637963 eigenvalues EBANDS = -2410.01505369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50085450 eV energy without entropy = -379.49447487 energy(sigma->0) = -379.49872795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.2782436E+01 (-0.1806742E+00) number of electron 674.0000011 magnetization 54.1444996 augmentation part 200.7958851 magnetization 38.4065573 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.130274 electrons x Angstroem Tr[quadrupol] -14249.377972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction -1.811950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13026E+01 rms(broyden)= 0.13025E+01 rms(prec ) = 0.13748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 2.0802 0.9673 0.7114 0.7114 0.3389 0.3389 0.1067 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83993707 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406812.29814475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.72900876 PAW double counting = 61936.08341049 -60313.48458022 entropy T*S EENTRO = -0.00659255 eigenvalues EBANDS = -2383.29810842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28329092 eV energy without entropy = -382.27669837 energy(sigma->0) = -382.28109340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) :-0.1039489E+01 (-0.6228133E-01) number of electron 674.0000011 magnetization 52.1563813 augmentation part 200.5892115 magnetization 36.2675229 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.100327 electrons x Angstroem Tr[quadrupol] -14250.874209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction -0.497410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10088E+01 rms(broyden)= 0.10088E+01 rms(prec ) = 0.10545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 2.1478 1.0614 0.7405 0.7405 0.5491 0.1067 0.3082 0.3082 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15467843 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406861.62191444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.51663552 PAW double counting = 62117.14104366 -60496.01934641 entropy T*S EENTRO = -0.00930981 eigenvalues EBANDS = -2333.63634543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32277979 eV energy without entropy = -383.31346998 energy(sigma->0) = -383.31967652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) :-0.2314092E+01 (-0.5165178E-01) number of electron 674.0000011 magnetization 48.6758566 augmentation part 200.4968548 magnetization 32.8949824 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.101426 electrons x Angstroem Tr[quadrupol] -14251.867564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction 0.404995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88220E+00 rms(broyden)= 0.88218E+00 rms(prec ) = 0.91605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 2.1582 1.0345 1.0345 0.7058 0.7058 0.1067 0.3139 0.3139 0.3282 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05707684 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406893.22424572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77252161 PAW double counting = 62175.09883012 -60554.77425336 entropy T*S EENTRO = -0.00382308 eigenvalues EBANDS = -2302.71475669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63687160 eV energy without entropy = -385.63304852 energy(sigma->0) = -385.63559724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4747996E+01 (-0.1169731E+00) number of electron 674.0000011 magnetization 44.4031251 augmentation part 200.3820702 magnetization 29.5041532 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.116455 electrons x Angstroem Tr[quadrupol] -14252.922129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 0.812462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82276E+00 rms(broyden)= 0.82274E+00 rms(prec ) = 0.87003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 1.9352 1.9352 1.1933 0.6179 0.6179 0.6002 0.1067 0.3192 0.3192 0.2697 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46444851 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406928.14375184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.98435874 PAW double counting = 62085.70473568 -60465.06983206 entropy T*S EENTRO = -0.00561135 eigenvalues EBANDS = -2270.47099350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.38486712 eV energy without entropy = -390.37925577 energy(sigma->0) = -390.38299667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.5279156E+01 (-0.1809385E+00) number of electron 674.0000011 magnetization 38.0763191 augmentation part 200.2351593 magnetization 24.1172691 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.202123 electrons x Angstroem Tr[quadrupol] -14253.427921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001195 eV added-field ion interaction -7.032703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69682E+00 rms(broyden)= 0.69680E+00 rms(prec ) = 0.75314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 2.7115 2.7115 1.1191 0.7531 0.6619 0.6619 0.1067 0.3199 0.3199 0.3593 0.2589 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61848456 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406957.66056040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.90224834 PAW double counting = 61868.07860989 -60245.75406444 entropy T*S EENTRO = -0.01172381 eigenvalues EBANDS = -2236.98879547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.66402263 eV energy without entropy = -395.65229882 energy(sigma->0) = -395.66011469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12597 total energy-change (2. order) :-0.6561639E+01 (-0.3614301E+00) number of electron 674.0000011 magnetization 36.1950901 augmentation part 200.0952656 magnetization 24.6016128 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.264474 electrons x Angstroem Tr[quadrupol] -14254.204087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002046 eV added-field ion interaction -12.358489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72679E+00 rms(broyden)= 0.72678E+00 rms(prec ) = 0.76282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 3.4148 2.4805 1.0424 0.8789 0.6468 0.6468 0.1067 0.3495 0.3495 0.3433 0.2964 0.2589 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.29184788 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406983.09666398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.15079810 PAW double counting = 61599.39782200 -59974.69089946 entropy T*S EENTRO = -0.01950196 eigenvalues EBANDS = -2211.41084255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.22566129 eV energy without entropy = -402.20615932 energy(sigma->0) = -402.21916063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.1200028E+01 (-0.3822778E-01) number of electron 674.0000011 magnetization 34.1535670 augmentation part 200.0834977 magnetization 23.3069867 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.279324 electrons x Angstroem Tr[quadrupol] -14254.289200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002283 eV added-field ion interaction -14.719225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67183E+00 rms(broyden)= 0.67183E+00 rms(prec ) = 0.70885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 3.8410 2.4163 0.9836 0.9836 0.6265 0.6265 0.4614 0.4614 0.1067 0.3012 0.3012 0.2830 0.2090 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.93087582 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406984.96639223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.44218757 PAW double counting = 61583.84171695 -59959.05111961 entropy T*S EENTRO = -0.01976159 eigenvalues EBANDS = -2207.75497463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.42568903 eV energy without entropy = -403.40592744 energy(sigma->0) = -403.41910183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11219 total energy-change (2. order) :-0.1854472E+01 (-0.4751120E-01) number of electron 674.0000011 magnetization 27.2561944 augmentation part 200.0527280 magnetization 17.2260421 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.289993 electrons x Angstroem Tr[quadrupol] -14254.352818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002460 eV added-field ion interaction -16.146643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65032E+00 rms(broyden)= 0.65031E+00 rms(prec ) = 0.69512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 5.3846 2.2929 1.0518 1.0518 0.7075 0.7075 0.7716 0.6476 0.1067 0.3162 0.3162 0.3439 0.2585 0.2085 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50328031 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406982.36601295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.09759486 PAW double counting = 61578.66077545 -59953.88522128 entropy T*S EENTRO = -0.01069757 eigenvalues EBANDS = -2209.43165841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.28016090 eV energy without entropy = -405.26946333 energy(sigma->0) = -405.27659504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13591 total energy-change (2. order) :-0.4182430E+01 (-0.2712962E+00) number of electron 674.0000011 magnetization 21.4976739 augmentation part 200.0195558 magnetization 13.7466072 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.294277 electrons x Angstroem Tr[quadrupol] -14254.561343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002533 eV added-field ion interaction -15.507163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56795E+00 rms(broyden)= 0.56794E+00 rms(prec ) = 0.59899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 8.1366 2.1632 1.3882 1.3882 0.9464 0.6957 0.6957 0.5952 0.1067 0.3890 0.3173 0.3173 0.2926 0.2621 0.2075 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.14268679 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406968.05767009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.85136395 PAW double counting = 61554.36923926 -59929.72808881 entropy T*S EENTRO = -0.01953585 eigenvalues EBANDS = -2225.17236504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46259111 eV energy without entropy = -409.44305525 energy(sigma->0) = -409.45607915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12734 total energy-change (2. order) :-0.2518055E+01 (-0.1324875E+00) number of electron 674.0000011 magnetization 19.4618294 augmentation part 199.9986416 magnetization 14.6476394 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.249467 electrons x Angstroem Tr[quadrupol] -14254.604327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001821 eV added-field ion interaction -10.912933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58536E+00 rms(broyden)= 0.58535E+00 rms(prec ) = 0.59226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 8.8903 2.1702 1.4646 1.4646 0.9098 0.7031 0.7031 0.6084 0.3911 0.1067 0.3192 0.3192 0.2704 0.2704 0.2085 0.2085 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.73762968 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406945.48439918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52466350 PAW double counting = 61555.07229269 -59930.89093416 entropy T*S EENTRO = -0.02910005 eigenvalues EBANDS = -2252.06257735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98064617 eV energy without entropy = -411.95154612 energy(sigma->0) = -411.97094615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.1578578E+01 (-0.1389289E-01) number of electron 674.0000011 magnetization 18.6388035 augmentation part 200.0030502 magnetization 14.7729796 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.238648 electrons x Angstroem Tr[quadrupol] -14254.479233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001666 eV added-field ion interaction -9.015575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57082E+00 rms(broyden)= 0.57082E+00 rms(prec ) = 0.57713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 9.0029 2.1774 1.4701 1.4701 0.9073 0.7047 0.7047 0.6101 0.3882 0.3183 0.3183 0.1067 0.2700 0.2700 0.2072 0.1943 0.1716 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63514249 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406931.73679996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91571191 PAW double counting = 61533.63231765 -59909.50768875 entropy T*S EENTRO = -0.02060824 eigenvalues EBANDS = -2267.62907837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55922456 eV energy without entropy = -413.53861633 energy(sigma->0) = -413.55235515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.5080839E+00 (-0.3814408E-02) number of electron 674.0000011 magnetization 17.0362844 augmentation part 200.0124047 magnetization 13.5279279 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.238572 electrons x Angstroem Tr[quadrupol] -14254.362234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -9.012706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56921E+00 rms(broyden)= 0.56921E+00 rms(prec ) = 0.57726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 9.4530 2.1924 1.4804 1.4804 0.9216 0.7076 0.7076 0.6103 0.4401 0.4401 0.1067 0.3903 0.3179 0.3179 0.2875 0.2641 0.2072 0.2043 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63801254 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406926.31377334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40527808 PAW double counting = 61519.66044167 -59895.50382117 entropy T*S EENTRO = -0.01677669 eigenvalues EBANDS = -2273.08844825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06730846 eV energy without entropy = -414.05053177 energy(sigma->0) = -414.06171623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.3131131E+00 (-0.5276346E-02) number of electron 674.0000011 magnetization 13.3802836 augmentation part 200.0142984 magnetization 10.5209006 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.235163 electrons x Angstroem Tr[quadrupol] -14254.197342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -8.883910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57036E+00 rms(broyden)= 0.57036E+00 rms(prec ) = 0.58052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 10.7168 2.2020 1.4975 1.4975 0.9594 0.8428 0.8428 0.7021 0.7021 0.6088 0.4088 0.1067 0.3195 0.3195 0.2919 0.2919 0.2521 0.2075 0.1919 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76685502 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406917.75536023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07960306 PAW double counting = 61501.37138998 -59877.20534708 entropy T*S EENTRO = -0.00760859 eigenvalues EBANDS = -2281.78173242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38042159 eV energy without entropy = -414.37281299 energy(sigma->0) = -414.37788539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12424 total energy-change (2. order) :-0.5138699E+00 (-0.1644202E-01) number of electron 674.0000011 magnetization 9.0067649 augmentation part 200.0290173 magnetization 7.1544834 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.216939 electrons x Angstroem Tr[quadrupol] -14253.844845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -8.195472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48747E+00 rms(broyden)= 0.48747E+00 rms(prec ) = 0.49556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 13.0808 2.1453 1.6966 1.6966 1.1522 1.1522 0.8831 0.6955 0.6955 0.5638 0.5638 0.1067 0.3749 0.3162 0.3162 0.3318 0.2564 0.2564 0.2074 0.1923 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.45553441 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406899.42318066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49281032 PAW double counting = 61475.28501643 -59851.20380296 entropy T*S EENTRO = 0.01264229 eigenvalues EBANDS = -2300.66509000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89429148 eV energy without entropy = -414.90693377 energy(sigma->0) = -414.89850558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12172 total energy-change (2. order) :-0.4504048E+00 (-0.1151469E-01) number of electron 674.0000011 magnetization 6.8731201 augmentation part 200.0394928 magnetization 5.5135558 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.170045 electrons x Angstroem Tr[quadrupol] -14253.179982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction -4.901856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33998E+00 rms(broyden)= 0.33998E+00 rms(prec ) = 0.34796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 15.1763 2.0432 1.8599 1.8599 1.2586 1.2586 0.7205 0.7205 0.6764 0.6764 0.6952 0.5171 0.1067 0.3694 0.3168 0.3168 0.3053 0.2611 0.2488 0.2075 0.1923 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74968144 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406870.47920237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84240967 PAW double counting = 61488.65892591 -59864.97370556 entropy T*S EENTRO = 0.01039034 eigenvalues EBANDS = -2332.30497440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34469627 eV energy without entropy = -415.35508661 energy(sigma->0) = -415.34815972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.3841752E+00 (-0.5078656E-02) number of electron 674.0000011 magnetization 5.8508309 augmentation part 200.0686089 magnetization 4.8288566 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.145992 electrons x Angstroem Tr[quadrupol] -14252.346251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction -3.772915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29563E+00 rms(broyden)= 0.29563E+00 rms(prec ) = 0.31373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 17.1911 1.9341 1.9341 1.9502 1.3980 1.3980 0.8392 0.8392 0.6909 0.6909 0.6741 0.5664 0.1067 0.3807 0.3174 0.3174 0.3036 0.3036 0.2570 0.2472 0.2074 0.1923 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87884444 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406838.89666987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21244528 PAW double counting = 61546.58438793 -59923.60666503 entropy T*S EENTRO = 0.00721930 eigenvalues EBANDS = -2364.06021223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72887149 eV energy without entropy = -415.73609079 energy(sigma->0) = -415.73127793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.3416067E+00 (-0.3959737E-02) number of electron 674.0000011 magnetization 4.9989480 augmentation part 200.1179156 magnetization 4.0878523 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.127367 electrons x Angstroem Tr[quadrupol] -14251.690617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction -2.531548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27707E+00 rms(broyden)= 0.27707E+00 rms(prec ) = 0.30365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 19.5665 2.0394 2.0394 1.7868 1.6415 1.6415 0.8993 0.8993 0.6871 0.6871 0.6411 0.6411 0.4382 0.1067 0.3611 0.3170 0.3170 0.3159 0.2588 0.2506 0.2074 0.1922 0.1661 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12036016 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406812.24163165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67094272 PAW double counting = 61594.84812641 -59972.51359739 entropy T*S EENTRO = 0.00612361 eigenvalues EBANDS = -2391.11258072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07047818 eV energy without entropy = -416.07660179 energy(sigma->0) = -416.07251939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10662 total energy-change (2. order) :-0.4471212E+00 (-0.3638779E-02) number of electron 674.0000011 magnetization 4.5585678 augmentation part 200.1790555 magnetization 3.7414947 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.106755 electrons x Angstroem Tr[quadrupol] -14250.914665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction -1.166310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15852E+00 rms(broyden)= 0.15851E+00 rms(prec ) = 0.17663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 21.0676 2.2778 2.2778 1.8478 1.8478 1.5258 0.9064 0.9064 0.6893 0.6893 0.6769 0.6769 0.5727 0.1067 0.3959 0.3170 0.3170 0.3296 0.3084 0.2600 0.2486 0.2074 0.1923 0.1664 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48573968 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406780.96619050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96291212 PAW double counting = 61647.05510121 -60025.44994816 entropy T*S EENTRO = 0.00543806 eigenvalues EBANDS = -2422.76243047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51759937 eV energy without entropy = -416.52303742 energy(sigma->0) = -416.51941205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.3742923E+00 (-0.1821967E-02) number of electron 674.0000011 magnetization 3.6202810 augmentation part 200.2046530 magnetization 2.8777921 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.057937 electrons x Angstroem Tr[quadrupol] -14250.265406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -2.707305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12355E+00 rms(broyden)= 0.12354E+00 rms(prec ) = 0.12849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 21.9666 2.2817 2.2817 1.9859 1.9859 1.4340 0.9260 0.9260 0.6990 0.6990 0.7271 0.7271 0.5844 0.4470 0.1067 0.3626 0.3169 0.3169 0.3111 0.2966 0.2596 0.2490 0.2074 0.1923 0.1664 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94498027 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406762.61996948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47023194 PAW double counting = 61663.92309077 -60042.56848640 entropy T*S EENTRO = 0.00479087 eigenvalues EBANDS = -2439.19830839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89189172 eV energy without entropy = -416.89668259 energy(sigma->0) = -416.89348867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.1574469E+00 (-0.1256552E-02) number of electron 674.0000011 magnetization 2.7354907 augmentation part 200.2251279 magnetization 2.1944666 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.020978 electrons x Angstroem Tr[quadrupol] -14249.776703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.293204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88508E-01 rms(broyden)= 0.88505E-01 rms(prec ) = 0.91604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 22.5942 2.5313 2.5313 1.8207 1.8207 1.4357 0.9787 0.9787 0.7950 0.7950 0.6997 0.6997 0.5684 0.5684 0.1067 0.4002 0.3171 0.3171 0.3346 0.3086 0.2737 0.2600 0.2478 0.2074 0.1923 0.1665 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35916632 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406744.50205889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18694377 PAW double counting = 61678.31077818 -60057.22715250 entropy T*S EENTRO = 0.00266600 eigenvalues EBANDS = -2458.33146024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04933866 eV energy without entropy = -417.05200466 energy(sigma->0) = -417.05022732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10607 total energy-change (2. order) :-0.1196317E+00 (-0.9125861E-03) number of electron 674.0000011 magnetization 1.8925808 augmentation part 200.2387300 magnetization 1.5373548 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.009917 electrons x Angstroem Tr[quadrupol] -14249.318803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.670536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93518E-01 rms(broyden)= 0.93516E-01 rms(prec ) = 0.99936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 22.8754 2.6259 2.6259 1.7296 1.7296 1.4678 1.0675 1.0675 0.8195 0.8195 0.6958 0.6958 0.6211 0.5707 0.4299 0.1067 0.3168 0.3168 0.3423 0.3034 0.3034 0.2601 0.2476 0.2074 0.1923 0.2173 0.1664 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98184411 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406729.77142765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98443996 PAW double counting = 61682.81645513 -60061.85978064 entropy T*S EENTRO = 0.00015596 eigenvalues EBANDS = -2473.47243596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16897040 eV energy without entropy = -417.16912635 energy(sigma->0) = -417.16902238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.5656537E-01 (-0.7973853E-03) number of electron 674.0000011 magnetization 1.3074639 augmentation part 200.2427502 magnetization 1.1318341 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.012060 electrons x Angstroem Tr[quadrupol] -14248.850588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.815454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89791E-01 rms(broyden)= 0.89790E-01 rms(prec ) = 0.10200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 23.0684 2.6882 2.6882 1.6515 1.5267 1.5267 1.2116 1.2116 0.6949 0.6949 0.7849 0.7849 0.7268 0.5646 0.5646 0.1067 0.3905 0.3568 0.3169 0.3169 0.3119 0.2895 0.2597 0.2488 0.2074 0.1923 0.1666 0.1677 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83692531 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406715.60803423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87819378 PAW double counting = 61678.12559479 -60057.13617854 entropy T*S EENTRO = -0.00080884 eigenvalues EBANDS = -2487.47300674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22553577 eV energy without entropy = -417.22472693 energy(sigma->0) = -417.22526615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.6172081E-01 (-0.8147158E-03) number of electron 674.0000011 magnetization 0.6389481 augmentation part 200.2369735 magnetization 0.5809348 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.016234 electrons x Angstroem Tr[quadrupol] -14248.488227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.049233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57371E-01 rms(broyden)= 0.57370E-01 rms(prec ) = 0.61534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 23.5733 2.8117 2.8117 2.0978 1.4506 1.4506 1.4396 1.0698 1.0698 0.7929 0.7929 0.6968 0.6968 0.6182 0.5541 0.4704 0.1067 0.3680 0.3168 0.3168 0.3255 0.3085 0.2729 0.2594 0.2485 0.2074 0.1923 0.1688 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60314265 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406705.13526264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81582174 PAW double counting = 61663.36786026 -60042.15242942 entropy T*S EENTRO = -0.00067284 eigenvalues EBANDS = -2497.93749502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28725658 eV energy without entropy = -417.28658374 energy(sigma->0) = -417.28703230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.1283050E+00 (-0.9822379E-03) number of electron 674.0000011 magnetization -0.2210303 augmentation part 200.2322837 magnetization -0.1498956 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.012942 electrons x Angstroem Tr[quadrupol] -14248.121254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.797828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54511E-01 rms(broyden)= 0.54509E-01 rms(prec ) = 0.59990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 24.0840 2.8955 2.8955 2.0142 1.8147 1.5928 1.5928 1.0768 1.0768 0.8094 0.8094 0.6975 0.6975 0.6419 0.5440 0.5440 0.4144 0.1067 0.3596 0.3169 0.3169 0.3127 0.3127 0.2592 0.2592 0.2492 0.2074 0.1923 0.1689 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85454986 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406693.47176853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68531706 PAW double counting = 61653.39305527 -60032.00224190 entropy T*S EENTRO = -0.00074031 eigenvalues EBANDS = -2510.02551169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41556154 eV energy without entropy = -417.41482123 energy(sigma->0) = -417.41531477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.1037346E+00 (-0.1374891E-02) number of electron 674.0000011 magnetization -0.4528041 augmentation part 200.2335782 magnetization -0.2211392 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.019731 electrons x Angstroem Tr[quadrupol] -14247.660720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.157488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58403E-01 rms(broyden)= 0.58402E-01 rms(prec ) = 0.62869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 24.2749 4.2169 2.2267 2.2267 1.7815 1.5857 1.5857 1.1943 1.1943 0.8357 0.8357 0.6957 0.6957 0.6120 0.6008 0.6008 0.4753 0.1067 0.3612 0.3612 0.3169 0.3169 0.3119 0.2958 0.2598 0.2498 0.2526 0.2074 0.1923 0.1688 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49488420 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406679.32162130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55032381 PAW double counting = 61654.09902430 -60032.67449869 entropy T*S EENTRO = -0.00002665 eigenvalues EBANDS = -2523.81916049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51929615 eV energy without entropy = -417.51926950 energy(sigma->0) = -417.51928726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.5664762E-01 (-0.6180010E-03) number of electron 674.0000011 magnetization -0.4426448 augmentation part 200.2337479 magnetization -0.1816309 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032156 electrons x Angstroem Tr[quadrupol] -14247.415611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.790422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58570E-01 rms(broyden)= 0.58569E-01 rms(prec ) = 0.61547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 24.3247 4.9680 2.3861 2.3861 1.7139 1.4659 1.4659 1.3337 1.3337 0.8698 0.8698 0.6951 0.6951 0.6510 0.6510 0.5402 0.5402 0.1067 0.3871 0.3711 0.3169 0.3169 0.3088 0.3088 0.2603 0.2603 0.2488 0.2074 0.1923 0.1966 0.1688 0.1663 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86193080 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406672.52755984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48711735 PAW double counting = 61655.50559050 -60034.06092466 entropy T*S EENTRO = 0.00009212 eigenvalues EBANDS = -2529.99396874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57594377 eV energy without entropy = -417.57603589 energy(sigma->0) = -417.57597447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.5505827E-01 (-0.6411976E-03) number of electron 674.0000011 magnetization -0.2803499 augmentation part 200.2303245 magnetization -0.0486762 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.049017 electrons x Angstroem Tr[quadrupol] -14247.247271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.582970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41825E-01 rms(broyden)= 0.41824E-01 rms(prec ) = 0.43709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.3072 5.4386 2.5382 2.5382 1.5744 1.4926 1.4926 1.3503 1.3503 0.8921 0.8921 0.6954 0.6954 0.6964 0.6964 0.5349 0.4960 0.4960 0.1067 0.3792 0.3577 0.3169 0.3169 0.3088 0.2996 0.2591 0.2569 0.2487 0.2074 0.1923 0.1688 0.1663 0.1663 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06934296 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406668.46380543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44525844 PAW double counting = 61655.15204637 -60033.64697946 entropy T*S EENTRO = 0.00011009 eigenvalues EBANDS = -2533.33875371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63100204 eV energy without entropy = -417.63111213 energy(sigma->0) = -417.63103873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.3784671E-01 (-0.3717815E-03) number of electron 674.0000011 magnetization -0.2108737 augmentation part 200.2259789 magnetization -0.0395675 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063012 electrons x Angstroem Tr[quadrupol] -14247.183524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.132462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27693E-01 rms(broyden)= 0.27692E-01 rms(prec ) = 0.28488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 24.4172 6.1080 2.6136 2.6136 1.4677 1.4677 1.4902 1.4735 1.4735 0.8593 0.8593 0.8329 0.8329 0.6964 0.6964 0.5985 0.5516 0.5516 0.3987 0.1067 0.3689 0.3169 0.3169 0.3121 0.3121 0.2767 0.2598 0.2495 0.2495 0.2074 0.1923 0.1690 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51980508 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406667.36743316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43171968 PAW double counting = 61652.46726741 -60030.88390369 entropy T*S EENTRO = 0.00004435 eigenvalues EBANDS = -2533.98812712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66884874 eV energy without entropy = -417.66889309 energy(sigma->0) = -417.66886353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.6153569E-01 (-0.4106411E-03) number of electron 674.0000011 magnetization -0.2256755 augmentation part 200.2253053 magnetization -0.1032047 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.077344 electrons x Angstroem Tr[quadrupol] -14247.093608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -3.614196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21224E-01 rms(broyden)= 0.21223E-01 rms(prec ) = 0.22085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 24.5561 7.5580 2.6965 2.6965 1.7353 1.7353 1.4987 1.4987 1.2705 0.9105 0.9105 0.6959 0.6959 0.7959 0.7959 0.6668 0.6668 0.5714 0.5714 0.1067 0.3906 0.3611 0.3169 0.3169 0.3105 0.3105 0.2692 0.2597 0.2487 0.2487 0.2074 0.1923 0.1689 0.1677 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03801230 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406665.14260538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37718018 PAW double counting = 61653.31097738 -60031.72409639 entropy T*S EENTRO = -0.00014870 eigenvalues EBANDS = -2535.74148253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73038444 eV energy without entropy = -417.73023574 energy(sigma->0) = -417.73033487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.6737630E-01 (-0.2559130E-03) number of electron 674.0000011 magnetization -0.1481752 augmentation part 200.2267965 magnetization -0.0462724 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.087775 electrons x Angstroem Tr[quadrupol] -14247.002213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -3.839733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16727E-01 rms(broyden)= 0.16726E-01 rms(prec ) = 0.18555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6110 24.5630 9.2331 2.8391 2.8391 1.8612 1.5594 1.5594 1.4919 1.4919 0.9740 0.9740 0.9419 0.6958 0.6958 0.7951 0.7951 0.6276 0.5462 0.5462 0.1067 0.4061 0.3169 0.3169 0.3679 0.3546 0.3090 0.3090 0.2678 0.2596 0.2482 0.2482 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81242456 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406662.34903623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30037412 PAW double counting = 61657.62214594 -60036.10033236 entropy T*S EENTRO = -0.00019404 eigenvalues EBANDS = -2538.23492141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79776074 eV energy without entropy = -417.79756670 energy(sigma->0) = -417.79769606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) :-0.9848147E-01 (-0.2363226E-03) number of electron 674.0000011 magnetization -0.0654945 augmentation part 200.2278742 magnetization -0.0042232 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.098253 electrons x Angstroem Tr[quadrupol] -14246.957745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -4.004913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10004E-01 rms(broyden)= 0.10004E-01 rms(prec ) = 0.10372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 24.4161 10.6849 2.9606 2.9606 2.1994 1.5800 1.5800 1.5444 1.5444 1.0184 1.0184 0.9480 0.8029 0.8029 0.6958 0.6958 0.6350 0.5731 0.5731 0.5320 0.1067 0.3928 0.3664 0.3169 0.3169 0.3248 0.3074 0.3074 0.2662 0.2595 0.2489 0.2470 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64718759 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406661.09051892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20524050 PAW double counting = 61659.74081515 -60038.24891235 entropy T*S EENTRO = -0.00024113 eigenvalues EBANDS = -2539.30159176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89624221 eV energy without entropy = -417.89600108 energy(sigma->0) = -417.89616183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) :-0.2573812E-01 (-0.5196394E-04) number of electron 674.0000011 magnetization -0.0429207 augmentation part 200.2287119 magnetization -0.0114536 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105287 electrons x Angstroem Tr[quadrupol] -14246.970174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -3.977501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64680E-02 rms(broyden)= 0.64675E-02 rms(prec ) = 0.70185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6386 24.3689 11.4169 3.0316 3.0316 2.3506 1.5752 1.5752 1.5948 1.5948 1.0351 1.0351 0.9540 0.8231 0.8231 0.6958 0.6958 0.6541 0.5789 0.5611 0.5611 0.4445 0.1067 0.3855 0.3627 0.3169 0.3169 0.3144 0.3117 0.2995 0.2663 0.2596 0.2486 0.2472 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67455799 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406661.31566862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18315002 PAW double counting = 61660.61237705 -60039.13920717 entropy T*S EENTRO = -0.00030450 eigenvalues EBANDS = -2539.08866379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92198033 eV energy without entropy = -417.92167583 energy(sigma->0) = -417.92187883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9942 total energy-change (2. order) :-0.4256157E-02 (-0.1794571E-04) number of electron 674.0000011 magnetization -0.0174212 augmentation part 200.2300053 magnetization 0.0031461 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110903 electrons x Angstroem Tr[quadrupol] -14247.004034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -3.527893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43316E-02 rms(broyden)= 0.43312E-02 rms(prec ) = 0.51079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 24.3011 11.7443 2.9662 2.9662 2.3799 1.7393 1.7393 1.5585 1.5585 1.0860 1.0268 1.0268 0.8250 0.8250 0.6959 0.6959 0.7279 0.6250 0.6250 0.5548 0.5548 0.1067 0.3916 0.3721 0.3169 0.3169 0.3443 0.3094 0.3094 0.2890 0.2656 0.2595 0.2488 0.2471 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12413070 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406661.49310405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17743182 PAW double counting = 61661.52254443 -60040.07384733 entropy T*S EENTRO = -0.00034688 eigenvalues EBANDS = -2539.33482387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92623648 eV energy without entropy = -417.92588960 energy(sigma->0) = -417.92612086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8378 total energy-change (2. order) :-0.2818865E-03 (-0.5736252E-05) number of electron 674.0000011 magnetization -0.0049415 augmentation part 200.2295235 magnetization 0.0076670 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113486 electrons x Angstroem Tr[quadrupol] -14247.033779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -3.271439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30086E-02 rms(broyden)= 0.30084E-02 rms(prec ) = 0.34690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 24.2969 11.8941 2.9735 2.9735 2.3161 1.7968 1.7968 1.5569 1.5569 1.2558 1.0494 1.0494 0.8374 0.8374 0.6959 0.6959 0.7842 0.6531 0.6531 0.5596 0.5596 0.1067 0.3955 0.3955 0.3591 0.3169 0.3169 0.3214 0.3081 0.3081 0.2682 0.2597 0.2630 0.2485 0.2470 0.2074 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38056778 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406662.07287727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18082253 PAW double counting = 61660.89195858 -60039.43805386 entropy T*S EENTRO = -0.00033776 eigenvalues EBANDS = -2539.02037705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92651837 eV energy without entropy = -417.92618061 energy(sigma->0) = -417.92640578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7730 total energy-change (2. order) :-0.5349821E-03 (-0.2962255E-05) number of electron 674.0000011 magnetization 0.0012829 augmentation part 200.2293364 magnetization 0.0089149 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.115712 electrons x Angstroem Tr[quadrupol] -14247.060643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -2.990379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19889E-02 rms(broyden)= 0.19888E-02 rms(prec ) = 0.23106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5986 24.2909 11.9690 3.0707 3.0707 2.0612 1.9414 1.9414 1.5464 1.5464 1.3492 1.0369 1.0369 0.8785 0.8785 0.6959 0.6959 0.7934 0.7934 0.7263 0.5587 0.5587 0.5537 0.1067 0.4016 0.3802 0.3578 0.3169 0.3169 0.3123 0.3123 0.3004 0.2074 0.2663 0.2597 0.2469 0.2489 0.2515 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66161296 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406662.56970575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18214168 PAW double counting = 61660.48395521 -60039.03063605 entropy T*S EENTRO = -0.00035568 eigenvalues EBANDS = -2538.80584442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92705335 eV energy without entropy = -417.92669768 energy(sigma->0) = -417.92693479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7266 total energy-change (2. order) :-0.5673247E-03 (-0.1752776E-05) number of electron 674.0000011 magnetization 0.0093173 augmentation part 200.2295605 magnetization 0.0138920 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117552 electrons x Angstroem Tr[quadrupol] -14247.102251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -2.336466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21065E-02 rms(broyden)= 0.21064E-02 rms(prec ) = 0.26350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 24.2784 12.0134 3.0771 3.0771 2.3283 2.3283 1.5481 1.5481 1.5404 1.5404 1.0791 1.0172 1.0172 0.9042 0.8295 0.8295 0.6959 0.6959 0.6587 0.6070 0.5618 0.5618 0.1067 0.4145 0.3872 0.3682 0.3169 0.3169 0.3375 0.3092 0.3092 0.3012 0.2074 0.2662 0.2595 0.2505 0.2476 0.2476 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31551287 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406662.91373978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18173467 PAW double counting = 61660.47220547 -60039.02487739 entropy T*S EENTRO = -0.00036408 eigenvalues EBANDS = -2539.10987114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92762068 eV energy without entropy = -417.92725660 energy(sigma->0) = -417.92749932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.3608749E-03 (-0.1310974E-05) number of electron 674.0000011 magnetization 0.0119870 augmentation part 200.2295381 magnetization 0.0132576 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.122015 electrons x Angstroem Tr[quadrupol] -14246.866375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -7.157767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35405E-02 rms(broyden)= 0.35404E-02 rms(prec ) = 0.50351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 24.2740 12.0558 3.0472 3.0472 2.5932 2.5932 1.5521 1.5521 1.5992 1.5992 1.2404 1.0543 1.0543 0.8364 0.8364 0.6959 0.6959 0.8115 0.6550 0.6550 0.5702 0.5702 0.5443 0.1067 0.3927 0.3927 0.3169 0.3169 0.3541 0.3286 0.3102 0.3102 0.2882 0.2074 0.2660 0.2595 0.2488 0.2473 0.2446 0.1923 0.1689 0.1676 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49418084 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406663.37368933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18256441 PAW double counting = 61660.18409421 -60038.73813277 entropy T*S EENTRO = -0.00037331 eigenvalues EBANDS = -2533.82840430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92798155 eV energy without entropy = -417.92760824 energy(sigma->0) = -417.92785712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6589 total energy-change (2. order) :-0.2202287E-03 (-0.5840433E-06) number of electron 674.0000011 magnetization 0.0098177 augmentation part 200.2293607 magnetization 0.0098542 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.125274 electrons x Angstroem Tr[quadrupol] -14246.757471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -9.591580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27522E-02 rms(broyden)= 0.27521E-02 rms(prec ) = 0.40770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 24.1868 12.0652 3.7869 2.4350 2.1390 2.1390 1.5376 1.5376 1.3424 1.2819 1.2819 0.8240 0.8240 0.7061 0.7061 0.6111 0.6111 0.5550 0.5550 0.0861 0.4493 0.4021 0.3683 0.3683 0.1689 0.1659 0.1659 0.1675 0.1923 0.2075 0.3204 0.3109 0.3048 0.2934 0.2830 0.2658 0.2592 0.2510 0.2475 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06034426 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406663.69242827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18391376 PAW double counting = 61659.75003584 -60038.29981486 entropy T*S EENTRO = -0.00035955 eigenvalues EBANDS = -2531.08167167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92820178 eV energy without entropy = -417.92784224 energy(sigma->0) = -417.92808193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6325 total energy-change (2. order) :-0.2257355E-03 (-0.5149005E-06) number of electron 674.0000011 magnetization 0.0087970 augmentation part 200.2295217 magnetization 0.0088398 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.125933 electrons x Angstroem Tr[quadrupol] -14246.722966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -10.393548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16487E-02 rms(broyden)= 0.16485E-02 rms(prec ) = 0.22397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5992 24.1839 12.0618 3.8986 2.5301 2.2131 2.2131 1.5311 1.5311 1.3653 1.3653 1.2096 0.8630 0.8630 0.7094 0.7094 0.6146 0.6146 0.6030 0.5320 0.5320 0.0621 0.4048 0.4048 0.3583 0.3583 0.1659 0.1659 0.1689 0.1676 0.1923 0.2075 0.3203 0.3068 0.2967 0.2967 0.2813 0.2658 0.2591 0.2455 0.2485 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.25837081 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406663.80409451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18334287 PAW double counting = 61659.92347456 -60038.47689808 entropy T*S EENTRO = -0.00036635 eigenvalues EBANDS = -2530.16403550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92842752 eV energy without entropy = -417.92806116 energy(sigma->0) = -417.92830540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6275 total energy-change (2. order) :-0.2454417E-03 (-0.4032630E-06) number of electron 674.0000011 magnetization 0.0076868 augmentation part 200.2294750 magnetization 0.0077120 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.126180 electrons x Angstroem Tr[quadrupol] -14246.710013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -10.790361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89312E-03 rms(broyden)= 0.89269E-03 rms(prec ) = 0.11050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 24.1920 12.0457 3.9805 2.5825 2.2240 2.2240 1.5222 1.5222 1.4329 1.4329 1.0427 0.8709 0.8709 0.7385 0.7385 0.6854 0.6854 0.6228 0.5593 0.5593 0.0606 0.4722 0.4041 0.3842 0.3637 0.3364 0.1659 0.1659 0.1689 0.1675 0.1922 0.2075 0.3198 0.3092 0.3019 0.2874 0.2658 0.2590 0.2540 0.2490 0.2490 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.86155614 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.06016818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18386077 PAW double counting = 61659.78824007 -60038.34092587 entropy T*S EENTRO = -0.00035984 eigenvalues EBANDS = -2529.51265474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92867296 eV energy without entropy = -417.92831311 energy(sigma->0) = -417.92855301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5096 total energy-change (2. order) :-0.2198400E-03 (-0.2038975E-06) number of electron 674.0000011 magnetization 0.0041725 augmentation part 200.2293331 magnetization 0.0044658 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.126387 electrons x Angstroem Tr[quadrupol] -14246.712740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -10.808101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94831E-03 rms(broyden)= 0.94809E-03 rms(prec ) = 0.13498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5760 24.2018 12.0166 4.0846 2.6413 2.1642 2.1642 1.7927 1.5247 1.5247 1.1780 1.1780 1.0689 1.0689 0.7523 0.7523 0.7665 0.7665 0.5791 0.5791 0.6004 0.5812 0.0577 0.4425 0.4032 0.3766 0.3652 0.1659 0.1659 0.1689 0.1675 0.1922 0.2075 0.3261 0.3191 0.3068 0.2941 0.2941 0.2658 0.2611 0.2592 0.2468 0.2468 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.84381530 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.27803097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18446534 PAW double counting = 61659.64518674 -60038.19677138 entropy T*S EENTRO = -0.00036099 eigenvalues EBANDS = -2529.27897554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92889280 eV energy without entropy = -417.92853181 energy(sigma->0) = -417.92877247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.2597117E-03 (-0.1108009E-06) number of electron 674.0000011 magnetization -0.0002274 augmentation part 200.2292612 magnetization 0.0008352 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.126550 electrons x Angstroem Tr[quadrupol] -14246.729516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -10.444437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42474E-03 rms(broyden)= 0.42423E-03 rms(prec ) = 0.45250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 24.2203 11.9932 4.3861 3.0968 2.2042 2.0909 2.0909 1.5164 1.5164 1.2700 1.2700 1.0598 1.0598 0.7998 0.7998 0.7386 0.7386 0.6264 0.6264 0.5739 0.5739 0.0447 0.5321 0.4060 0.4060 0.3742 0.3643 0.1922 0.1659 0.1659 0.1689 0.1675 0.2075 0.3246 0.3184 0.3062 0.2948 0.2948 0.2458 0.2472 0.2483 0.2660 0.2619 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20747808 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.38889322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18464721 PAW double counting = 61659.55995237 -60038.11148626 entropy T*S EENTRO = -0.00036275 eigenvalues EBANDS = -2529.53226664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92915251 eV energy without entropy = -417.92878976 energy(sigma->0) = -417.92903159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.4193718E-03 (-0.2082846E-06) number of electron 674.0000011 magnetization -0.0008225 augmentation part 200.2292077 magnetization 0.0008427 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.126356 electrons x Angstroem Tr[quadrupol] -14246.765939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -9.674454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59905E-03 rms(broyden)= 0.59871E-03 rms(prec ) = 0.78210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 20.7765 11.7127 4.4877 2.8643 2.2983 2.0082 1.6437 1.6437 1.5060 1.2597 0.9543 0.8474 0.7779 0.7779 0.0412 0.6307 0.6307 0.5634 0.5634 0.5320 0.4517 0.3926 0.3755 0.3620 0.1923 0.1659 0.1659 0.1673 0.1689 0.3339 0.3056 0.3056 0.3126 0.2990 0.2341 0.2533 0.2475 0.2471 0.2658 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97746184 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.53932001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18467388 PAW double counting = 61659.53096925 -60038.08322398 entropy T*S EENTRO = -0.00035990 eigenvalues EBANDS = -2530.15155165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92957188 eV energy without entropy = -417.92921198 energy(sigma->0) = -417.92945191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3508 total energy-change (2. order) :-0.2614288E-03 (-0.7000736E-07) number of electron 674.0000011 magnetization -0.0003205 augmentation part 200.2292301 magnetization 0.0011424 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.126196 electrons x Angstroem Tr[quadrupol] -14246.801223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -8.909157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54993E-03 rms(broyden)= 0.54957E-03 rms(prec ) = 0.72543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 20.7785 11.7604 4.5656 3.1532 2.2750 2.1641 1.6695 1.6695 1.4087 1.4087 1.0015 0.8785 0.8785 0.7697 0.6338 0.6338 0.6109 0.5496 0.5496 0.0414 0.4618 0.4164 0.3927 0.3731 0.3579 0.1923 0.1659 0.1659 0.1673 0.1689 0.3294 0.3076 0.3076 0.3003 0.2826 0.2331 0.2665 0.2641 0.2531 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74276071 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.59571561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18452183 PAW double counting = 61659.59980008 -60038.15311552 entropy T*S EENTRO = -0.00036310 eigenvalues EBANDS = -2530.85950039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92983331 eV energy without entropy = -417.92947021 energy(sigma->0) = -417.92971228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3736 total energy-change (2. order) :-0.1996397E-03 (-0.6931067E-07) number of electron 674.0000011 magnetization 0.0002882 augmentation part 200.2291928 magnetization 0.0013522 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.126150 electrons x Angstroem Tr[quadrupol] -14246.837165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -8.153124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38757E-03 rms(broyden)= 0.38705E-03 rms(prec ) = 0.49062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 20.7759 11.7708 4.8618 3.4256 2.2805 2.2805 1.6920 1.6920 1.4267 1.4267 0.9768 0.9768 0.9001 0.7344 0.6852 0.6852 0.6216 0.5861 0.5861 0.0419 0.4807 0.4654 0.3943 0.3943 0.3721 0.1923 0.1659 0.1659 0.1673 0.1689 0.3348 0.2306 0.3211 0.3066 0.3066 0.2993 0.2670 0.2670 0.2660 0.2523 0.2472 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49879384 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.66562347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18458468 PAW double counting = 61659.61056790 -60038.16419428 entropy T*S EENTRO = -0.00036123 eigenvalues EBANDS = -2531.54557908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93003295 eV energy without entropy = -417.92967172 energy(sigma->0) = -417.92991254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3841 total energy-change (2. order) :-0.1825483E-03 (-0.7124720E-07) number of electron 674.0000011 magnetization 0.0012065 augmentation part 200.2291661 magnetization 0.0018892 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.126073 electrons x Angstroem Tr[quadrupol] -14246.872953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -7.395824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28519E-03 rms(broyden)= 0.28450E-03 rms(prec ) = 0.34676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 20.7754 11.7656 5.6336 3.5108 2.3366 2.3366 1.6433 1.6433 1.6127 1.6127 1.2013 1.0136 0.8650 0.8650 0.7764 0.6359 0.6359 0.0419 0.6113 0.5504 0.5504 0.4740 0.4526 0.3943 0.1925 0.1659 0.1659 0.1673 0.1689 0.3720 0.3515 0.2250 0.3348 0.3218 0.3073 0.3073 0.2994 0.2673 0.2660 0.2565 0.2505 0.2461 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25609468 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.72676302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18462213 PAW double counting = 61659.62650688 -60038.18034983 entropy T*S EENTRO = -0.00036326 eigenvalues EBANDS = -2532.24174178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93021550 eV energy without entropy = -417.92985224 energy(sigma->0) = -417.93009441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3869 total energy-change (2. order) :-0.1462559E-03 (-0.7171829E-07) number of electron 674.0000011 magnetization -0.0004586 augmentation part 200.2291367 magnetization -0.0002397 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.126010 electrons x Angstroem Tr[quadrupol] -14246.908836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -6.640189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16582E-03 rms(broyden)= 0.16461E-03 rms(prec ) = 0.17939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 20.8067 11.7255 6.6134 3.7438 2.4294 2.3216 1.9112 1.6599 1.6599 1.3987 1.3987 0.9545 0.9545 0.8277 0.7153 0.7153 0.6783 0.0447 0.6182 0.6071 0.5463 0.5325 0.4536 0.4536 0.3942 0.3721 0.1923 0.1659 0.1659 0.1673 0.1689 0.2252 0.3396 0.3339 0.3152 0.3015 0.3015 0.3004 0.2660 0.2675 0.2587 0.2508 0.2468 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01172978 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.77839153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18468276 PAW double counting = 61659.62705989 -60038.18098119 entropy T*S EENTRO = -0.00036461 eigenvalues EBANDS = -2532.94587554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93036176 eV energy without entropy = -417.92999715 energy(sigma->0) = -417.93024022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.9510724E-04 (-0.4810462E-07) number of electron 674.0000011 magnetization -0.0016938 augmentation part 200.2291423 magnetization -0.0011807 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.125872 electrons x Angstroem Tr[quadrupol] -14246.926168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -6.257404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18187E-03 rms(broyden)= 0.18078E-03 rms(prec ) = 0.22152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 12.0834 6.9957 6.9957 3.4235 2.3252 2.3252 1.8234 1.4469 1.4469 1.0139 0.8633 0.8633 0.8641 0.8641 0.7866 0.0436 0.6131 0.6131 0.5624 0.5328 0.5328 0.4254 0.4150 0.1658 0.1658 0.1673 0.1689 0.3773 0.3552 0.3338 0.3233 0.3094 0.3094 0.2957 0.2509 0.2421 0.2432 0.2453 0.2673 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.39451590 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.77553758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18456019 PAW double counting = 61659.60358392 -60038.15734932 entropy T*S EENTRO = -0.00036450 eigenvalues EBANDS = -2533.33164416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93045686 eV energy without entropy = -417.93009236 energy(sigma->0) = -417.93033536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3151 total energy-change (2. order) :-0.5419680E-04 (-0.3685644E-07) number of electron 674.0000011 magnetization -0.0016130 augmentation part 200.2291543 magnetization -0.0008851 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.125786 electrons x Angstroem Tr[quadrupol] -14246.943774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -5.877827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15101E-03 rms(broyden)= 0.14969E-03 rms(prec ) = 0.17569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 12.1202 7.4262 7.4262 3.6118 2.4372 2.3270 1.8223 1.3675 1.3675 1.0743 1.0743 0.9731 0.9731 0.8104 0.8104 0.6745 0.0470 0.6353 0.5639 0.5639 0.5279 0.5279 0.4158 0.1689 0.1673 0.1658 0.1658 0.3774 0.3635 0.3367 0.3236 0.3113 0.3113 0.2423 0.2423 0.2504 0.2450 0.2671 0.2647 0.2963 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77409287 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.76053943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18442975 PAW double counting = 61659.58452345 -60038.13809919 entropy T*S EENTRO = -0.00036427 eigenvalues EBANDS = -2533.72633294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93051106 eV energy without entropy = -417.93014679 energy(sigma->0) = -417.93038964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3151 total energy-change (2. order) :-0.3060872E-04 (-0.3657389E-07) number of electron 674.0000011 magnetization -0.0009212 augmentation part 200.2291521 magnetization -0.0003264 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.125760 electrons x Angstroem Tr[quadrupol] -14246.980643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -5.126150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94732E-04 rms(broyden)= 0.92612E-04 rms(prec ) = 0.10732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 12.1966 7.7492 7.7492 3.5874 2.5377 2.2901 1.8446 1.6214 1.3367 1.3367 1.0598 0.9223 0.9223 0.8512 0.7407 0.7407 0.0517 0.6073 0.6073 0.5479 0.5479 0.5624 0.4132 0.4093 0.1658 0.1658 0.1689 0.1674 0.3732 0.3617 0.3360 0.3236 0.3084 0.3084 0.2961 0.2409 0.2422 0.2449 0.2504 0.2700 0.2652 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52577070 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.75052122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18437591 PAW double counting = 61659.58493726 -60038.13839915 entropy T*S EENTRO = -0.00036488 eigenvalues EBANDS = -2534.48811898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93054167 eV energy without entropy = -417.93017679 energy(sigma->0) = -417.93042004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2573 total energy-change (2. order) :-0.9333293E-05 (-0.1226733E-07) number of electron 674.0000011 magnetization -0.0009212 augmentation part 200.2291521 magnetization -0.0003264 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.125770 electrons x Angstroem Tr[quadrupol] -14247.018426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -4.376066 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27585461 Ewald energy TEWEN = 356754.20114538 -Hartree energ DENC = -406664.75470780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18439258 PAW double counting = 61659.58476893 -60038.13816948 entropy T*S EENTRO = -0.00036441 eigenvalues EBANDS = -2535.23410412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93055100 eV energy without entropy = -417.93018659 energy(sigma->0) = -417.93042953 -------------------------------------------------------------------------------------------------------- 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 -73.8362 2 -73.8379 3 -73.8416 4 -73.8454 5 -73.8239 6 -73.8167 7 -73.8257 8 -73.8267 9 -73.8520 10 -73.8323 11 -73.8495 12 -73.8224 13 -73.8419 14 -73.8471 15 -73.8502 16 -73.8353 17 -74.3630 18 -74.3657 19 -74.3479 20 -74.3367 21 -74.3659 22 -74.3597 23 -74.3459 24 -74.3628 25 -74.3326 26 -74.3564 27 -74.3539 28 -74.3600 29 -74.3699 30 -74.3683 31 -74.3630 32 -74.3306 33 -74.3565 34 -74.3477 35 -74.3599 36 -74.3624 37 -74.3592 38 -74.3520 39 -74.3538 40 -74.3619 41 -74.3354 42 -74.3463 43 -74.3443 44 -74.3325 45 -74.3283 46 -74.3514 47 -74.3787 48 -74.3511 49 -73.8365 50 -73.8545 51 -73.8515 52 -73.8683 53 -74.2225 54 -73.8186 55 -73.8429 56 -73.8618 57 -73.8669 58 -73.8445 59 -73.8518 60 -73.8397 61 -73.8661 62 -73.8317 63 -73.8179 64 -73.8640 65 -40.1635 66 -40.0020 67 -39.5721 68 -40.7249 69 -76.9349 70 -77.1888 71 -76.9803 72 -76.0036 73 -95.1202 E-fermi : -0.1897 XC(G=0): -5.1087 alpha+bet : -5.3903 Fermi energy: -0.1897402522 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6237 1.00000 2 -21.5895 1.00000 3 -21.1443 1.00000 4 -20.6795 1.00000 5 -12.6933 1.00000 6 -9.8228 1.00000 7 -9.7810 1.00000 8 -9.4804 1.00000 9 -8.4394 1.00000 10 -7.9681 1.00000 11 -7.9452 1.00000 12 -7.9444 1.00000 13 -7.9409 1.00000 14 -7.9382 1.00000 15 -7.9355 1.00000 16 -7.7573 1.00000 17 -7.3111 1.00000 18 -7.2609 1.00000 19 -7.1933 1.00000 20 -7.0251 1.00000 21 -7.0124 1.00000 22 -7.0085 1.00000 23 -6.9540 1.00000 24 -6.8713 1.00000 25 -6.8692 1.00000 26 -6.8675 1.00000 27 -6.8578 1.00000 28 -6.8554 1.00000 29 -6.8525 1.00000 30 -6.8491 1.00000 31 -6.8436 1.00000 32 -6.6260 1.00000 33 -6.4072 1.00000 34 -6.4039 1.00000 35 -6.3891 1.00000 36 -6.1176 1.00000 37 -6.1152 1.00000 38 -6.1090 1.00000 39 -6.1057 1.00000 40 -6.1041 1.00000 41 -6.1028 1.00000 42 -6.1008 1.00000 43 -6.0996 1.00000 44 -6.0961 1.00000 45 -6.0939 1.00000 46 -6.0911 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-1.8464 1.00000 250 -1.8402 1.00000 251 -1.8384 1.00000 252 -1.8110 1.00000 253 -1.8097 1.00000 254 -1.8080 1.00000 255 -1.7789 1.00000 256 -1.7679 1.00000 257 -1.7594 1.00000 258 -1.7475 1.00000 259 -1.7448 1.00000 260 -1.7366 1.00000 261 -1.7339 1.00000 262 -1.7305 1.00000 263 -1.7119 1.00000 264 -1.7047 1.00000 265 -1.7025 1.00000 266 -1.6996 1.00000 267 -1.6952 1.00000 268 -1.6929 1.00000 269 -1.5455 1.00000 270 -1.5422 1.00000 271 -1.5402 1.00000 272 -1.5227 1.00000 273 -1.5095 1.00000 274 -1.5062 1.00000 275 -1.4850 1.00000 276 -1.4716 1.00000 277 -1.4680 1.00000 278 -1.4586 1.00000 279 -1.4432 1.00000 280 -1.4338 1.00000 281 -1.4163 1.00000 282 -1.4124 1.00000 283 -1.4093 1.00000 284 -1.4015 1.00000 285 -1.3950 1.00000 286 -1.3794 1.00000 287 -1.3656 1.00000 288 -1.2636 1.00000 289 -1.2615 1.00000 290 -1.2490 1.00000 291 -1.2454 1.00000 292 -1.2389 1.00000 293 -1.2330 1.00000 294 -1.2244 1.00000 295 -1.1440 1.00000 296 -1.1439 1.00000 297 -1.1306 1.00000 298 -0.9764 1.00000 299 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82025 E6 (eV) : -20.0077 E8 (eV) : -17.8125 % 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 392196.73035392008.45385************ -249.98398 -167.76632 126.85347 Hartree402511.52699402330.91166************ -207.38431 -139.79342 91.98801 E(xc) -2991.56403 -2991.44858 -3009.78362 -0.14794 -0.18159 0.10874 Local ************************813473.73865 454.87765 310.88957 -213.17332 n-local 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-.180E+02 0.188E-04 -.603E-04 -.180E-03 ----------------------------------------------------------------------------------------------- -.353E+02 -.114E+02 0.253E+02 -.284E-13 0.192E-12 0.159E-11 0.353E+02 0.114E+02 -.253E+02 0.329E-03 -.518E-03 -.133E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96091 6.34676 0.04812 -0.000084 0.002513 -0.014704 9.57656 8.74942 0.04682 0.000509 0.001873 -0.012750 8.19103 6.34833 0.06011 -0.000359 0.005118 0.002322 6.80449 8.74799 0.06080 0.003032 0.001622 0.001434 12.34579 3.94631 0.04588 -0.001311 0.003134 -0.023424 10.96224 1.54788 0.04842 0.000369 -0.000629 -0.014756 9.57745 3.94729 0.05143 0.001204 0.002686 -0.009770 2.64609 1.54768 0.04110 0.000618 -0.000693 -0.021231 15.12086 8.74855 0.06166 -0.000219 0.002122 0.000812 13.73269 6.34890 0.05297 0.002333 0.003034 -0.012413 12.34655 8.74854 0.05332 0.000533 0.002210 -0.012673 5.41977 6.34816 0.05896 0.002434 0.006543 0.007265 8.19129 1.54739 0.05046 0.002481 0.000452 -0.011970 6.80636 3.94766 0.06001 0.003086 0.002896 -0.009573 5.41846 1.54618 0.05322 0.001077 0.001227 -0.016567 4.03292 3.94605 0.05199 0.000133 0.004132 -0.022933 12.34669 7.14476 2.34369 -0.001277 -0.002127 -0.000814 10.95862 4.74262 2.34610 0.000347 -0.005560 -0.002297 9.57377 7.14861 2.34565 0.002878 0.000244 0.005319 13.73357 4.74486 2.33725 -0.003043 -0.005261 -0.007804 10.96043 9.54415 2.34793 0.000042 0.001292 -0.000617 4.03250 2.34300 2.34124 -0.002846 -0.000952 -0.012002 8.19121 9.54499 2.34119 0.002196 -0.000240 0.003167 12.34461 2.33909 2.33896 -0.002763 -0.004652 -0.007710 8.18545 4.74852 2.35696 -0.003997 -0.003999 0.008513 6.79878 7.14176 2.36834 -0.001375 -0.007048 0.016420 5.41792 4.74594 2.35462 -0.005129 -0.009127 0.004462 15.12288 7.14229 2.35965 -0.005005 -0.007405 0.014251 9.57623 2.34168 2.34579 -0.003107 -0.005479 0.004314 13.73152 9.54313 2.34794 -0.002472 -0.005407 0.007652 6.80329 2.34321 2.34759 -0.002706 -0.001674 0.001200 16.50561 9.53348 2.35917 -0.002105 -0.005811 0.009333 5.42141 3.13332 4.60246 -0.010642 -0.014934 -0.000606 4.02617 5.53309 4.60502 -0.002199 -0.010535 0.006867 2.63152 3.13311 4.58502 -0.008752 -0.010466 -0.005133 12.33823 5.53175 4.59247 -0.004704 -0.007664 0.002085 6.80784 0.74061 4.60411 -0.002002 -0.006116 0.007135 10.95876 7.93508 4.60204 -0.004373 -0.003605 0.006752 4.02788 0.73779 4.60000 -0.003839 -0.004756 0.000533 13.72977 7.94258 4.60404 -0.003134 -0.010238 0.012543 9.57086 5.53365 4.60887 -0.002618 -0.006508 0.008750 8.19593 3.14009 4.60630 -0.002352 -0.010821 0.012998 6.79548 5.53739 4.63399 -0.012301 -0.007219 0.017407 10.95418 3.13549 4.61042 -0.005133 -0.011321 0.007453 8.18914 7.93928 4.60886 -0.004294 -0.006744 0.016777 1.25316 0.73288 4.60067 -0.005462 -0.006987 0.010513 5.41612 7.91736 4.65220 -0.004176 -0.015618 0.019587 9.57806 0.73706 4.60210 -0.004865 -0.008889 0.018127 6.81227 3.89763 6.90749 -0.013580 -0.012861 -0.018338 5.41486 1.51685 6.90431 -0.011744 -0.010205 -0.017872 4.00559 3.88879 6.86215 0.001475 -0.003573 -0.025147 8.18775 1.52602 6.91608 -0.002612 -0.012927 -0.005159 5.40205 6.30181 6.94158 -0.000699 -0.004749 0.041388 15.10394 8.74470 6.90563 -0.005572 -0.017383 0.001012 13.69645 6.33071 6.87359 0.000850 -0.015358 -0.016952 12.33761 8.73382 6.90284 -0.005078 -0.015247 -0.006766 2.63732 1.52023 6.90151 -0.010490 -0.008252 -0.018036 12.33358 3.92472 6.90531 -0.007459 -0.010061 -0.021983 10.95644 1.52982 6.90974 -0.005686 -0.011883 0.002609 9.57273 3.92502 6.93903 -0.007460 -0.006886 -0.016823 9.56982 8.72611 6.90348 -0.004981 -0.008795 -0.003245 8.19983 6.32531 6.91743 -0.006059 -0.008699 -0.021086 6.80900 8.73683 6.91222 -0.010028 -0.012967 0.009601 10.95095 6.32734 6.90735 -0.005111 -0.007168 -0.008032 8.77858 3.20770 9.23720 0.037737 -0.134250 -0.115531 8.33539 5.64300 9.05819 -0.006383 0.037624 -0.248653 5.61179 5.14773 9.44664 0.087519 0.031789 0.088025 5.40632 6.71887 9.53913 0.018409 0.059494 0.108744 8.34647 5.72187 10.06414 0.086159 0.094071 0.368145 5.06854 5.92285 9.08767 -0.033219 0.324037 0.048839 8.83628 3.25922 10.23666 -0.111935 0.060894 -0.062725 6.47620 4.10769 10.30520 -0.053518 -0.187361 -0.176595 7.83813 4.38793 10.81728 0.164839 0.048104 0.100340 ----------------------------------------------------------------------------------- total drift: 0.000111 -0.000493 -0.002703 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7507982894 eV energy without entropy= -455.7504338773 energy(sigma->0) = -455.75067682 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.213 7.205 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.792 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 7.836 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.836 20 0.365 0.273 7.200 7.838 21 0.366 0.273 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 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.837 42 0.365 0.272 7.198 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.838 46 0.365 0.272 7.198 7.836 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.836 49 0.373 0.215 7.216 7.804 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.214 7.804 52 0.377 0.218 7.202 7.797 53 0.357 0.244 7.164 7.765 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.793 59 0.376 0.215 7.201 7.792 60 0.378 0.220 7.209 7.806 61 0.376 0.216 7.200 7.792 62 0.380 0.221 7.217 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.126 0.624 0.330 2.080 66 1.127 0.647 0.326 2.100 67 1.119 0.719 0.335 2.173 68 1.173 0.622 0.351 2.146 69 0.151 0.634 0.000 0.785 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.631 0.000 0.783 73 0.517 0.674 0.101 1.292 -------------------------------------------------- tot 29.35 21.45 462.28 513.08 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): 5166.914 User time (sec): 4051.555 System time (sec): 1115.359 Elapsed time (sec): 5177.895 Maximum memory used (kb): 202564. Average memory used (kb): N/A Minor page faults: 506330 Major page faults: 7 Voluntary context switches: 3063