vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 05:17:48 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.80 25 2.80 26 2.81 4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 20 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 15 2.77 2 2.77 24 2.80 23 2.80 22 2.81 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81 27 2.81 13 0.658 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.81 31 2.81 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.81 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 24 2.77 17 2.77 44 2.77 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.80 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78 18 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77 24 2.77 15 2.80 16 2.80 8 2.81 23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 18 2.77 29 2.77 22 2.77 44 2.78 20 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 43 2.78 19 2.78 47 2.78 23 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.81 16 2.81 12 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.741 0.244 0.081- 48 2.76 42 2.76 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.81 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.78 14 2.80 15 2.80 13 2.81 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.80 6 2.82 33 0.326 0.327 0.159- 31 2.76 27 2.77 51 2.77 22 2.77 37 2.77 43 2.77 42 2.77 34 2.77 39 2.77 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77 40 2.78 55 2.79 51 2.79 53 2.81 35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77 34 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 55 2.77 41 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.79 52 2.80 56 2.80 38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.79 61 2.79 64 2.80 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.80 40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.78 43 2.78 19 2.78 64 2.79 62 2.80 60 2.82 42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.76 31 2.77 48 2.77 33 2.77 37 2.77 43 2.78 49 2.78 52 2.81 60 2.81 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78 25 2.78 62 2.79 49 2.80 53 2.80 44 0.825 0.327 0.159- 42 2.76 41 2.77 29 2.77 48 2.77 36 2.77 35 2.77 46 2.77 18 2.77 24 2.78 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.78 41 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 48 2.77 24 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 63 2.77 54 2.77 40 2.77 26 2.78 28 2.78 46 2.79 48 2.79 32 2.80 53 2.80 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.78 62 2.79 33 2.79 43 2.80 51 2.80 50 0.409 0.159 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80 33 2.80 51 0.159 0.406 0.236- 57 2.74 50 2.76 35 2.76 58 2.76 33 2.77 53 2.78 34 2.79 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 50 2.77 60 2.77 56 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.656 0.239- 68 2.58 67 2.76 51 2.78 55 2.78 49 2.78 62 2.80 43 2.80 47 2.80 54 2.81 34 2.81 63 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.77 40 2.79 63 2.79 55 2.79 48 2.79 53 2.81 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.78 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.76 61 2.77 59 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.51 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.79 39 2.80 62 0.410 0.659 0.238- 66 2.28 64 2.76 60 2.76 61 2.77 63 2.79 49 2.79 43 2.79 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.77 62 2.79 54 2.79 45 2.79 46 2.80 53 2.82 64 0.659 0.659 0.238- 55 2.75 62 2.76 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.625 0.336 0.317- 71 1.06 66 2.43 60 2.51 66 0.459 0.584 0.312- 69 0.97 62 2.28 65 2.43 67 0.240 0.534 0.324- 70 1.02 68 1.59 53 2.76 68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58 69 0.456 0.600 0.346- 66 0.97 70 0.149 0.615 0.312- 68 0.97 67 1.02 71 0.623 0.340 0.353- 65 1.06 72 0.374 0.423 0.355- 73 0.477 0.459 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658106070 0.660933670 0.001709230 0.408121110 0.911124010 0.001694390 0.408237470 0.661010480 0.001955120 0.158135430 0.911078250 0.001959240 0.908036050 0.410906600 0.001707900 0.908054860 0.161174540 0.001680470 0.658310430 0.410958310 0.001758890 0.158001560 0.161087170 0.001574990 0.908114450 0.911095280 0.001974770 0.907978770 0.661034070 0.001858820 0.658000500 0.911022770 0.001850540 0.158190500 0.661003050 0.001854300 0.658208000 0.161053360 0.001744510 0.408258280 0.410976590 0.001989820 0.408109410 0.160952010 0.001871310 0.158161760 0.410836050 0.001872460 0.741518790 0.744140140 0.080914710 0.741533910 0.493999480 0.080933970 0.491173690 0.744501940 0.080898520 0.991778780 0.494211050 0.080805790 0.491480390 0.994100810 0.081007330 0.241734970 0.244188540 0.080932300 0.241600410 0.994208210 0.080749630 0.991716790 0.243922330 0.080811440 0.490771530 0.494524060 0.081237470 0.241268680 0.743663710 0.081436750 0.241402880 0.494315210 0.081292530 0.992110580 0.743749930 0.081264320 0.741473650 0.244132590 0.080939420 0.741512320 0.993892020 0.080947610 0.491198390 0.244221140 0.081032050 0.992114240 0.993055440 0.081242280 0.325526270 0.326796980 0.158729310 0.074905290 0.576626010 0.158637630 0.074573130 0.326695630 0.158208470 0.824946600 0.576276620 0.158302330 0.575289510 0.077155590 0.158559350 0.575102750 0.826443150 0.158526390 0.324868850 0.076870410 0.158459860 0.824813780 0.827188710 0.158554020 0.575193560 0.576259910 0.158680700 0.575327340 0.327199220 0.158670580 0.324285970 0.577268670 0.159545340 0.824740370 0.326811710 0.158781630 0.325126420 0.826881760 0.158641480 0.074703760 0.076787690 0.158396250 0.076304320 0.824575530 0.160014190 0.825166060 0.077056150 0.158421630 0.411080660 0.406749050 0.237663870 0.409171550 0.158559930 0.237519160 0.158927800 0.405609950 0.236395260 0.658650560 0.159200240 0.237898060 0.158499830 0.656456230 0.238946290 0.906953640 0.910958680 0.237371720 0.905847370 0.659607350 0.236641330 0.657978620 0.909699620 0.237467120 0.158767730 0.158852730 0.237474540 0.908255410 0.408866260 0.237556160 0.908549420 0.159415160 0.237603740 0.658979210 0.408862160 0.238552860 0.408741500 0.908979050 0.237464930 0.410156850 0.658712930 0.238134100 0.159082790 0.910109370 0.237592030 0.658522560 0.658978490 0.237587500 0.625187790 0.335726130 0.316929530 0.459404200 0.584388820 0.312481810 0.240002910 0.533772920 0.324391340 0.139063950 0.698153350 0.326637740 0.456070990 0.599864990 0.345593640 0.148698440 0.614639210 0.312420800 0.622895460 0.339930290 0.353431460 0.374116620 0.423402920 0.354819440 0.477269660 0.458857090 0.372574890 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) 0.65810607 0.66093367 0.00170923 0.40812111 0.91112401 0.00169439 0.40823747 0.66101048 0.00195512 0.15813543 0.91107825 0.00195924 0.90803605 0.41090660 0.00170790 0.90805486 0.16117454 0.00168047 0.65831043 0.41095831 0.00175889 0.15800156 0.16108717 0.00157499 0.90811445 0.91109528 0.00197477 0.90797877 0.66103407 0.00185882 0.65800050 0.91102277 0.00185054 0.15819050 0.66100305 0.00185430 0.65820800 0.16105336 0.00174451 0.40825828 0.41097659 0.00198982 0.40810941 0.16095201 0.00187131 0.15816176 0.41083605 0.00187246 0.74151879 0.74414014 0.08091471 0.74153391 0.49399948 0.08093397 0.49117369 0.74450194 0.08089852 0.99177878 0.49421105 0.08080579 0.49148039 0.99410081 0.08100733 0.24173497 0.24418854 0.08093230 0.24160041 0.99420821 0.08074963 0.99171679 0.24392233 0.08081144 0.49077153 0.49452406 0.08123747 0.24126868 0.74366371 0.08143675 0.24140288 0.49431521 0.08129253 0.99211058 0.74374993 0.08126432 0.74147365 0.24413259 0.08093942 0.74151232 0.99389202 0.08094761 0.49119839 0.24422114 0.08103205 0.99211424 0.99305544 0.08124228 0.32552627 0.32679698 0.15872931 0.07490529 0.57662601 0.15863763 0.07457313 0.32669563 0.15820847 0.82494660 0.57627662 0.15830233 0.57528951 0.07715559 0.15855935 0.57510275 0.82644315 0.15852639 0.32486885 0.07687041 0.15845986 0.82481378 0.82718871 0.15855402 0.57519356 0.57625991 0.15868070 0.57532734 0.32719922 0.15867058 0.32428597 0.57726867 0.15954534 0.82474037 0.32681171 0.15878163 0.32512642 0.82688176 0.15864148 0.07470376 0.07678769 0.15839625 0.07630432 0.82457553 0.16001419 0.82516606 0.07705615 0.15842163 0.41108066 0.40674905 0.23766387 0.40917155 0.15855993 0.23751916 0.15892780 0.40560995 0.23639526 0.65865056 0.15920024 0.23789806 0.15849983 0.65645623 0.23894629 0.90695364 0.91095868 0.23737172 0.90584737 0.65960735 0.23664133 0.65797862 0.90969962 0.23746712 0.15876773 0.15885273 0.23747454 0.90825541 0.40886626 0.23755616 0.90854942 0.15941516 0.23760374 0.65897921 0.40886216 0.23855286 0.40874150 0.90897905 0.23746493 0.41015685 0.65871293 0.23813410 0.15908279 0.91010937 0.23759203 0.65852256 0.65897849 0.23758750 0.62518779 0.33572613 0.31692953 0.45940420 0.58438882 0.31248181 0.24000291 0.53377292 0.32439134 0.13906395 0.69815335 0.32663774 0.45607099 0.59986499 0.34559364 0.14869844 0.61463921 0.31242080 0.62289546 0.33993029 0.35343146 0.37411662 0.42340292 0.35481944 0.47726966 0.45885709 0.37257489 position of ions in cartesian coordinates (Angst): 10.96020696 6.34597839 0.04965726 9.57556641 8.74818994 0.04922612 8.19036498 6.34671589 0.05680095 6.80374692 8.74775057 0.05692065 12.34514302 3.94533449 0.04961862 10.96097472 1.54752314 0.04882171 9.57674711 3.94583099 0.05110000 2.64472569 1.54668425 0.04575726 15.11878249 8.74791408 0.05737183 13.73107675 6.34694239 0.05400321 12.34539259 8.74721788 0.05376265 5.41807845 6.34664455 0.05387189 8.19027622 1.54635963 0.05068223 6.80454567 3.94600650 0.05780907 5.41689675 1.54538651 0.05436607 4.03097190 3.94465710 0.05439948 12.34624610 7.14488831 2.35076759 10.95977183 4.74315377 2.35132714 9.57270104 7.14836214 2.35029724 13.73538410 4.74518516 2.34760321 10.95973990 9.54489467 2.35345843 4.03373767 2.34458505 2.35127863 8.18994133 9.54592587 2.34597162 12.34723416 2.34202902 2.34776735 8.18250279 4.74819054 2.36014455 6.79738291 7.14031385 2.36593412 5.41662017 4.74618526 2.36174418 15.12236869 7.14114169 2.36092461 9.57397947 2.34404784 2.35148548 13.73066108 9.54288996 2.35172342 6.79969397 2.34489806 2.35417660 16.50442156 9.53485751 2.36028429 5.42065894 3.13775295 4.61146951 4.02696400 5.53649536 4.60880599 2.63780516 3.13677984 4.59633785 12.34065895 5.53314068 4.59906471 6.80588437 0.74081217 4.60653176 10.95745088 7.93512362 4.60557420 4.02791509 0.73807401 4.60364134 13.73010467 7.94228214 4.60637691 9.57157975 5.53298024 4.61005727 8.19240781 3.14161507 4.60976326 6.79538481 5.54266589 4.63517715 10.95547658 3.13789438 4.61298953 8.18842013 7.93933495 4.60891784 1.25390161 0.73727977 4.60179332 5.41697033 7.91719159 4.64879838 9.57568905 0.73985739 4.60253067 6.81240196 3.90541563 6.90470897 5.41541221 1.52241887 6.90050480 4.01049429 3.89447852 6.86785279 8.18491017 1.52856683 6.91151276 5.39630289 6.30298809 6.94196637 15.10515547 8.74660251 6.89622131 13.69953718 6.33324368 6.87500172 12.33781520 8.73451361 6.89899291 2.64083363 1.52523020 6.89920848 12.33626452 3.92574409 6.90157974 10.95670482 1.53063039 6.90296205 9.57254190 3.92570473 6.93053628 9.57055414 8.72759503 6.89892928 8.19890860 6.32465588 6.91837029 6.80887926 8.73844783 6.90262185 10.95398610 6.32720566 6.90249024 8.79247404 3.22348651 9.20756768 8.33289708 5.61103026 9.07835068 5.61983063 5.12503988 9.42435127 5.41196511 6.70334449 9.48961461 8.38173347 5.75962527 10.04032925 5.05582538 5.90148047 9.07657820 8.79036475 3.26385290 10.26803684 6.49490528 4.06531836 10.30836101 7.83509092 4.40573285 10.82419968 -------------------------------------------------------------------------------------------------------- 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 4536 (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) : 0.4233877E+04 (-0.2539485E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.428812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750467 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407445.09711066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46805142 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00345237 eigenvalues EBANDS = 2477.11943315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.87654457 eV energy without entropy = 4233.87999694 energy(sigma->0) = 4233.87769536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4337939E+04 (-0.3934131E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.428812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750467 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407445.09711066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46805142 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00411044 eigenvalues EBANDS = -1860.81903837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.06258502 eV energy without entropy = -104.05847458 energy(sigma->0) = -104.06121487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3225406E+03 (-0.3019875E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.428812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750467 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407445.09711066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46805142 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01005706 eigenvalues EBANDS = -2183.37382732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.60320647 eV energy without entropy = -426.61326353 energy(sigma->0) = -426.60655882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.8521505E+01 (-0.8412717E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.428812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750467 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407445.09711066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46805142 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01363045 eigenvalues EBANDS = -2191.89890609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.12471184 eV energy without entropy = -435.13834230 energy(sigma->0) = -435.12925533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2909160E+00 (-0.2898642E+00) number of electron 674.0000010 magnetization 69.7897041 augmentation part 188.6817639 magnetization 54.5834387 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.428812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99632E+01 rms(broyden)= 0.99629E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750467 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407445.09711066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46805142 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01390804 eigenvalues EBANDS = -2192.19009971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.41562788 eV energy without entropy = -435.42953592 energy(sigma->0) = -435.42026390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.5626443E+02 (-0.1139166E+02) number of electron 674.0000010 magnetization 66.4155996 augmentation part 198.5106817 magnetization 48.1168818 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.020127 electrons x Angstroem Tr[quadrupol] -14241.320800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.159008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67676E+01 rms(broyden)= 0.67674E+01 rms(prec ) = 0.69489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49336289 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406715.65276722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.64126282 PAW double counting = 52095.97065576 -50387.25997179 entropy T*S EENTRO = -0.00125442 eigenvalues EBANDS = -2782.22268503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.15120233 eV energy without entropy = -379.14994792 energy(sigma->0) = -379.15078420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9900 total energy-change (2. order) :-0.1156686E+03 (-0.1545772E+02) number of electron 674.0000010 magnetization 63.3118582 augmentation part 194.6245823 magnetization 52.2817908 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.822780 electrons x Angstroem Tr[quadrupol] -14267.950609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019805 eV added-field ion interaction 18.774492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89065E+01 rms(broyden)= 0.89063E+01 rms(prec ) = 0.99368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 1.4272 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.40707037 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407558.45420575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29808836 PAW double counting = 57322.85081399 -55660.61529534 entropy T*S EENTRO = 0.00078341 eigenvalues EBANDS = -2014.18725656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.81980688 eV energy without entropy = -494.82059028 energy(sigma->0) = -494.82006801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9879 total energy-change (2. order) : 0.1017634E+03 (-0.5992026E+01) number of electron 674.0000010 magnetization 61.8308990 augmentation part 201.1780681 magnetization 46.9036690 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -1.093592 electrons x Angstroem Tr[quadrupol] -14252.063814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034988 eV added-field ion interaction -2.113894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41388E+01 rms(broyden)= 0.41386E+01 rms(prec ) = 0.52641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 1.8128 0.6054 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50350180 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406924.83754935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.94479374 PAW double counting = 60533.04346612 -58905.62258814 entropy T*S EENTRO = -0.00683112 eigenvalues EBANDS = -2494.96137406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.05638636 eV energy without entropy = -393.04955523 energy(sigma->0) = -393.05410932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.1313820E+03 (-0.4772118E+01) number of electron 674.0000010 magnetization 59.1691179 augmentation part 197.3834948 magnetization 46.9735039 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 3.076308 electrons x Angstroem Tr[quadrupol] -14254.767484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.276862 eV added-field ion interaction 15.124997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90810E+01 rms(broyden)= 0.90807E+01 rms(prec ) = 0.12620E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 2.2232 0.7675 0.3072 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50051886 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406958.52738715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.61963329 PAW double counting = 61236.40757674 -59613.35780803 entropy T*S EENTRO = 0.00660502 eigenvalues EBANDS = -2605.96770402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.43837065 eV energy without entropy = -524.44497567 energy(sigma->0) = -524.44057232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) : 0.1374513E+03 (-0.3673167E+01) number of electron 674.0000010 magnetization 57.8673744 augmentation part 201.3649588 magnetization 42.7273903 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.867938 electrons x Angstroem Tr[quadrupol] -14254.965837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022038 eV added-field ion interaction -9.446517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39869E+01 rms(broyden)= 0.39865E+01 rms(prec ) = 0.43397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7565 2.2501 0.7540 0.4288 0.2358 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.18382771 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407032.58016595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.58128921 PAW double counting = 62474.44025426 -60863.01281954 entropy T*S EENTRO = 0.01204138 eigenvalues EBANDS = -2361.49164980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.98702808 eV energy without entropy = -386.99906947 energy(sigma->0) = -386.99104188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9893 total energy-change (2. order) : 0.1567485E+02 (-0.8877231E+00) number of electron 674.0000010 magnetization 57.0759735 augmentation part 201.3615511 magnetization 40.5900626 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.338763 electrons x Angstroem Tr[quadrupol] -14254.597214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003357 eV added-field ion interaction -4.697790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17499E+01 rms(broyden)= 0.17498E+01 rms(prec ) = 0.19213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 2.0271 0.7477 0.7477 0.3972 0.2580 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95123575 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407019.13503160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69326564 PAW double counting = 62601.11342868 -60988.69621378 entropy T*S EENTRO = -0.00048757 eigenvalues EBANDS = -2365.11856982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.31217804 eV energy without entropy = -371.31169047 energy(sigma->0) = -371.31201552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.7051631E+01 (-0.4328623E+00) number of electron 674.0000010 magnetization 56.3596019 augmentation part 201.0565609 magnetization 41.1088187 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.205623 electrons x Angstroem Tr[quadrupol] -14253.788070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction -0.397465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17070E+01 rms(broyden)= 0.17069E+01 rms(prec ) = 0.18536E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.9499 0.8208 0.8208 0.4718 0.2571 0.2571 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25368151 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407010.00498942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.62829467 PAW double counting = 62035.30602002 -60415.46450900 entropy T*S EENTRO = -0.00274101 eigenvalues EBANDS = -2388.95976088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.36380948 eV energy without entropy = -378.36106846 energy(sigma->0) = -378.36289581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.1150815E+01 (-0.1366306E+00) number of electron 674.0000010 magnetization 53.9034378 augmentation part 200.8419281 magnetization 37.7826365 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.218025 electrons x Angstroem Tr[quadrupol] -14253.769443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction -3.023454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11113E+01 rms(broyden)= 0.11112E+01 rms(prec ) = 0.11662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 1.9316 0.9591 0.9591 0.6884 0.3433 0.1122 0.2795 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62753809 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407019.93702209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10145633 PAW double counting = 61937.88247553 -60316.37725230 entropy T*S EENTRO = -0.00678741 eigenvalues EBANDS = -2377.68522767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51462487 eV energy without entropy = -379.50783747 energy(sigma->0) = -379.51236241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.4082564E+01 (-0.1152799E+00) number of electron 674.0000010 magnetization 50.9835679 augmentation part 200.6630984 magnetization 34.9310425 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.282436 electrons x Angstroem Tr[quadrupol] -14254.027183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002334 eV added-field ion interaction -14.028849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10343E+01 rms(broyden)= 0.10342E+01 rms(prec ) = 0.11056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 2.0101 1.0712 1.0712 0.8131 0.5197 0.3839 0.1122 0.2549 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.62120020 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407057.49121593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.39058215 PAW double counting = 61960.54175461 -60338.20910340 entropy T*S EENTRO = -0.01263955 eigenvalues EBANDS = -2331.31796183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59718912 eV energy without entropy = -383.58454956 energy(sigma->0) = -383.59297593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.3477099E+01 (-0.9944426E-01) number of electron 674.0000010 magnetization 48.5191969 augmentation part 200.4323164 magnetization 32.8249720 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.244445 electrons x Angstroem Tr[quadrupol] -14255.809127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction -3.389838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89662E+00 rms(broyden)= 0.89660E+00 rms(prec ) = 0.98589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 2.0918 1.0795 1.0229 1.0229 0.6366 0.3742 0.1122 0.2969 0.2719 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26079681 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407104.45528053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25568706 PAW double counting = 62030.26299291 -60408.05077042 entropy T*S EENTRO = -0.00415253 eigenvalues EBANDS = -2296.22375602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.07428809 eV energy without entropy = -387.07013555 energy(sigma->0) = -387.07290391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10560 total energy-change (2. order) :-0.2969072E+01 (-0.7704685E-01) number of electron 674.0000010 magnetization 45.4437558 augmentation part 200.2641879 magnetization 30.2680454 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.184076 electrons x Angstroem Tr[quadrupol] -14256.983160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000991 eV added-field ion interaction 0.742611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72841E+00 rms(broyden)= 0.72839E+00 rms(prec ) = 0.77055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 2.0961 1.6832 0.8968 0.8968 0.6363 0.6363 0.3728 0.1122 0.2644 0.2420 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39400299 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407136.80949878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.36008964 PAW double counting = 62050.43448429 -60428.45099954 entropy T*S EENTRO = -0.00800786 eigenvalues EBANDS = -2268.84362586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04336048 eV energy without entropy = -390.03535262 energy(sigma->0) = -390.04069119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.4379258E+01 (-0.1180695E+00) number of electron 674.0000010 magnetization 41.3455316 augmentation part 200.1610656 magnetization 27.1410835 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.161968 electrons x Angstroem Tr[quadrupol] -14257.453865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000767 eV added-field ion interaction -6.112116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65219E+00 rms(broyden)= 0.65217E+00 rms(prec ) = 0.67777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 2.2655 2.2655 0.8055 0.8055 0.8589 0.8589 0.3622 0.3622 0.1122 0.2616 0.2006 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53949949 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407161.10607399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.55298261 PAW double counting = 61984.21125378 -60361.97523766 entropy T*S EENTRO = -0.01191772 eigenvalues EBANDS = -2239.51331941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.42261826 eV energy without entropy = -394.41070053 energy(sigma->0) = -394.41864568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12016 total energy-change (2. order) :-0.5369671E+01 (-0.2004764E+00) number of electron 674.0000010 magnetization 37.2508242 augmentation part 200.1206531 magnetization 24.4892666 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.115284 electrons x Angstroem Tr[quadrupol] -14258.081986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -6.414207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67715E+00 rms(broyden)= 0.67713E+00 rms(prec ) = 0.72898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 2.5497 2.5497 0.9149 0.9149 0.8529 0.8529 0.4047 0.4047 0.1122 0.2894 0.2547 0.1985 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.23778727 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407172.17214951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.19928632 PAW double counting = 61816.90059329 -60193.69697076 entropy T*S EENTRO = -0.00972321 eigenvalues EBANDS = -2231.13130756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.79228952 eV energy without entropy = -399.78256631 energy(sigma->0) = -399.78904845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.4064681E+01 (-0.1772583E+00) number of electron 674.0000010 magnetization 30.5136349 augmentation part 200.1333798 magnetization 19.2987775 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.072342 electrons x Angstroem Tr[quadrupol] -14258.562614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -4.456654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58445E+00 rms(broyden)= 0.58444E+00 rms(prec ) = 0.63899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 3.8261 2.3743 1.1839 1.1839 0.7781 0.7781 0.6020 0.1122 0.3949 0.3565 0.2626 0.2626 0.2004 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19557618 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407172.97518658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.50719807 PAW double counting = 61686.82949406 -60062.89721166 entropy T*S EENTRO = -0.01671547 eigenvalues EBANDS = -2234.38031929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.85697004 eV energy without entropy = -403.84025457 energy(sigma->0) = -403.85139822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12794 total energy-change (2. order) :-0.5869201E+01 (-0.3185996E+00) number of electron 674.0000010 magnetization 26.7810735 augmentation part 200.0813601 magnetization 17.8761932 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.046816 electrons x Angstroem Tr[quadrupol] -14258.944335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.744422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55091E+00 rms(broyden)= 0.55090E+00 rms(prec ) = 0.58763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 5.1437 2.1974 1.3388 1.3388 0.7703 0.7703 0.6826 0.4611 0.3740 0.3740 0.1122 0.2629 0.2491 0.1990 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90789732 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407163.60749617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06888792 PAW double counting = 61610.86051871 -59986.77546802 entropy T*S EENTRO = -0.01027635 eigenvalues EBANDS = -2247.05042918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72617112 eV energy without entropy = -409.71589477 energy(sigma->0) = -409.72274567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.2168882E+01 (-0.8068906E-01) number of electron 674.0000010 magnetization 23.7966367 augmentation part 200.0429338 magnetization 16.4184689 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.044350 electrons x Angstroem Tr[quadrupol] -14258.956948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -2.335238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51668E+00 rms(broyden)= 0.51668E+00 rms(prec ) = 0.54613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 6.1516 2.0722 1.4847 1.4847 0.8251 0.8251 0.7068 0.5377 0.3795 0.3795 0.1122 0.2691 0.2469 0.2203 0.2000 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31708719 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407153.17352157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20652372 PAW double counting = 61637.37925295 -60013.97877525 entropy T*S EENTRO = -0.02473565 eigenvalues EBANDS = -2257.50107930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89505326 eV energy without entropy = -411.87031761 energy(sigma->0) = -411.88680804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.1317751E+01 (-0.4071879E-01) number of electron 674.0000010 magnetization 23.2801740 augmentation part 200.0373830 magnetization 17.4915231 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.045393 electrons x Angstroem Tr[quadrupol] -14258.828657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.254705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49311E+00 rms(broyden)= 0.49310E+00 rms(prec ) = 0.51582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 6.0631 2.0801 1.4584 1.4584 0.8175 0.8175 0.7160 0.5319 0.3796 0.3796 0.1122 0.2676 0.2494 0.2183 0.2001 0.2001 0.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39761792 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407139.62864607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88996791 PAW double counting = 61671.66183785 -60049.07420764 entropy T*S EENTRO = -0.03089952 eigenvalues EBANDS = -2270.30866906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21280396 eV energy without entropy = -413.18190444 energy(sigma->0) = -413.20250412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.5216284E+00 (-0.4098087E-02) number of electron 674.0000010 magnetization 25.0546103 augmentation part 200.0430542 magnetization 19.5681770 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.039646 electrons x Angstroem Tr[quadrupol] -14258.802752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.850976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49226E+00 rms(broyden)= 0.49226E+00 rms(prec ) = 0.51730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 6.1307 2.0067 1.4359 1.4359 1.0190 0.8203 0.8203 0.7461 0.5386 0.4014 0.3758 0.1122 0.3056 0.2559 0.2559 0.1999 0.2079 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80136083 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407136.71705421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35538293 PAW double counting = 61672.03673775 -60049.55580420 entropy T*S EENTRO = -0.03036916 eigenvalues EBANDS = -2273.50488098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73443239 eV energy without entropy = -413.70406323 energy(sigma->0) = -413.72430933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10487 total energy-change (2. order) : 0.4351002E+00 (-0.5958152E-02) number of electron 674.0000010 magnetization 26.8740975 augmentation part 200.0551080 magnetization 20.2838139 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.045282 electrons x Angstroem Tr[quadrupol] -14258.936224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.114116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45445E+00 rms(broyden)= 0.45445E+00 rms(prec ) = 0.47796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 6.6691 2.0776 1.8558 1.5486 1.5486 0.8430 0.8430 0.7545 0.5370 0.5370 0.3722 0.3722 0.1122 0.2938 0.2649 0.2508 0.1994 0.2090 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53820707 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407145.31167323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81589169 PAW double counting = 61708.45117696 -60086.04445930 entropy T*S EENTRO = -0.02924134 eigenvalues EBANDS = -2264.59942868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29933219 eV energy without entropy = -413.27009085 energy(sigma->0) = -413.28958508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) : 0.1645244E+00 (-0.6076633E-02) number of electron 674.0000010 magnetization 29.5401804 augmentation part 200.0879039 magnetization 21.8745334 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063718 electrons x Angstroem Tr[quadrupol] -14258.881577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -3.164950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45129E+00 rms(broyden)= 0.45129E+00 rms(prec ) = 0.47389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 6.7787 3.1648 1.7128 1.7128 1.6525 0.8554 0.8554 0.7252 0.5858 0.5858 0.3838 0.3838 0.1122 0.3312 0.2758 0.2539 0.2539 0.1995 0.2085 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48731404 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407145.25404878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05045717 PAW double counting = 61763.74253032 -60141.74312108 entropy T*S EENTRO = -0.02042470 eigenvalues EBANDS = -2263.27770943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13480782 eV energy without entropy = -413.11438311 energy(sigma->0) = -413.12799958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) : 0.1696265E+00 (-0.6595304E-02) number of electron 674.0000010 magnetization 32.0416902 augmentation part 200.1245429 magnetization 23.1472108 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.082821 electrons x Angstroem Tr[quadrupol] -14258.673170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -4.113802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46496E+00 rms(broyden)= 0.46495E+00 rms(prec ) = 0.48275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 6.5017 4.2491 1.8116 1.8116 1.5398 0.8634 0.8634 0.6910 0.5730 0.5730 0.4173 0.4173 0.1122 0.3439 0.3101 0.2560 0.2560 0.1994 0.2102 0.2133 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53838053 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407139.86817243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34581668 PAW double counting = 61818.52999888 -60196.91632452 entropy T*S EENTRO = -0.01036834 eigenvalues EBANDS = -2267.46470677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96518132 eV energy without entropy = -412.95481298 energy(sigma->0) = -412.96172521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) : 0.2400622E+00 (-0.4417362E-02) number of electron 674.0000010 magnetization 29.4731546 augmentation part 200.1420709 magnetization 19.8625552 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.095452 electrons x Angstroem Tr[quadrupol] -14258.556333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -4.741185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53579E+00 rms(broyden)= 0.53579E+00 rms(prec ) = 0.55190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 6.9275 3.2867 1.7727 1.7727 1.5984 0.8610 0.8610 0.7062 0.6099 0.6099 0.2978 0.4125 0.4125 0.1122 0.3466 0.3085 0.2566 0.2566 0.1994 0.2086 0.2199 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91093123 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407137.99172847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72171847 PAW double counting = 61859.71877196 -60238.33967599 entropy T*S EENTRO = -0.00890594 eigenvalues EBANDS = -2268.61642506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72511915 eV energy without entropy = -412.71621321 energy(sigma->0) = -412.72215050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.4863386E+00 (-0.3813819E-02) number of electron 674.0000010 magnetization 22.2544179 augmentation part 200.1268421 magnetization 13.3719554 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.087696 electrons x Angstroem Tr[quadrupol] -14258.526753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -4.355963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47209E+00 rms(broyden)= 0.47209E+00 rms(prec ) = 0.48729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 9.4148 1.8020 1.8020 1.8256 1.7222 1.7222 0.8665 0.8665 0.7831 0.7831 0.6433 0.5063 0.1122 0.4106 0.3505 0.3505 0.2642 0.2642 0.2505 0.1730 0.2088 0.1995 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29619525 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407134.25427055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11178024 PAW double counting = 61823.44370433 -60201.92347958 entropy T*S EENTRO = -0.01031641 eigenvalues EBANDS = -2272.75526571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21145779 eV energy without entropy = -413.20114138 energy(sigma->0) = -413.20801899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14390 total energy-change (2. order) :-0.1082237E+01 (-0.4924969E-01) number of electron 674.0000010 magnetization 15.1754795 augmentation part 200.1135040 magnetization 9.3804825 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.071989 electrons x Angstroem Tr[quadrupol] -14257.892839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -3.360987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52843E+00 rms(broyden)= 0.52841E+00 rms(prec ) = 0.53811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 12.5003 2.0684 2.0684 1.9484 1.7086 1.7086 0.8654 0.8654 0.8908 0.8908 0.5462 0.5462 0.4610 0.3682 0.3682 0.1122 0.3018 0.2669 0.2506 0.2506 0.1730 0.2085 0.1994 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29124442 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407101.75297923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77827068 PAW double counting = 61728.75629963 -60107.11195236 entropy T*S EENTRO = -0.03041611 eigenvalues EBANDS = -2306.10435648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29369481 eV energy without entropy = -414.26327870 energy(sigma->0) = -414.28355611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13639 total energy-change (2. order) :-0.9453449E+00 (-0.2669428E-01) number of electron 674.0000010 magnetization 8.6241584 augmentation part 200.1150912 magnetization 5.8884227 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.041691 electrons x Angstroem Tr[quadrupol] -14257.056406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.697673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55525E+00 rms(broyden)= 0.55523E+00 rms(prec ) = 0.56318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 15.4652 2.1206 2.1206 1.9473 1.6642 1.6642 0.9080 0.9080 0.8775 0.8775 0.5489 0.5489 0.5564 0.3956 0.3956 0.1122 0.3384 0.2882 0.2592 0.2592 0.2508 0.2087 0.1994 0.1729 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95465947 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407062.29561771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55055791 PAW double counting = 61653.14905024 -60031.46691176 entropy T*S EENTRO = -0.00315049 eigenvalues EBANDS = -2347.00782196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23903966 eV energy without entropy = -415.23588917 energy(sigma->0) = -415.23798950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) :-0.7319503E+00 (-0.1482041E-01) number of electron 674.0000010 magnetization 7.5419789 augmentation part 200.1427670 magnetization 6.1022662 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.017548 electrons x Angstroem Tr[quadrupol] -14256.403444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.557479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34107E+00 rms(broyden)= 0.34106E+00 rms(prec ) = 0.35508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 15.9364 2.1253 2.1253 1.9199 1.6679 1.6679 0.9105 0.9105 0.8591 0.8591 0.5363 0.5363 0.4856 0.1122 0.3645 0.3645 0.3533 0.3533 0.3028 0.2695 0.2524 0.2456 0.2085 0.1994 0.1730 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09489537 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407033.48176958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62275094 PAW double counting = 61611.11701636 -59989.51765832 entropy T*S EENTRO = 0.01493271 eigenvalues EBANDS = -2376.70135204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97098992 eV energy without entropy = -415.98592262 energy(sigma->0) = -415.97596748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.2202068E+00 (-0.1562823E-02) number of electron 674.0000010 magnetization 8.1569954 augmentation part 200.1512203 magnetization 6.8705379 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.015334 electrons x Angstroem Tr[quadrupol] -14256.192564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.441406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28164E+00 rms(broyden)= 0.28163E+00 rms(prec ) = 0.29478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 15.7904 2.2036 2.2036 1.8421 1.7348 1.7348 0.8966 0.8966 0.8439 0.8439 0.5872 0.5872 0.5663 0.5663 0.4665 0.3726 0.3726 0.1122 0.3125 0.2817 0.2547 0.2547 0.2520 0.2087 0.1995 0.1730 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21096986 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407025.48882434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35606639 PAW double counting = 61613.89290053 -59992.37108889 entropy T*S EENTRO = 0.01269172 eigenvalues EBANDS = -2384.68410661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19119669 eV energy without entropy = -416.20388840 energy(sigma->0) = -416.19542726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.5964581E-01 (-0.8910228E-03) number of electron 674.0000010 magnetization 7.9738730 augmentation part 200.1563080 magnetization 6.6475726 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018954 electrons x Angstroem Tr[quadrupol] -14256.056985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.489059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29181E+00 rms(broyden)= 0.29181E+00 rms(prec ) = 0.30493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 16.8735 2.3607 2.3607 2.0215 2.0215 1.5178 0.9684 0.9684 0.8794 0.8794 0.8402 0.8402 0.5752 0.5432 0.5432 0.3838 0.3838 0.1122 0.3449 0.2934 0.2585 0.2585 0.2512 0.2087 0.1730 0.1995 0.1934 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16331325 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -407021.19802751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27990661 PAW double counting = 61635.61717377 -60014.22649452 entropy T*S EENTRO = 0.01335895 eigenvalues EBANDS = -2388.78026769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25084250 eV energy without entropy = -416.26420145 energy(sigma->0) = -416.25529549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12036 total energy-change (2. order) :-0.2421068E+00 (-0.3249845E-02) number of electron 674.0000010 magnetization 4.5089140 augmentation part 200.1767466 magnetization 3.2404285 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.025635 electrons x Angstroem Tr[quadrupol] -14255.445710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.508469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27554E+00 rms(broyden)= 0.27554E+00 rms(prec ) = 0.29117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 19.2331 2.1992 2.1992 2.2408 2.2408 1.3909 1.1279 1.1279 0.8882 0.8882 0.8259 0.8259 0.5911 0.5697 0.5697 0.1122 0.3932 0.3932 0.3542 0.3197 0.2795 0.2629 0.2548 0.2501 0.2086 0.1994 0.1936 0.1729 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14389468 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406999.32740159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91009594 PAW double counting = 61681.80411642 -60060.78827480 entropy T*S EENTRO = 0.01276231 eigenvalues EBANDS = -2410.12833688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49294927 eV energy without entropy = -416.50571158 energy(sigma->0) = -416.49720337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12731 total energy-change (2. order) :-0.2946216E+00 (-0.5436837E-02) number of electron 674.0000010 magnetization 1.5794257 augmentation part 200.2172583 magnetization 0.8711946 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.035636 electrons x Angstroem Tr[quadrupol] -14254.419808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.175206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14647E+00 rms(broyden)= 0.14646E+00 rms(prec ) = 0.16873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 21.3610 2.3482 2.3482 1.9859 1.9859 1.4120 1.2139 1.2139 1.0081 1.0081 0.8147 0.8147 0.6010 0.6010 0.5965 0.5965 0.1122 0.4082 0.3630 0.3630 0.3022 0.2679 0.2603 0.2547 0.2492 0.2086 0.1994 0.1935 0.1729 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47714005 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406961.86791606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36697693 PAW double counting = 61693.12194552 -60072.39622656 entropy T*S EENTRO = 0.00394784 eigenvalues EBANDS = -2447.37363329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78757092 eV energy without entropy = -416.79151876 energy(sigma->0) = -416.78888687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) :-0.1618708E+00 (-0.2983430E-02) number of electron 674.0000010 magnetization 0.9211670 augmentation part 200.2342524 magnetization 0.8205426 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.001276 electrons x Angstroem Tr[quadrupol] -14253.680318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.055760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14005E+00 rms(broyden)= 0.14005E+00 rms(prec ) = 0.17106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 21.6707 2.3969 2.3969 1.9604 1.9604 1.4136 1.3043 1.3043 0.9830 0.9830 0.8216 0.8216 0.6587 0.6587 0.5025 0.5025 0.4731 0.1122 0.3731 0.3731 0.3328 0.2963 0.2641 0.2641 0.2518 0.2518 0.2086 0.1994 0.1935 0.1730 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70814268 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406935.65515887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07795882 PAW double counting = 61671.28582071 -60050.43087592 entropy T*S EENTRO = 0.00021907 eigenvalues EBANDS = -2473.81574288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94944175 eV energy without entropy = -416.94966081 energy(sigma->0) = -416.94951477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.5866791E-01 (-0.6950527E-03) number of electron 674.0000010 magnetization 0.8553323 augmentation part 200.2312685 magnetization 0.9119967 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.013356 electrons x Angstroem Tr[quadrupol] -14253.294640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.822802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10354E+00 rms(broyden)= 0.10354E+00 rms(prec ) = 0.11960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 22.0315 2.5555 2.5555 1.9441 1.9441 1.4529 1.4529 1.2931 0.9029 0.9029 0.8891 0.8891 0.6880 0.6880 0.6452 0.5701 0.5701 0.1122 0.3959 0.3959 0.3529 0.3529 0.3021 0.2630 0.2630 0.2512 0.2512 0.2086 0.1994 0.1935 0.1730 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47517996 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406924.43975792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99105650 PAW double counting = 61665.29003986 -60044.26714426 entropy T*S EENTRO = -0.00004300 eigenvalues EBANDS = -2485.93763545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00810965 eV energy without entropy = -417.00806666 energy(sigma->0) = -417.00809532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.1530436E+00 (-0.6057912E-03) number of electron 674.0000010 magnetization 0.5620699 augmentation part 200.2222794 magnetization 0.6518877 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000632 electrons x Angstroem Tr[quadrupol] -14252.902167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.042687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74333E-01 rms(broyden)= 0.74330E-01 rms(prec ) = 0.77147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 22.6274 2.7657 2.7657 1.9484 1.9484 1.5424 1.5424 1.0851 0.9676 0.9676 0.8856 0.8856 0.8468 0.6203 0.6203 0.6411 0.6411 0.4515 0.1122 0.4080 0.3616 0.3616 0.3038 0.2683 0.2623 0.2552 0.2464 0.2464 0.2086 0.1994 0.1935 0.1730 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60969666 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406915.67104984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82718632 PAW double counting = 61669.01300308 -60047.87194287 entropy T*S EENTRO = -0.00014928 eigenvalues EBANDS = -2493.94809193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16115322 eV energy without entropy = -417.16100393 energy(sigma->0) = -417.16110345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.1062018E+00 (-0.6561584E-03) number of electron 674.0000010 magnetization 0.2985444 augmentation part 200.2169688 magnetization 0.4694270 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.015121 electrons x Angstroem Tr[quadrupol] -14252.477924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.021794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75482E-01 rms(broyden)= 0.75480E-01 rms(prec ) = 0.83180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 23.0967 2.8519 2.8519 1.9569 1.9569 1.6211 1.6211 1.0376 1.0376 0.9868 0.8781 0.8781 0.8541 0.7095 0.7095 0.6109 0.6109 0.5442 0.1122 0.4081 0.3675 0.3675 0.3238 0.2996 0.2628 0.2628 0.2510 0.2510 0.2086 0.1994 0.1730 0.1720 0.1935 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63058276 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406904.80388487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69115215 PAW double counting = 61673.90776365 -60052.71207868 entropy T*S EENTRO = -0.00012090 eigenvalues EBANDS = -2503.86096380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26735504 eV energy without entropy = -417.26723414 energy(sigma->0) = -417.26731474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) : 0.9475217E-02 (-0.2569215E-03) number of electron 674.0000010 magnetization 0.1219352 augmentation part 200.2191046 magnetization 0.3467053 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.014553 electrons x Angstroem Tr[quadrupol] -14252.261648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.983370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67720E-01 rms(broyden)= 0.67719E-01 rms(prec ) = 0.69650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 23.4052 3.0989 2.4803 1.9591 1.9591 1.8861 1.8861 1.0963 1.0963 0.8491 0.8491 0.9052 0.9052 0.8244 0.8244 0.5825 0.5825 0.6035 0.4361 0.1122 0.4028 0.3604 0.3604 0.3060 0.2770 0.2659 0.2550 0.2550 0.2490 0.2086 0.1994 0.1935 0.1730 0.1722 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66900661 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406898.08886336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67274149 PAW double counting = 61674.06878508 -60052.86501380 entropy T*S EENTRO = 0.00008338 eigenvalues EBANDS = -2510.59481388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25787983 eV energy without entropy = -417.25796321 energy(sigma->0) = -417.25790762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.3005030E-01 (-0.2872007E-03) number of electron 674.0000010 magnetization 0.0379005 augmentation part 200.2198651 magnetization 0.2786449 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.021705 electrons x Angstroem Tr[quadrupol] -14251.996530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.401900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59669E-01 rms(broyden)= 0.59669E-01 rms(prec ) = 0.61305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 23.4674 3.4251 2.2918 2.2918 1.9598 1.9598 1.6636 1.1175 1.1175 1.0386 1.0386 0.8282 0.8282 0.7743 0.7743 0.5881 0.5881 0.6373 0.5708 0.1122 0.4142 0.3730 0.3730 0.3405 0.3046 0.2663 0.2663 0.2551 0.2501 0.2501 0.2086 0.1994 0.1935 0.1729 0.1721 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25046960 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406890.31400359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62952063 PAW double counting = 61666.65009093 -60045.35224682 entropy T*S EENTRO = 0.00023649 eigenvalues EBANDS = -2518.03219201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28793013 eV energy without entropy = -417.28816662 energy(sigma->0) = -417.28800896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.1262842E-01 (-0.3007164E-03) number of electron 674.0000010 magnetization -0.2755220 augmentation part 200.2132952 magnetization -0.0413147 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.042143 electrons x Angstroem Tr[quadrupol] -14251.743073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -2.596266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59171E-01 rms(broyden)= 0.59169E-01 rms(prec ) = 0.71398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 23.7973 4.2206 2.4745 2.4745 1.9644 1.9644 1.4566 1.4566 1.3599 1.0307 1.0307 0.8613 0.8613 0.8066 0.8066 0.6442 0.6442 0.5829 0.5829 0.4475 0.1122 0.4029 0.3654 0.3654 0.3315 0.3019 0.2662 0.2619 0.2556 0.2486 0.2486 0.2086 0.1994 0.1935 0.1730 0.1721 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05606554 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406884.79557119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63826348 PAW double counting = 61656.34772869 -60034.88343456 entropy T*S EENTRO = 0.00033665 eigenvalues EBANDS = -2522.54414181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30055855 eV energy without entropy = -417.30089520 energy(sigma->0) = -417.30067077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12010 total energy-change (2. order) :-0.5946100E-01 (-0.5682839E-03) number of electron 674.0000010 magnetization -0.3697234 augmentation part 200.2116079 magnetization -0.1321288 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.061456 electrons x Angstroem Tr[quadrupol] -14251.418507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.419317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59629E-01 rms(broyden)= 0.59629E-01 rms(prec ) = 0.73942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 24.0135 5.3330 2.3093 2.3093 1.9597 1.9597 1.6570 1.6570 1.4126 1.0478 1.0478 0.8462 0.8462 0.8123 0.8123 0.6614 0.6614 0.5676 0.5676 0.5804 0.1122 0.4175 0.4175 0.3625 0.3625 0.3206 0.2999 0.2638 0.2638 0.2536 0.2498 0.2481 0.2086 0.1994 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23295611 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406875.42925465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57615828 PAW double counting = 61650.83950212 -60029.32756475 entropy T*S EENTRO = 0.00067045 eigenvalues EBANDS = -2531.13268175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36001955 eV energy without entropy = -417.36069000 energy(sigma->0) = -417.36024303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12273 total energy-change (2. order) :-0.1005802E+00 (-0.7489272E-03) number of electron 674.0000010 magnetization -0.1778712 augmentation part 200.2182332 magnetization 0.0270627 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.068332 electrons x Angstroem Tr[quadrupol] -14251.163124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.597975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31047E-01 rms(broyden)= 0.31045E-01 rms(prec ) = 0.31942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 23.9856 6.6739 2.5681 2.5681 1.9558 1.9558 2.1111 1.3393 1.3393 1.0857 1.0857 0.8407 0.8407 0.8270 0.8270 0.7531 0.7531 0.6653 0.5822 0.5822 0.4671 0.1122 0.4153 0.3665 0.3665 0.3427 0.3049 0.2969 0.2637 0.2637 0.2541 0.2496 0.2475 0.2086 0.1994 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05427129 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406866.85652586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43892299 PAW double counting = 61659.76690984 -60038.39602751 entropy T*S EENTRO = 0.00041902 eigenvalues EBANDS = -2539.34876416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46059973 eV energy without entropy = -417.46101875 energy(sigma->0) = -417.46073940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.1487392E+00 (-0.5373015E-03) number of electron 674.0000010 magnetization 0.0278778 augmentation part 200.2242523 magnetization 0.1414885 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.084413 electrons x Angstroem Tr[quadrupol] -14251.035173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -3.941025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22620E-01 rms(broyden)= 0.22619E-01 rms(prec ) = 0.23701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 23.7732 7.7856 2.7826 2.7826 2.2120 1.9571 1.9571 1.3644 1.3644 1.0985 1.0985 0.8452 0.8452 0.8249 0.8249 0.7890 0.7890 0.6833 0.5789 0.5789 0.5210 0.1122 0.4265 0.4049 0.3658 0.3658 0.3344 0.3012 0.2835 0.2634 0.2634 0.2518 0.2518 0.2468 0.2086 0.1994 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71114997 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406862.62597008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27517672 PAW double counting = 61669.09695632 -60047.85966873 entropy T*S EENTRO = 0.00002928 eigenvalues EBANDS = -2543.08720708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60933895 eV energy without entropy = -417.60936823 energy(sigma->0) = -417.60934871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.6159868E-01 (-0.1324594E-03) number of electron 674.0000010 magnetization 0.1404316 augmentation part 200.2233105 magnetization 0.1806847 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.095038 electrons x Angstroem Tr[quadrupol] -14251.028211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -4.153494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19091E-01 rms(broyden)= 0.19090E-01 rms(prec ) = 0.20768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.6228 8.9621 2.9256 2.9256 2.2069 1.9584 1.9584 1.4664 1.4664 1.0875 1.0875 0.9208 0.9208 0.8396 0.8396 0.7466 0.7466 0.7148 0.5854 0.5854 0.5957 0.4728 0.1122 0.4164 0.3716 0.3716 0.3650 0.3187 0.2987 0.2671 0.2625 0.2560 0.2544 0.2505 0.2458 0.2086 0.1994 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49862516 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406862.66603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22172843 PAW double counting = 61672.02724932 -60050.82408278 entropy T*S EENTRO = -0.00022702 eigenvalues EBANDS = -2542.80839514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67093764 eV energy without entropy = -417.67071061 energy(sigma->0) = -417.67086196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.3663636E-01 (-0.6397753E-04) number of electron 674.0000010 magnetization 0.1180521 augmentation part 200.2211602 magnetization 0.1093180 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.101150 electrons x Angstroem Tr[quadrupol] -14251.052063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -4.118855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18525E-01 rms(broyden)= 0.18525E-01 rms(prec ) = 0.20293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 23.6359 9.7727 2.9222 2.9222 1.9582 1.9582 1.9919 1.9919 1.3290 1.0762 1.0762 0.9787 0.9787 0.8311 0.8311 0.7930 0.7376 0.7376 0.6251 0.6251 0.5716 0.5716 0.4619 0.1122 0.4134 0.3658 0.3658 0.3440 0.3016 0.3016 0.2639 0.2639 0.2549 0.2499 0.2499 0.2454 0.2086 0.1994 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53322927 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406863.54048050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19726089 PAW double counting = 61670.97459439 -60049.76588109 entropy T*S EENTRO = -0.00033285 eigenvalues EBANDS = -2541.98615875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70757399 eV energy without entropy = -417.70724114 energy(sigma->0) = -417.70746304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10747 total energy-change (2. order) :-0.2845232E-01 (-0.3345002E-04) number of electron 674.0000010 magnetization 0.0475257 augmentation part 200.2194418 magnetization 0.0298766 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.103963 electrons x Angstroem Tr[quadrupol] -14251.071660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction -3.923193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13765E-01 rms(broyden)= 0.13765E-01 rms(prec ) = 0.14800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 23.7215 10.6582 2.8209 2.8209 2.2435 2.2435 1.9574 1.9574 1.0952 1.0952 1.1917 1.1917 0.8339 0.8339 0.8922 0.8922 0.7806 0.7806 0.7027 0.6534 0.5782 0.5782 0.4704 0.1122 0.4180 0.3803 0.3648 0.3648 0.3266 0.3024 0.2950 0.1994 0.2086 0.2639 0.2639 0.2545 0.2492 0.2492 0.2424 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72887402 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406864.03905198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17965720 PAW double counting = 61666.94042162 -60045.69430996 entropy T*S EENTRO = -0.00034508 eigenvalues EBANDS = -2541.73146677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73602632 eV energy without entropy = -417.73568123 energy(sigma->0) = -417.73591129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.1683360E-01 (-0.2383525E-04) number of electron 674.0000010 magnetization -0.0042383 augmentation part 200.2186151 magnetization -0.0109199 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107958 electrons x Angstroem Tr[quadrupol] -14251.097936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -3.429753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68994E-02 rms(broyden)= 0.68991E-02 rms(prec ) = 0.75609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 23.8412 11.1336 2.7213 2.7213 2.3340 2.3340 1.9569 1.9569 1.2391 1.2391 1.1072 1.1072 0.9265 0.9265 0.8380 0.8380 0.8093 0.7770 0.7770 0.5765 0.5765 0.5827 0.5256 0.5256 0.4113 0.1122 0.3683 0.3683 0.3557 0.3197 0.3009 0.2840 0.2086 0.1994 0.2635 0.2635 0.2539 0.2490 0.2490 0.2413 0.1935 0.1730 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22228899 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406864.16824301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17178442 PAW double counting = 61662.81076381 -60041.51905946 entropy T*S EENTRO = -0.00023846 eigenvalues EBANDS = -2542.15035086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75285992 eV energy without entropy = -417.75262146 energy(sigma->0) = -417.75278043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8994 total energy-change (2. order) :-0.3908512E-02 (-0.6839486E-05) number of electron 674.0000010 magnetization -0.0555125 augmentation part 200.2181508 magnetization -0.0504028 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.110045 electrons x Angstroem Tr[quadrupol] -14251.110403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -3.167713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45040E-02 rms(broyden)= 0.45038E-02 rms(prec ) = 0.50741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 23.8838 11.2064 1.9478 1.9478 2.6682 2.3425 2.3425 1.3238 1.3238 1.0928 1.0928 0.9402 0.9402 0.7396 0.7396 0.5618 0.5618 0.5968 0.5968 0.5871 0.3999 0.3755 0.3755 0.1482 0.3468 0.3321 0.1664 0.1738 0.1728 0.1936 0.2000 0.2097 0.3110 0.3023 0.2730 0.2663 0.2556 0.2516 0.2470 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48431577 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406864.16275768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17052880 PAW double counting = 61661.69383073 -60040.38718882 entropy T*S EENTRO = -0.00021092 eigenvalues EBANDS = -2542.43548095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75676843 eV energy without entropy = -417.75655751 energy(sigma->0) = -417.75669812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9519 total energy-change (2. order) :-0.1802416E-02 (-0.7089377E-05) number of electron 674.0000010 magnetization -0.0663120 augmentation part 200.2170760 magnetization -0.0479802 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.111769 electrons x Angstroem Tr[quadrupol] -14251.133597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -2.883870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48232E-02 rms(broyden)= 0.48229E-02 rms(prec ) = 0.50737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 23.9523 11.4410 2.7504 1.9288 1.9288 2.2658 2.2658 1.5007 1.5007 1.0099 1.0099 1.0654 1.0654 0.7401 0.7401 0.6667 0.6667 0.5919 0.5919 0.5946 0.4915 0.3874 0.3874 0.1324 0.3639 0.3408 0.3258 0.3011 0.3011 0.1668 0.1728 0.1728 0.1936 0.1996 0.2096 0.2695 0.2663 0.2556 0.2510 0.2475 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76814821 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406864.58920762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17553291 PAW double counting = 61659.44347081 -60038.10670884 entropy T*S EENTRO = -0.00010156 eigenvalues EBANDS = -2542.32989941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75857085 eV energy without entropy = -417.75846929 energy(sigma->0) = -417.75853699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7322 total energy-change (2. order) :-0.8195798E-03 (-0.2067944E-05) number of electron 674.0000010 magnetization -0.0537522 augmentation part 200.2168834 magnetization -0.0330949 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.113652 electrons x Angstroem Tr[quadrupol] -14251.158243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -2.593345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37505E-02 rms(broyden)= 0.37504E-02 rms(prec ) = 0.39947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 23.9463 11.5710 2.7582 2.2720 2.2720 1.8697 1.8697 1.4845 1.4845 1.0946 1.0946 1.0406 1.0406 0.9964 0.7343 0.7343 0.6674 0.6051 0.6051 0.5953 0.5057 0.1325 0.4189 0.4122 0.3681 0.3681 0.3252 0.3252 0.3059 0.3004 0.1668 0.1728 0.1728 0.1936 0.1997 0.2097 0.2680 0.2648 0.2553 0.2515 0.2472 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05865985 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406864.97684403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17600257 PAW double counting = 61660.09342115 -60038.76083701 entropy T*S EENTRO = -0.00010388 eigenvalues EBANDS = -2542.22988372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75939043 eV energy without entropy = -417.75928655 energy(sigma->0) = -417.75935580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6937 total energy-change (2. order) :-0.3850882E-03 (-0.1236626E-05) number of electron 674.0000010 magnetization -0.0336327 augmentation part 200.2167266 magnetization -0.0164424 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.115175 electrons x Angstroem Tr[quadrupol] -14251.187695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -2.284470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24049E-02 rms(broyden)= 0.24047E-02 rms(prec ) = 0.25051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 23.8893 11.6631 1.8486 1.8486 2.5965 2.4656 2.3674 1.5772 1.4127 1.4127 1.1137 1.1137 1.0440 1.0440 0.7307 0.7307 0.6889 0.5972 0.5972 0.6027 0.5473 0.5473 0.1317 0.4008 0.3746 0.3746 0.3417 0.1668 0.1728 0.1728 0.1936 0.1997 0.2096 0.3291 0.3186 0.3019 0.2944 0.2393 0.2475 0.2512 0.2553 0.2649 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36752488 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406865.51964849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17747081 PAW double counting = 61660.60115020 -60039.27147442 entropy T*S EENTRO = -0.00011936 eigenvalues EBANDS = -2541.99487378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75977552 eV energy without entropy = -417.75965615 energy(sigma->0) = -417.75973573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6677 total energy-change (2. order) :-0.2205945E-03 (-0.7899512E-06) number of electron 674.0000010 magnetization -0.0167236 augmentation part 200.2165274 magnetization -0.0048444 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.116349 electrons x Angstroem Tr[quadrupol] -14251.233236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -1.613469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15990E-02 rms(broyden)= 0.15989E-02 rms(prec ) = 0.16899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 23.8344 11.7060 2.6671 2.6671 1.8625 1.8625 2.2287 1.5940 1.5940 1.6096 1.0932 1.0932 1.0034 1.0034 0.7970 0.7208 0.7208 0.5834 0.5834 0.6145 0.5685 0.5685 0.4513 0.1287 0.3866 0.3866 0.3658 0.3349 0.3298 0.1668 0.1729 0.1729 0.1936 0.1997 0.2097 0.3037 0.3037 0.2813 0.2673 0.2392 0.2622 0.2555 0.2512 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03851801 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406865.97921947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17894889 PAW double counting = 61660.84061410 -60039.51115344 entropy T*S EENTRO = -0.00012359 eigenvalues EBANDS = -2542.20777526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75999611 eV energy without entropy = -417.75987252 energy(sigma->0) = -417.75995491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6491 total energy-change (2. order) :-0.1459031E-03 (-0.4651107E-06) number of electron 674.0000010 magnetization -0.0085739 augmentation part 200.2163151 magnetization -0.0012614 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.117229 electrons x Angstroem Tr[quadrupol] -14251.401020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction 1.522230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95697E-03 rms(broyden)= 0.95672E-03 rms(prec ) = 0.10257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 19.7372 11.2954 2.0712 2.0712 2.5751 2.4412 2.1711 1.3874 1.3874 1.0452 1.0452 0.7443 0.7443 0.6956 0.6956 0.6992 0.5644 0.5644 0.5790 0.5790 0.1273 0.3969 0.3969 0.3827 0.3520 0.1668 0.1727 0.1727 0.1934 0.2089 0.3227 0.3050 0.3020 0.2383 0.2701 0.2638 0.2638 0.2472 0.2527 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17421081 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406866.27590895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18001675 PAW double counting = 61660.88975584 -60039.55936571 entropy T*S EENTRO = -0.00013127 eigenvalues EBANDS = -2545.04891413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76014201 eV energy without entropy = -417.76001074 energy(sigma->0) = -417.76009826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6228 total energy-change (2. order) :-0.8774003E-04 (-0.2645290E-06) number of electron 674.0000010 magnetization -0.0105220 augmentation part 200.2162644 magnetization -0.0060364 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.117490 electrons x Angstroem Tr[quadrupol] -14251.477909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction 2.927807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70523E-03 rms(broyden)= 0.70489E-03 rms(prec ) = 0.78189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 19.7346 11.3308 2.0703 2.0703 2.6345 2.6345 2.1149 1.4214 1.4214 1.3934 0.8964 0.8964 0.7440 0.7440 0.6835 0.6835 0.6231 0.6231 0.5676 0.5676 0.4509 0.1274 0.3989 0.3989 0.3730 0.3389 0.1668 0.1727 0.1727 0.1934 0.2084 0.3186 0.3030 0.2990 0.2693 0.2633 0.2633 0.2533 0.2383 0.2431 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57978656 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406866.54162849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18086411 PAW double counting = 61660.83867647 -60039.50821042 entropy T*S EENTRO = -0.00013638 eigenvalues EBANDS = -2546.18977625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76022975 eV energy without entropy = -417.76009337 energy(sigma->0) = -417.76018429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4936 total energy-change (2. order) :-0.3817222E-03 (-0.2154810E-06) number of electron 674.0000010 magnetization -0.0044194 augmentation part 200.2162707 magnetization -0.0002302 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.118013 electrons x Angstroem Tr[quadrupol] -14251.481186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 2.940833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67942E-03 rms(broyden)= 0.67911E-03 rms(prec ) = 0.70736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 19.6937 11.3679 2.9974 2.6337 2.0237 2.0237 2.0754 1.7936 1.4153 1.4153 0.9600 0.9600 0.7582 0.7582 0.7171 0.7171 0.6538 0.5627 0.5627 0.5774 0.5774 0.1262 0.4026 0.4026 0.3898 0.3678 0.1668 0.1727 0.1727 0.2082 0.1934 0.3325 0.3143 0.3030 0.2990 0.2382 0.2417 0.2692 0.2532 0.2623 0.2473 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59280918 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406866.75594796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18108459 PAW double counting = 61660.73110887 -60039.40021993 entropy T*S EENTRO = -0.00013772 eigenvalues EBANDS = -2545.98950315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76061148 eV energy without entropy = -417.76047375 energy(sigma->0) = -417.76056557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5460 total energy-change (2. order) :-0.2841927E-03 (-0.2679401E-06) number of electron 674.0000010 magnetization -0.0059319 augmentation part 200.2162176 magnetization -0.0034493 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.118697 electrons x Angstroem Tr[quadrupol] -14251.483817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction 2.957895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48820E-03 rms(broyden)= 0.48776E-03 rms(prec ) = 0.56721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 19.7585 11.4357 3.2554 2.6270 2.0360 2.0360 2.1081 1.8577 1.4528 1.4528 1.0944 1.0944 0.7556 0.7556 0.7149 0.7149 0.7450 0.5801 0.5801 0.6163 0.6163 0.1242 0.4147 0.4002 0.4002 0.3681 0.1668 0.1725 0.1725 0.1932 0.2067 0.3409 0.3257 0.3107 0.3013 0.2986 0.2371 0.2405 0.2532 0.2692 0.2639 0.2639 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60986569 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406866.94643338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18148383 PAW double counting = 61660.81476069 -60039.48430432 entropy T*S EENTRO = -0.00013016 eigenvalues EBANDS = -2545.81633266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76089567 eV energy without entropy = -417.76076550 energy(sigma->0) = -417.76085228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6038 total energy-change (2. order) :-0.2052804E-03 (-0.3435145E-06) number of electron 674.0000010 magnetization -0.0051993 augmentation part 200.2161589 magnetization -0.0026473 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.122072 electrons x Angstroem Tr[quadrupol] -14251.171187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -3.149710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27182E-02 rms(broyden)= 0.27180E-02 rms(prec ) = 0.39998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 19.7757 11.4458 3.3718 2.6670 2.0274 2.0274 2.1303 2.0089 1.5197 1.5197 1.0391 1.0391 0.7570 0.7570 0.7954 0.7127 0.7127 0.6974 0.5791 0.5791 0.5958 0.0279 0.5249 0.4302 0.4061 0.4025 0.3697 0.1670 0.1728 0.1719 0.1933 0.2074 0.3335 0.3150 0.3070 0.3015 0.2865 0.2363 0.2403 0.2692 0.2626 0.2626 0.2532 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50223719 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.05741253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18161731 PAW double counting = 61660.77107525 -60039.44113076 entropy T*S EENTRO = -0.00014335 eigenvalues EBANDS = -2539.59753870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76110095 eV energy without entropy = -417.76095760 energy(sigma->0) = -417.76105317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1486105E-04 (-0.1436204E-06) number of electron 674.0000010 magnetization -0.0062838 augmentation part 200.2161137 magnetization -0.0039023 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.124026 electrons x Angstroem Tr[quadrupol] -14251.021626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -6.160506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40904E-02 rms(broyden)= 0.40903E-02 rms(prec ) = 0.60397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 12.2882 3.9116 3.9116 3.2488 2.3244 1.7976 1.7976 1.6236 1.6236 1.2791 0.7218 0.7218 0.9043 0.9043 0.0074 0.7234 0.5974 0.5974 0.6484 0.5936 0.5936 0.5049 0.4168 0.4075 0.3756 0.3400 0.1762 0.1669 0.1717 0.1929 0.3161 0.3096 0.2950 0.2199 0.2701 0.2629 0.2399 0.2533 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49142760 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.07196996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18167836 PAW double counting = 61660.77748602 -60039.44757908 entropy T*S EENTRO = -0.00014695 eigenvalues EBANDS = -2536.57220644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76111581 eV energy without entropy = -417.76096886 energy(sigma->0) = -417.76106683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6031 total energy-change (2. order) :-0.1205819E-03 (-0.2946894E-06) number of electron 674.0000010 magnetization -0.0064215 augmentation part 200.2160482 magnetization -0.0039425 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.125628 electrons x Angstroem Tr[quadrupol] -14250.943968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000462 eV added-field ion interaction -7.739353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60932E-02 rms(broyden)= 0.60931E-02 rms(prec ) = 0.89965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 12.3123 3.9551 3.9551 3.3418 2.4280 2.2032 1.7011 1.7011 1.2511 1.2511 0.7541 0.7541 0.9231 0.9231 0.9023 0.6094 0.6094 0.0065 0.6550 0.5808 0.5808 0.5257 0.4764 0.4062 0.3871 0.3871 0.1762 0.1669 0.1717 0.1932 0.3397 0.3122 0.3132 0.2947 0.2285 0.2699 0.2644 0.2403 0.2477 0.2496 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91256835 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.13986672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18172908 PAW double counting = 61660.74347547 -60039.41376841 entropy T*S EENTRO = -0.00015433 eigenvalues EBANDS = -2534.92541448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76123639 eV energy without entropy = -417.76108206 energy(sigma->0) = -417.76118495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4322 total energy-change (2. order) :-0.6727283E-04 (-0.1146752E-06) number of electron 674.0000010 magnetization -0.0059025 augmentation part 200.2160087 magnetization -0.0034556 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.126235 electrons x Angstroem Tr[quadrupol] -14250.922732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -8.153394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73511E-02 rms(broyden)= 0.73510E-02 rms(prec ) = 0.10844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 12.3298 4.4861 3.3613 3.3613 2.5585 2.1831 1.6032 1.6032 1.3378 1.3378 0.8313 0.8313 1.0877 0.9631 0.9631 0.0055 0.5856 0.5856 0.6552 0.6016 0.6016 0.5663 0.5663 0.4096 0.4061 0.3792 0.1668 0.1717 0.1760 0.1934 0.3388 0.3289 0.2168 0.3149 0.2979 0.2947 0.2700 0.2609 0.2387 0.2498 0.2498 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49852298 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.16114540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18172621 PAW double counting = 61660.75759914 -60039.42809848 entropy T*S EENTRO = -0.00015868 eigenvalues EBANDS = -2534.48994408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76130366 eV energy without entropy = -417.76114498 energy(sigma->0) = -417.76125077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3775 total energy-change (2. order) :-0.2453234E-04 (-0.6764061E-07) number of electron 674.0000010 magnetization -0.0061513 augmentation part 200.2159817 magnetization -0.0038453 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.126457 electrons x Angstroem Tr[quadrupol] -14250.921554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -8.167734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79994E-02 rms(broyden)= 0.79994E-02 rms(prec ) = 0.11802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 12.3224 4.7118 3.2382 3.2382 2.5426 2.1426 1.6767 1.6767 1.4197 1.4197 1.0753 0.9600 0.9600 0.7810 0.7810 0.0045 0.5962 0.5962 0.6524 0.6524 0.6528 0.5599 0.5599 0.4125 0.4061 0.3957 0.1668 0.1713 0.1750 0.1941 0.3219 0.3219 0.3364 0.3248 0.2147 0.3119 0.2942 0.2702 0.2400 0.2572 0.2572 0.2476 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48418110 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.16734560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18173345 PAW double counting = 61660.77103808 -60039.44159828 entropy T*S EENTRO = -0.00016030 eigenvalues EBANDS = -2534.46937130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76132820 eV energy without entropy = -417.76116790 energy(sigma->0) = -417.76127476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2119 total energy-change (2. order) : 0.7802722E-05 (-0.6285067E-09) number of electron 674.0000010 magnetization -0.0061513 augmentation part 200.2159817 magnetization -0.0038453 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.126359 electrons x Angstroem Tr[quadrupol] -14250.921873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -8.161416 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.49050044 Ewald energy TEWEN = 356959.92956133 -Hartree energ DENC = -406867.16681999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18173260 PAW double counting = 61660.76737097 -60039.43791786 entropy T*S EENTRO = -0.00015915 eigenvalues EBANDS = -2534.47622204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76132039 eV energy without entropy = -417.76116124 energy(sigma->0) = -417.76126734 -------------------------------------------------------------------------------------------------------- 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 -73.8284 2 -73.8298 3 -73.8284 4 -73.8301 5 -73.8168 6 -73.8032 7 -73.8137 8 -73.8199 9 -73.8348 10 -73.8229 11 -73.8377 12 -73.8060 13 -73.8291 14 -73.8328 15 -73.8381 16 -73.8261 17 -74.3593 18 -74.3610 19 -74.3434 20 -74.3343 21 -74.3617 22 -74.3560 23 -74.3422 24 -74.3571 25 -74.3259 26 -74.3517 27 -74.3516 28 -74.3550 29 -74.3631 30 -74.3603 31 -74.3567 32 -74.3202 33 -74.3606 34 -74.3501 35 -74.3654 36 -74.3674 37 -74.3620 38 -74.3580 39 -74.3581 40 -74.3649 41 -74.3375 42 -74.3488 43 -74.3469 44 -74.3364 45 -74.3342 46 -74.3538 47 -74.3850 48 -74.3522 49 -73.8494 50 -73.8623 51 -73.8574 52 -73.8741 53 -74.2372 54 -73.8322 55 -73.8495 56 -73.8665 57 -73.8714 58 -73.8540 59 -73.8592 60 -73.8585 61 -73.8690 62 -73.8261 63 -73.8267 64 -73.8711 65 -39.6109 66 -40.4081 67 -39.5698 68 -40.8537 69 -76.8651 70 -77.2660 71 -76.9775 72 -76.0309 73 -95.1036 E-fermi : -0.1861 XC(G=0): -5.1031 alpha+bet : -5.3959 Fermi energy: -0.1860579945 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5949 1.00000 2 -21.6519 1.00000 3 -21.0769 1.00000 4 -20.6784 1.00000 5 -12.5464 1.00000 6 -9.7871 1.00000 7 -9.6967 1.00000 8 -9.4671 1.00000 9 -8.4385 1.00000 10 -7.9709 1.00000 11 -7.9501 1.00000 12 -7.9490 1.00000 13 -7.9451 1.00000 14 -7.9397 1.00000 15 -7.9354 1.00000 16 -7.7265 1.00000 17 -7.3146 1.00000 18 -7.2572 1.00000 19 -7.2073 1.00000 20 -7.0276 1.00000 21 -7.0151 1.00000 22 -7.0121 1.00000 23 -6.9582 1.00000 24 -6.8749 1.00000 25 -6.8724 1.00000 26 -6.8704 1.00000 27 -6.8600 1.00000 28 -6.8544 1.00000 29 -6.8534 1.00000 30 -6.8478 1.00000 31 -6.8436 1.00000 32 -6.6408 1.00000 33 -6.4112 1.00000 34 -6.4066 1.00000 35 -6.3941 1.00000 36 -6.1225 1.00000 37 -6.1188 1.00000 38 -6.1120 1.00000 39 -6.1075 1.00000 40 -6.1059 1.00000 41 -6.1044 1.00000 42 -6.1029 1.00000 43 -6.1016 1.00000 44 -6.0987 1.00000 45 -6.0973 1.00000 46 -6.0959 1.00000 47 -6.0940 1.00000 48 -6.0889 1.00000 49 -6.0880 1.00000 50 -6.0802 1.00000 51 -6.0057 1.00000 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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) -37.83616 E6 (eV) : -20.0161 E8 (eV) : -17.8201 % 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 392403.65264392223.79132************ -225.23779 -158.71899 132.45306 Hartree402719.29726402541.52340************ -189.79385 -140.37249 97.75378 E(xc) -2991.60904 -2991.43012 -3009.81321 -0.11749 -0.16079 0.08856 Local ************************813900.76699 414.01914 303.18670 -225.03772 n-local 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-.177E+02 0.162E-02 0.117E-03 0.984E-01 ----------------------------------------------------------------------------------------------- -.372E+02 -.185E+02 0.490E+02 0.142E-12 0.220E-12 0.180E-10 0.372E+02 0.185E+02 -.261E+02 0.554E-02 -.473E-02 -.229E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96021 6.34598 0.04966 -0.001637 0.001153 0.017682 9.57557 8.74819 0.04923 -0.000408 0.004983 0.009717 8.19036 6.34672 0.05680 -0.002394 0.003774 0.040055 6.80375 8.74775 0.05692 -0.003489 -0.002663 0.044838 12.34514 3.94533 0.04962 -0.000816 0.002590 0.007454 10.96097 1.54752 0.04882 0.000506 -0.000454 0.024417 9.57675 3.94583 0.05110 -0.003883 0.005405 0.028028 2.64473 1.54668 0.04576 0.003187 0.002258 0.001561 15.11878 8.74791 0.05737 0.007309 -0.000543 0.047323 13.73108 6.34694 0.05400 0.003381 0.007905 0.019304 12.34539 8.74722 0.05376 0.001039 0.004883 0.022860 5.41808 6.34664 0.05387 0.002854 0.002731 0.050063 8.19028 1.54636 0.05068 -0.001755 0.003810 0.025646 6.80455 3.94601 0.05781 0.002263 0.006828 0.039333 5.41690 1.54539 0.05437 0.003769 0.001968 0.018540 4.03097 3.94466 0.05440 0.007363 0.005563 0.016252 12.34625 7.14489 2.35077 -0.003273 -0.003538 -0.057772 10.95977 4.74315 2.35133 -0.014819 -0.002687 -0.041738 9.57270 7.14836 2.35030 -0.001667 -0.002989 -0.048553 13.73538 4.74519 2.34760 -0.023817 -0.005248 -0.079949 10.95974 9.54489 2.35346 -0.001676 -0.008741 -0.050139 4.03374 2.34459 2.35128 -0.015729 -0.012716 -0.075034 8.18994 9.54593 2.34597 -0.001354 -0.014377 -0.037972 12.34723 2.34203 2.34777 -0.023509 -0.017613 -0.065949 8.18250 4.74819 2.36014 0.019442 0.001821 -0.040987 6.79738 7.14031 2.36593 0.007253 0.015063 -0.011345 5.41662 4.74619 2.36174 0.007702 -0.002363 -0.068250 15.12237 7.14114 2.36092 -0.003316 0.015206 -0.033285 9.57398 2.34405 2.35149 0.011555 -0.017099 -0.051048 13.73066 9.54289 2.35172 0.002031 0.002458 -0.040391 6.79969 2.34490 2.35418 0.019921 -0.014498 -0.058635 16.50442 9.53486 2.36028 0.001088 -0.006005 -0.025792 5.42066 3.13775 4.61147 0.007086 -0.025649 -0.058634 4.02696 5.53650 4.60881 -0.003005 -0.014613 -0.006765 2.63781 3.13678 4.59634 -0.047012 -0.023368 -0.073864 12.34066 5.53314 4.59906 -0.020595 -0.009144 -0.047708 6.80588 0.74081 4.60653 0.006746 -0.001904 -0.016788 10.95745 7.93512 4.60557 0.003463 -0.002533 -0.025273 4.02792 0.73807 4.60364 -0.005255 -0.002625 -0.023338 13.73010 7.94228 4.60638 -0.007490 0.003867 -0.022224 9.57158 5.53298 4.61006 -0.019299 0.011238 -0.008533 8.19241 3.14162 4.60976 0.010727 -0.005023 -0.032164 6.79538 5.54267 4.63518 0.003970 -0.032377 0.004850 10.95548 3.13789 4.61299 -0.005821 -0.018268 -0.029334 8.18842 7.93933 4.60892 -0.000322 -0.010386 0.000946 1.25390 0.73728 4.60179 -0.012958 -0.027755 -0.012962 5.41697 7.91719 4.64880 -0.013247 0.010262 0.012680 9.57569 0.73986 4.60253 0.014377 -0.020548 -0.015400 6.81240 3.90542 6.90471 0.003036 -0.042154 0.043708 5.41541 1.52242 6.90050 -0.006167 -0.042636 0.039899 4.01049 3.89448 6.86785 -0.039397 -0.029492 -0.000818 8.18491 1.52857 6.91151 0.012677 -0.012428 0.053687 5.39630 6.30299 6.94197 0.040258 0.008517 -0.046627 15.10516 8.74660 6.89622 -0.012252 -0.006947 0.065370 13.69954 6.33324 6.87500 -0.025176 -0.014946 0.012911 12.33782 8.73451 6.89899 -0.006848 0.001291 0.036032 2.64083 1.52523 6.89921 -0.025829 -0.033822 0.031425 12.33626 3.92574 6.90158 -0.017670 -0.005696 0.041788 10.95670 1.53063 6.90296 -0.001205 -0.006558 0.050813 9.57254 3.92570 6.93054 -0.023826 -0.024611 0.137178 9.57055 8.72760 6.89893 -0.011064 -0.012988 0.041360 8.19891 6.32466 6.91837 -0.002470 0.051923 -0.120989 6.80888 8.73845 6.90262 0.000506 -0.012297 0.065180 10.95399 6.32721 6.90249 -0.028761 0.001856 0.043628 8.79247 3.22349 9.20757 -0.022947 -0.025903 1.477286 8.33290 5.61103 9.07835 0.021157 -0.007651 -1.473723 5.61983 5.12504 9.42435 -0.121350 0.263080 0.054997 5.41197 6.70334 9.48961 0.128979 0.279288 0.331896 8.38173 5.75963 10.04033 -0.328543 -0.440146 1.722694 5.05583 5.90148 9.07658 0.115269 -0.164079 0.071495 8.79036 3.26385 10.26804 0.553898 -0.190040 -1.738970 6.49491 4.06532 10.30836 -0.508569 0.348127 -0.366711 7.83509 4.40573 10.82420 0.397809 0.310277 0.154766 ----------------------------------------------------------------------------------- total drift: 0.000610 -0.000120 0.003821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5974842443 eV energy without entropy= -455.5973250896 energy(sigma->0) = -455.59743119 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.201 7.789 2 0.375 0.213 7.200 7.789 3 0.374 0.213 7.201 7.788 4 0.375 0.213 7.201 7.788 5 0.374 0.213 7.202 7.790 6 0.375 0.212 7.203 7.790 7 0.375 0.213 7.202 7.790 8 0.374 0.213 7.202 7.789 9 0.375 0.213 7.200 7.788 10 0.374 0.213 7.201 7.789 11 0.375 0.214 7.200 7.789 12 0.376 0.212 7.201 7.789 13 0.375 0.213 7.201 7.788 14 0.375 0.213 7.200 7.788 15 0.375 0.214 7.200 7.789 16 0.374 0.213 7.201 7.789 17 0.365 0.273 7.196 7.834 18 0.365 0.272 7.194 7.832 19 0.365 0.272 7.197 7.834 20 0.365 0.273 7.199 7.837 21 0.366 0.273 7.196 7.835 22 0.365 0.273 7.196 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.195 7.832 25 0.364 0.271 7.199 7.835 26 0.365 0.272 7.195 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.194 7.831 30 0.366 0.273 7.195 7.834 31 0.365 0.273 7.196 7.834 32 0.364 0.271 7.200 7.835 33 0.366 0.275 7.200 7.840 34 0.366 0.275 7.201 7.843 35 0.366 0.275 7.200 7.841 36 0.366 0.275 7.199 7.840 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.199 7.838 39 0.365 0.273 7.199 7.837 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.202 7.839 42 0.366 0.273 7.200 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.202 7.840 45 0.365 0.272 7.202 7.840 46 0.366 0.273 7.199 7.838 47 0.366 0.275 7.193 7.834 48 0.366 0.273 7.200 7.839 49 0.374 0.217 7.218 7.808 50 0.376 0.216 7.204 7.797 51 0.376 0.215 7.217 7.809 52 0.377 0.219 7.204 7.799 53 0.358 0.246 7.167 7.771 54 0.375 0.214 7.212 7.800 55 0.374 0.213 7.214 7.802 56 0.377 0.216 7.203 7.796 57 0.376 0.217 7.203 7.796 58 0.376 0.215 7.205 7.796 59 0.376 0.216 7.203 7.795 60 0.379 0.222 7.208 7.809 61 0.376 0.216 7.203 7.795 62 0.379 0.219 7.221 7.820 63 0.374 0.213 7.211 7.798 64 0.376 0.217 7.203 7.796 65 1.047 0.540 0.278 1.865 66 1.178 0.700 0.360 2.238 67 1.104 0.691 0.325 2.120 68 1.180 0.634 0.357 2.171 69 0.151 0.632 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.631 0.000 0.782 72 0.152 0.631 0.000 0.783 73 0.517 0.675 0.101 1.293 -------------------------------------------------- tot 29.32 21.41 462.27 513.00 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5455.906 User time (sec): 4304.771 System time (sec): 1151.135 Elapsed time (sec): 5468.074 Maximum memory used (kb): 219672. Average memory used (kb): N/A Minor page faults: 238707 Major page faults: 0 Voluntary context switches: 2989