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 07:39:53 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 2.81 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 9 2.77 2 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.81 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81 27 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 9 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 17 2.77 24 2.77 44 2.77 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.81 19 0.491 0.745 0.081- 38 2.76 45 2.77 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 2.77 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77 24 2.77 15 2.80 16 2.80 8 2.81 23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78 23 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.81 16 2.81 12 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.76 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.81 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 51 2.76 22 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 2.77 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 55 2.78 36 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 2.77 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 48 2.77 29 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 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.78 23 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 48 2.76 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 2.76 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 53 2.78 42 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 52 2.77 61 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 0.159 0.656 0.239- 68 2.58 67 2.76 51 2.78 49 2.78 55 2.78 43 2.80 62 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 59 2.76 60 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.52 49 2.76 58 2.76 62 2.76 59 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.79 39 2.80 62 0.410 0.659 0.238- 66 2.27 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 1.04 66 2.44 60 2.52 66 0.459 0.584 0.312- 69 0.99 62 2.27 65 2.44 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 0.99 70 0.149 0.615 0.312- 68 0.97 67 1.02 71 0.623 0.340 0.353- 65 1.04 72 0.375 0.423 0.355- 73 0.477 0.459 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658110900 0.660939320 0.001692290 0.408126620 0.911136280 0.001675610 0.408244310 0.661019550 0.001948130 0.158141410 0.911084160 0.001953210 0.908040020 0.410913570 0.001689780 0.908059800 0.161184960 0.001664280 0.658316820 0.410967670 0.001745140 0.158005880 0.161098470 0.001551840 0.908125110 0.911103160 0.001969920 0.907981720 0.661046420 0.001845800 0.658003160 0.911033300 0.001837790 0.158199800 0.661010460 0.001846840 0.658214220 0.161064270 0.001730050 0.408265730 0.410987580 0.001984070 0.408117110 0.160959240 0.001858490 0.158171960 0.410842820 0.001859620 0.741527190 0.744139370 0.080905020 0.741536350 0.493997700 0.080927660 0.491173810 0.744508510 0.080890650 0.991779700 0.494209450 0.080788160 0.491488960 0.994098730 0.081001110 0.241742080 0.244183830 0.080919530 0.241611680 0.994206330 0.080739290 0.991724480 0.243910480 0.080799190 0.490774540 0.494535850 0.081237120 0.241270000 0.743667580 0.081446050 0.241414930 0.494317270 0.081287330 0.992123250 0.743756260 0.081265740 0.741491670 0.244125140 0.080931030 0.741521620 0.993890190 0.080941690 0.491212860 0.244217130 0.081024750 0.992137830 0.993029970 0.081246280 0.325548550 0.326780380 0.158720790 0.074899990 0.576615000 0.158635030 0.074550390 0.326681360 0.158197760 0.824941340 0.576274980 0.158300160 0.575302840 0.077164000 0.158566500 0.575114620 0.826441980 0.158530680 0.324874070 0.076873620 0.158464370 0.824816260 0.827202010 0.158560740 0.575190140 0.576265990 0.158692680 0.575357390 0.327197300 0.158674380 0.324296920 0.577264980 0.159563120 0.824739860 0.326814770 0.158791590 0.325141820 0.826881800 0.158654680 0.074711350 0.076777170 0.158401750 0.076325240 0.824547030 0.160053450 0.825189460 0.077045050 0.158429160 0.411104270 0.406708710 0.237655960 0.409188600 0.158557250 0.237525280 0.158936960 0.405549370 0.236364360 0.658655020 0.159210950 0.237909520 0.158549550 0.656366050 0.238942820 0.906963530 0.910957670 0.237384640 0.905838860 0.659599440 0.236629020 0.657978660 0.909716150 0.237468620 0.158773410 0.158845380 0.237478720 0.908251040 0.408868020 0.237563570 0.908545460 0.159424490 0.237608120 0.658967520 0.408864300 0.238577140 0.408744160 0.908975070 0.237466560 0.410138540 0.658713580 0.238124300 0.159092180 0.910099090 0.237604210 0.658510860 0.658978220 0.237590420 0.625330720 0.335598120 0.317297190 0.459358350 0.584393860 0.312298340 0.239630290 0.533858780 0.324391590 0.138777300 0.698200060 0.326719990 0.455901440 0.599593980 0.345848070 0.148967160 0.614820250 0.312397860 0.622523580 0.339897170 0.353041240 0.374979660 0.423155930 0.355035330 0.476801290 0.459355140 0.372418200 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) 0.65811090 0.66093932 0.00169229 0.40812662 0.91113628 0.00167561 0.40824431 0.66101955 0.00194813 0.15814141 0.91108416 0.00195321 0.90804002 0.41091357 0.00168978 0.90805980 0.16118496 0.00166428 0.65831682 0.41096767 0.00174514 0.15800588 0.16109847 0.00155184 0.90812511 0.91110316 0.00196992 0.90798172 0.66104642 0.00184580 0.65800316 0.91103330 0.00183779 0.15819980 0.66101046 0.00184684 0.65821422 0.16106427 0.00173005 0.40826573 0.41098758 0.00198407 0.40811711 0.16095924 0.00185849 0.15817196 0.41084282 0.00185962 0.74152719 0.74413937 0.08090502 0.74153635 0.49399770 0.08092766 0.49117381 0.74450851 0.08089065 0.99177970 0.49420945 0.08078816 0.49148896 0.99409873 0.08100111 0.24174208 0.24418383 0.08091953 0.24161168 0.99420633 0.08073929 0.99172448 0.24391048 0.08079919 0.49077454 0.49453585 0.08123712 0.24127000 0.74366758 0.08144605 0.24141493 0.49431727 0.08128733 0.99212325 0.74375626 0.08126574 0.74149167 0.24412514 0.08093103 0.74152162 0.99389019 0.08094169 0.49121286 0.24421713 0.08102475 0.99213783 0.99302997 0.08124628 0.32554855 0.32678038 0.15872079 0.07489999 0.57661500 0.15863503 0.07455039 0.32668136 0.15819776 0.82494134 0.57627498 0.15830016 0.57530284 0.07716400 0.15856650 0.57511462 0.82644198 0.15853068 0.32487407 0.07687362 0.15846437 0.82481626 0.82720201 0.15856074 0.57519014 0.57626599 0.15869268 0.57535739 0.32719730 0.15867438 0.32429692 0.57726498 0.15956312 0.82473986 0.32681477 0.15879159 0.32514182 0.82688180 0.15865468 0.07471135 0.07677717 0.15840175 0.07632524 0.82454703 0.16005345 0.82518946 0.07704505 0.15842916 0.41110427 0.40670871 0.23765596 0.40918860 0.15855725 0.23752528 0.15893696 0.40554937 0.23636436 0.65865502 0.15921095 0.23790952 0.15854955 0.65636605 0.23894282 0.90696353 0.91095767 0.23738464 0.90583886 0.65959944 0.23662902 0.65797866 0.90971615 0.23746862 0.15877341 0.15884538 0.23747872 0.90825104 0.40886802 0.23756357 0.90854546 0.15942449 0.23760812 0.65896752 0.40886430 0.23857714 0.40874416 0.90897507 0.23746656 0.41013854 0.65871358 0.23812430 0.15909218 0.91009909 0.23760421 0.65851086 0.65897822 0.23759042 0.62533072 0.33559812 0.31729719 0.45935835 0.58439386 0.31229834 0.23963029 0.53385878 0.32439159 0.13877730 0.69820006 0.32671999 0.45590144 0.59959398 0.34584807 0.14896716 0.61482025 0.31239786 0.62252358 0.33989717 0.35304124 0.37497966 0.42315593 0.35503533 0.47680129 0.45935514 0.37241820 position of ions in cartesian coordinates (Angst): 10.96029183 6.34603264 0.04916511 9.57569552 8.74830775 0.04868051 8.19049109 6.34680297 0.05659788 6.80384598 8.74780732 0.05674546 12.34522568 3.94540141 0.04909219 10.96108725 1.54762319 0.04835135 9.57686984 3.94592086 0.05070053 2.64483622 1.54679275 0.04508470 15.11894436 8.74798974 0.05723093 13.73117791 6.34706097 0.05362494 12.34548045 8.74731898 0.05339223 5.41822263 6.34671570 0.05365516 8.19040566 1.54646438 0.05026213 6.80468919 3.94611202 0.05764202 5.41702220 1.54545593 0.05399362 4.03112251 3.94472211 0.05402645 12.34633496 7.14488091 2.35048608 10.95978902 4.74313668 2.35114382 9.57273879 7.14842522 2.35006859 13.73538543 4.74516980 2.34709101 10.95982339 9.54487469 2.35327772 4.03379039 2.34453982 2.35090763 8.19005586 9.54590782 2.34567122 12.34725373 2.34191524 2.34741146 8.18260152 4.74830374 2.36013438 6.79741899 7.14035100 2.36620430 5.41676518 4.74620504 2.36159310 15.12254425 7.14120247 2.36096586 9.57413795 2.34397631 2.35124173 13.73075404 9.54287239 2.35155143 6.79983217 2.34485955 2.35396452 16.50454191 9.53461296 2.36040050 5.42081393 3.13759357 4.61122199 4.02684421 5.53638965 4.60873045 2.63747393 3.13664282 4.59602670 12.34059154 5.53312494 4.59900167 6.80607878 0.74089292 4.60673949 10.95757600 7.93511238 4.60569883 4.02799076 0.73810483 4.60377237 13.73020589 7.94240984 4.60657215 9.57157553 5.53303862 4.61040532 8.19273033 3.14159664 4.60987366 6.79548575 5.54263046 4.63569370 10.95548789 3.13792376 4.61327890 8.18859109 7.93933533 4.60930133 1.25392744 0.73717876 4.60195310 5.41704428 7.91691795 4.64993897 9.57588695 0.73975082 4.60274943 6.81244010 3.90502830 6.90447917 5.41558639 1.52239314 6.90068260 4.01026002 3.89389686 6.86695507 8.18501898 1.52866966 6.91184570 5.39635423 6.30212223 6.94186555 15.10525952 8.74659282 6.89659667 13.69939898 6.33316774 6.87464408 12.33790727 8.73467232 6.89903649 2.64085586 1.52515963 6.89932992 12.33622583 3.92576099 6.90179501 10.95671264 1.53071997 6.90308930 9.57242416 3.92572528 6.93124167 9.57056156 8.72755681 6.89897664 8.19870920 6.32466212 6.91808557 6.80892638 8.73834913 6.90297570 10.95385488 6.32720307 6.90257507 8.79334907 3.22225741 9.21824909 8.33241668 5.61107866 9.07302044 5.61617539 5.12586427 9.42435853 5.40904599 6.70379298 9.49200417 8.37835135 5.75702315 10.04772106 5.05980823 5.90321873 9.07591173 8.78605816 3.26353490 10.25670001 6.50310454 4.06294687 10.31463313 7.83265906 4.41051489 10.81964746 -------------------------------------------------------------------------------------------------------- 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 4535 (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) : 0.4234674E+04 (-0.2539556E+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] -14250.952739 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 = 1353.65750371 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407428.37549693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53685437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00320499 eigenvalues EBANDS = 2476.45064809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.67369002 eV energy without entropy = 4234.67689501 energy(sigma->0) = 4234.67475835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4338954E+04 (-0.3936426E+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] -14250.952739 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 = 1353.65750371 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407428.37549693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53685437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00502253 eigenvalues EBANDS = -1862.50182043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.28059604 eV energy without entropy = -104.27557350 energy(sigma->0) = -104.27892186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3223340E+03 (-0.3018386E+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] -14250.952739 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 = 1353.65750371 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407428.37549693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53685437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00993872 eigenvalues EBANDS = -2184.85077452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.61458887 eV energy without entropy = -426.62452760 energy(sigma->0) = -426.61790178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8531001E+01 (-0.8423463E+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] -14250.952739 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 = 1353.65750371 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407428.37549693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53685437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01347222 eigenvalues EBANDS = -2193.38530941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14559028 eV energy without entropy = -435.15906249 energy(sigma->0) = -435.15008102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2895780E+00 (-0.2885428E+00) number of electron 674.0000010 magnetization 69.7892803 augmentation part 188.6873615 magnetization 54.5890665 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.952739 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) = 0.99908E+01 rms(broyden)= 0.99904E+01 rms(prec ) = 0.10057E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750371 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407428.37549693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53685437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01384327 eigenvalues EBANDS = -2193.67525847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43516828 eV energy without entropy = -435.44901155 energy(sigma->0) = -435.43978270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5626142E+02 (-0.1137797E+02) number of electron 674.0000010 magnetization 66.4095931 augmentation part 198.5067585 magnetization 48.1078096 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.024316 electrons x Angstroem Tr[quadrupol] -14241.837052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.192183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67846E+01 rms(broyden)= 0.67844E+01 rms(prec ) = 0.69658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46018279 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406699.33656495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.73866684 PAW double counting = 52115.98370159 -50407.27559843 entropy T*S EENTRO = -0.00167414 eigenvalues EBANDS = -2783.29792108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.17374530 eV energy without entropy = -379.17207116 energy(sigma->0) = -379.17318726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) :-0.1169590E+03 (-0.1559149E+02) number of electron 674.0000010 magnetization 63.3130072 augmentation part 194.6131285 magnetization 52.2696107 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.907302 electrons x Angstroem Tr[quadrupol] -14268.644264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024083 eV added-field ion interaction 20.706219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89269E+01 rms(broyden)= 0.89267E+01 rms(prec ) = 0.99708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 1.4299 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.33451967 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407544.42264807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.37588678 PAW double counting = 57385.23778656 -55723.13954733 entropy T*S EENTRO = 0.00197597 eigenvalues EBANDS = -2016.07614160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.13270595 eV energy without entropy = -496.13468192 energy(sigma->0) = -496.13336461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9887 total energy-change (2. order) : 0.1003524E+03 (-0.6104543E+01) number of electron 674.0000010 magnetization 61.8651933 augmentation part 201.1172562 magnetization 47.1597209 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -1.164078 electrons x Angstroem Tr[quadrupol] -14252.585489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039643 eV added-field ion interaction -2.254105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42978E+01 rms(broyden)= 0.42976E+01 rms(prec ) = 0.54823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 1.8025 0.6005 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35863537 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406910.00579620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96310587 PAW double counting = 60610.77046532 -58983.46620823 entropy T*S EENTRO = -0.00766724 eigenvalues EBANDS = -2496.94829516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.78029819 eV energy without entropy = -395.77263095 energy(sigma->0) = -395.77774245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.1221220E+03 (-0.4655593E+01) number of electron 674.0000010 magnetization 59.1943986 augmentation part 197.6234972 magnetization 46.9642986 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 2.985601 electrons x Angstroem Tr[quadrupol] -14255.080208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.260776 eV added-field ion interaction 14.689187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89459E+01 rms(broyden)= 0.89456E+01 rms(prec ) = 0.12440E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 2.2197 0.7690 0.3068 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08079449 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406935.80210819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.78520574 PAW double counting = 61310.03168575 -59687.22984934 entropy T*S EENTRO = 0.00709098 eigenvalues EBANDS = -2606.33056669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.90228519 eV energy without entropy = -517.90937617 energy(sigma->0) = -517.90464885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) : 0.1303268E+03 (-0.3759073E+01) number of electron 674.0000010 magnetization 57.8297634 augmentation part 201.3923872 magnetization 42.5549541 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.918828 electrons x Angstroem Tr[quadrupol] -14255.381539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024699 eV added-field ion interaction -10.003520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40230E+01 rms(broyden)= 0.40226E+01 rms(prec ) = 0.43712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7570 2.2556 0.7544 0.4275 0.2356 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.62416487 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407013.89402890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.64539241 PAW double counting = 62549.79731713 -60938.54370582 entropy T*S EENTRO = 0.01148427 eigenvalues EBANDS = -2364.77155999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.57547395 eV energy without entropy = -387.58695822 energy(sigma->0) = -387.57930204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9877 total energy-change (2. order) : 0.1648555E+02 (-0.8819108E+00) number of electron 674.0000010 magnetization 57.0068007 augmentation part 201.3775919 magnetization 40.6558322 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.368564 electrons x Angstroem Tr[quadrupol] -14255.133566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003974 eV added-field ion interaction -5.112305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17454E+01 rms(broyden)= 0.17453E+01 rms(prec ) = 0.18906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.0226 0.7570 0.7570 0.4015 0.2587 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.53610373 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407004.22478805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91106095 PAW double counting = 62706.35997841 -61094.36267524 entropy T*S EENTRO = -0.00272671 eigenvalues EBANDS = -2363.86234049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.08992534 eV energy without entropy = -371.08719863 energy(sigma->0) = -371.08901643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.6922429E+01 (-0.4281797E+00) number of electron 674.0000010 magnetization 56.3081929 augmentation part 201.0723437 magnetization 41.0117721 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.216374 electrons x Angstroem Tr[quadrupol] -14254.143492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction -1.710138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16841E+01 rms(broyden)= 0.16840E+01 rms(prec ) = 0.18272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 1.9470 0.8250 0.8250 0.4700 0.1111 0.2589 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94087535 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406995.22919368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90593560 PAW double counting = 62117.75688010 -60498.15131877 entropy T*S EENTRO = -0.00309922 eigenvalues EBANDS = -2386.78789550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.01235404 eV energy without entropy = -378.00925482 energy(sigma->0) = -378.01132096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.1134143E+01 (-0.1359061E+00) number of electron 674.0000010 magnetization 53.7093594 augmentation part 200.8627178 magnetization 37.5472508 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.214180 electrons x Angstroem Tr[quadrupol] -14254.331734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -3.609903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11058E+01 rms(broyden)= 0.11057E+01 rms(prec ) = 0.11638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 1.9221 0.9930 0.9930 0.6921 0.3544 0.1110 0.2748 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04113852 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407004.85554523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43444115 PAW double counting = 62022.39024678 -60401.15104947 entropy T*S EENTRO = -0.00697973 eigenvalues EBANDS = -2376.55421080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.14649670 eV energy without entropy = -379.13951697 energy(sigma->0) = -379.14417013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.4744923E+01 (-0.1340841E+00) number of electron 674.0000010 magnetization 50.8527377 augmentation part 200.6630697 magnetization 34.8090477 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.277694 electrons x Angstroem Tr[quadrupol] -14254.569437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction -13.794254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10571E+01 rms(broyden)= 0.10571E+01 rms(prec ) = 0.11332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 2.0008 1.1015 1.1015 0.8306 0.5072 0.3872 0.1110 0.2546 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.85587274 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407043.13639613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.42585118 PAW double counting = 62031.00660168 -60408.55637827 entropy T*S EENTRO = -0.01215020 eigenvalues EBANDS = -2331.03028257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89141949 eV energy without entropy = -383.87926929 energy(sigma->0) = -383.88736942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.3431448E+01 (-0.1011395E+00) number of electron 674.0000010 magnetization 48.5582737 augmentation part 200.4309666 magnetization 32.9230354 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.244756 electrons x Angstroem Tr[quadrupol] -14256.267362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction -3.394976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93083E+00 rms(broyden)= 0.93081E+00 rms(prec ) = 0.10359E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.0873 1.0985 1.0444 1.0444 0.6072 0.3804 0.1110 0.2966 0.2731 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25565434 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407088.30398017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37207606 PAW double counting = 62100.80097346 -60478.36698411 entropy T*S EENTRO = -0.00490022 eigenvalues EBANDS = -2297.63116898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.32286755 eV energy without entropy = -387.31796733 energy(sigma->0) = -387.32123414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.2695571E+01 (-0.6969178E-01) number of electron 674.0000010 magnetization 45.6030598 augmentation part 200.2685048 magnetization 30.4480877 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.188125 electrons x Angstroem Tr[quadrupol] -14257.388685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 0.758305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74305E+00 rms(broyden)= 0.74303E+00 rms(prec ) = 0.79433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 2.1199 1.5864 0.9576 0.9576 0.6139 0.6139 0.3773 0.1110 0.2639 0.1991 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40965306 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407118.75860023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.57907131 PAW double counting = 62133.46529783 -60511.36497550 entropy T*S EENTRO = -0.00812593 eigenvalues EBANDS = -2271.89622145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.01843884 eV energy without entropy = -390.01031291 energy(sigma->0) = -390.01573020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.4150653E+01 (-0.1075950E+00) number of electron 674.0000010 magnetization 41.3515981 augmentation part 200.1687297 magnetization 27.0956887 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163762 electrons x Angstroem Tr[quadrupol] -14257.879691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction -6.180366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64215E+00 rms(broyden)= 0.64213E+00 rms(prec ) = 0.66513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7823 2.2507 2.2507 0.8350 0.8350 0.8438 0.8438 0.3674 0.3674 0.1110 0.2613 0.2013 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47123310 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407143.32306858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.84249252 PAW double counting = 62086.64772367 -60464.47046117 entropy T*S EENTRO = -0.01253667 eigenvalues EBANDS = -2241.87993658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.16909165 eV energy without entropy = -394.15655497 energy(sigma->0) = -394.16491275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12093 total energy-change (2. order) :-0.5574281E+01 (-0.2101297E+00) number of electron 674.0000010 magnetization 37.3942860 augmentation part 200.1332306 magnetization 24.6034484 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.111028 electrons x Angstroem Tr[quadrupol] -14258.558466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -6.177760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67296E+00 rms(broyden)= 0.67294E+00 rms(prec ) = 0.72580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 2.5349 2.5349 0.8821 0.8821 0.8962 0.8962 0.4110 0.4110 0.1110 0.2972 0.2564 0.1990 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47426253 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407155.36607575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.37002406 PAW double counting = 61914.74440099 -60291.57563627 entropy T*S EENTRO = -0.01004124 eigenvalues EBANDS = -2232.93576877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.74337240 eV energy without entropy = -399.73333115 energy(sigma->0) = -399.74002531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11890 total energy-change (2. order) :-0.3872849E+01 (-0.1678508E+00) number of electron 674.0000010 magnetization 30.5320386 augmentation part 200.1478347 magnetization 19.2373506 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.072802 electrons x Angstroem Tr[quadrupol] -14258.993986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.485270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58203E+00 rms(broyden)= 0.58202E+00 rms(prec ) = 0.63204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8912 3.7645 2.3956 1.1506 1.1506 0.8092 0.8092 0.5919 0.1110 0.4009 0.3534 0.2647 0.2647 0.2007 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16695786 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407155.86346041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.84106057 PAW double counting = 61784.91349312 -60160.97026448 entropy T*S EENTRO = -0.01706742 eigenvalues EBANDS = -2236.24240249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.61622117 eV energy without entropy = -403.59915375 energy(sigma->0) = -403.61053203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12853 total energy-change (2. order) :-0.6023567E+01 (-0.3301878E+00) number of electron 674.0000010 magnetization 26.9457932 augmentation part 200.0971671 magnetization 17.9784440 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.046019 electrons x Angstroem Tr[quadrupol] -14259.369228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.697886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55144E+00 rms(broyden)= 0.55142E+00 rms(prec ) = 0.58303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 4.9832 2.2254 1.3170 1.3170 0.7751 0.7751 0.6723 0.4641 0.3807 0.3807 0.1110 0.2626 0.2478 0.1995 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95443480 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407146.12354990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.30149765 PAW double counting = 61685.67946327 -60061.39127888 entropy T*S EENTRO = -0.00996603 eigenvalues EBANDS = -2249.60585069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63978770 eV energy without entropy = -409.62982167 energy(sigma->0) = -409.63646569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.2105636E+01 (-0.7481176E-01) number of electron 674.0000010 magnetization 24.0537234 augmentation part 200.0541866 magnetization 16.5594353 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.041089 electrons x Angstroem Tr[quadrupol] -14259.409148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.163650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51234E+00 rms(broyden)= 0.51233E+00 rms(prec ) = 0.53859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 5.9184 2.1098 1.4601 1.4601 0.8267 0.8267 0.7051 0.5443 0.3901 0.3798 0.1110 0.2695 0.2473 0.2212 0.2003 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48868356 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407136.72605864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48597616 PAW double counting = 61710.84842162 -60087.23928425 entropy T*S EENTRO = -0.02410597 eigenvalues EBANDS = -2259.13451825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74542370 eV energy without entropy = -411.72131773 energy(sigma->0) = -411.73738838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) :-0.1379369E+01 (-0.3985626E-01) number of electron 674.0000010 magnetization 23.6110836 augmentation part 200.0464407 magnetization 17.6706285 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.039828 electrons x Angstroem Tr[quadrupol] -14259.311185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.978448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48928E+00 rms(broyden)= 0.48927E+00 rms(prec ) = 0.50998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 5.8250 2.1163 1.4287 1.4287 0.8181 0.8181 0.7160 0.5360 0.3898 0.3796 0.1110 0.2677 0.2503 0.2183 0.2002 0.2002 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67388859 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407124.22019887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11603709 PAW double counting = 61746.67279923 -60123.90168714 entropy T*S EENTRO = -0.03088927 eigenvalues EBANDS = -2270.99020436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12479265 eV energy without entropy = -413.09390338 energy(sigma->0) = -413.11449623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.4976869E+00 (-0.3837423E-02) number of electron 674.0000010 magnetization 25.6288140 augmentation part 200.0515730 magnetization 19.9471723 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.038721 electrons x Angstroem Tr[quadrupol] -14259.291202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.923421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48642E+00 rms(broyden)= 0.48642E+00 rms(prec ) = 0.50797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 5.9382 2.0479 1.1179 1.4003 1.4003 0.8250 0.8250 0.7465 0.5393 0.4147 0.3754 0.1110 0.3118 0.2562 0.2562 0.2002 0.2096 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72891845 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407121.70446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60511176 PAW double counting = 61747.06484613 -60124.39086831 entropy T*S EENTRO = -0.03076349 eigenvalues EBANDS = -2273.45072371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62247953 eV energy without entropy = -413.59171604 energy(sigma->0) = -413.61222504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) : 0.5390464E+00 (-0.7727662E-02) number of electron 674.0000010 magnetization 27.4448086 augmentation part 200.0636559 magnetization 20.4920890 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.048798 electrons x Angstroem Tr[quadrupol] -14259.435994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.423999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44708E+00 rms(broyden)= 0.44707E+00 rms(prec ) = 0.46430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 6.4925 2.1945 1.9236 1.5001 1.5001 0.8470 0.8470 0.7597 0.5459 0.5459 0.3729 0.3729 0.1110 0.2928 0.2629 0.2519 0.2105 0.1999 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22831459 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407131.94384839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18994634 PAW double counting = 61787.03523185 -60164.39645244 entropy T*S EENTRO = -0.02759947 eigenvalues EBANDS = -2262.72448772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08343316 eV energy without entropy = -413.05583369 energy(sigma->0) = -413.07423334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) : 0.1464421E+00 (-0.6311021E-02) number of electron 674.0000010 magnetization 29.8979375 augmentation part 200.0953905 magnetization 21.9108435 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.067773 electrons x Angstroem Tr[quadrupol] -14259.384402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -3.366575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44887E+00 rms(broyden)= 0.44887E+00 rms(prec ) = 0.46442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 6.5609 3.2315 1.7946 1.6180 1.6180 0.8596 0.8596 0.7296 0.5832 0.5832 0.3790 0.3790 0.1110 0.3261 0.2808 0.2548 0.2548 0.2101 0.1999 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28567365 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407132.25945629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41894486 PAW double counting = 61845.32094091 -60223.10851672 entropy T*S EENTRO = -0.01791911 eigenvalues EBANDS = -2261.13212041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93699104 eV energy without entropy = -412.91907193 energy(sigma->0) = -412.93101800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) : 0.1549038E+00 (-0.5939726E-02) number of electron 674.0000010 magnetization 32.0253300 augmentation part 200.1270491 magnetization 22.9873554 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.088410 electrons x Angstroem Tr[quadrupol] -14259.212758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -4.391715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46575E+00 rms(broyden)= 0.46574E+00 rms(prec ) = 0.47784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 6.3161 4.2007 1.7131 1.7131 1.6651 0.8661 0.8661 0.6977 0.5687 0.5687 0.3972 0.3972 0.1110 0.3328 0.3328 0.2566 0.2566 0.2096 0.1755 0.2003 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26043926 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407128.25583111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68566493 PAW double counting = 61900.26408209 -60278.45819223 entropy T*S EENTRO = -0.01000713 eigenvalues EBANDS = -2263.82370512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.78208724 eV energy without entropy = -412.77208011 energy(sigma->0) = -412.77875153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) : 0.2261737E+00 (-0.3561103E-02) number of electron 674.0000010 magnetization 28.2668878 augmentation part 200.1422384 magnetization 18.6367522 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.100894 electrons x Angstroem Tr[quadrupol] -14259.135674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -5.011839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52089E+00 rms(broyden)= 0.52089E+00 rms(prec ) = 0.53162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 6.9252 2.7433 1.7678 1.6546 1.6546 0.8646 0.8646 0.5033 0.7165 0.6148 0.6148 0.4061 0.4061 0.1110 0.3448 0.3180 0.2570 0.2570 0.1999 0.2095 0.2118 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64024655 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407127.65897583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01360231 PAW double counting = 61937.53996256 -60315.95525528 entropy T*S EENTRO = -0.00888858 eigenvalues EBANDS = -2263.68206735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55591355 eV energy without entropy = -412.54702497 energy(sigma->0) = -412.55295069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.6612448E+00 (-0.9089840E-02) number of electron 674.0000010 magnetization 20.7551916 augmentation part 200.1223140 magnetization 12.2847765 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.085047 electrons x Angstroem Tr[quadrupol] -14259.062723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -4.224632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45350E+00 rms(broyden)= 0.45350E+00 rms(prec ) = 0.46445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 9.7729 1.8792 1.8792 1.8963 1.6797 1.6797 0.8753 0.8753 0.8014 0.8014 0.6212 0.5094 0.1110 0.4118 0.3537 0.3537 0.2633 0.2633 0.2525 0.2104 0.1999 0.1738 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42753935 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407120.43799249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19434193 PAW double counting = 61882.72441522 -60260.94227508 entropy T*S EENTRO = -0.01285761 eigenvalues EBANDS = -2271.72579174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21715835 eV energy without entropy = -413.20430074 energy(sigma->0) = -413.21287248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14498 total energy-change (2. order) :-0.1123005E+01 (-0.5502504E-01) number of electron 674.0000010 magnetization 13.4204145 augmentation part 200.1084985 magnetization 8.4580973 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.052476 electrons x Angstroem Tr[quadrupol] -14258.342876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -2.136991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55885E+00 rms(broyden)= 0.55883E+00 rms(prec ) = 0.56831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 12.7564 2.1264 2.1264 1.9559 1.6699 1.6699 0.8801 0.8801 0.8706 0.8706 0.5408 0.5408 0.4515 0.3670 0.3670 0.1110 0.3057 0.2661 0.2500 0.2500 0.2101 0.1999 0.1739 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51531124 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407082.19273979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83715205 PAW double counting = 61791.49379434 -60169.71541956 entropy T*S EENTRO = -0.02942924 eigenvalues EBANDS = -2311.80429428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34016317 eV energy without entropy = -414.31073393 energy(sigma->0) = -414.33035343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13611 total energy-change (2. order) :-0.1030010E+01 (-0.2718852E-01) number of electron 674.0000010 magnetization 8.5096622 augmentation part 200.1205017 magnetization 6.3249344 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029010 electrons x Angstroem Tr[quadrupol] -14257.460798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.094847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51231E+00 rms(broyden)= 0.51229E+00 rms(prec ) = 0.51896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 15.1674 2.1917 2.1917 1.9450 1.6243 1.6243 0.9013 0.9013 0.8565 0.8565 0.5409 0.5317 0.5317 0.3914 0.3914 0.1110 0.3368 0.2798 0.2530 0.2562 0.2562 0.2104 0.1999 0.1737 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55751184 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407041.68659090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54203652 PAW double counting = 61725.29309474 -60103.58946511 entropy T*S EENTRO = 0.00744319 eigenvalues EBANDS = -2353.04966595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37017360 eV energy without entropy = -415.37761679 energy(sigma->0) = -415.37265466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.7059924E+00 (-0.9226638E-02) number of electron 674.0000010 magnetization 7.4955144 augmentation part 200.1446077 magnetization 6.0799140 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.009275 electrons x Angstroem Tr[quadrupol] -14256.927547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.294682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33068E+00 rms(broyden)= 0.33067E+00 rms(prec ) = 0.34227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 15.5787 2.1958 2.1958 1.9173 1.6375 1.6375 0.9080 0.9080 0.8380 0.8380 0.5409 0.5409 0.4703 0.3563 0.3563 0.1110 0.3549 0.3549 0.2983 0.2683 0.2531 0.2445 0.2101 0.1999 0.1739 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35769825 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407018.70617702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68912448 PAW double counting = 61697.47952543 -60075.87815650 entropy T*S EENTRO = 0.01441255 eigenvalues EBANDS = -2376.58805526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07616599 eV energy without entropy = -416.09057854 energy(sigma->0) = -416.08097017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.1107772E+00 (-0.1550007E-02) number of electron 674.0000010 magnetization 8.4534962 augmentation part 200.1567481 magnetization 7.1930185 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.004939 electrons x Angstroem Tr[quadrupol] -14256.725025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.142179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27743E+00 rms(broyden)= 0.27743E+00 rms(prec ) = 0.28954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 15.3549 2.2908 2.2908 1.8207 1.7270 1.7270 0.8958 0.8958 0.8287 0.8287 0.6360 0.6360 0.5767 0.5767 0.4325 0.3676 0.3676 0.1110 0.2991 0.2654 0.2525 0.2518 0.1738 0.2100 0.1999 0.2031 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51020302 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407010.79384000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52532687 PAW double counting = 61701.31830011 -60079.81298035 entropy T*S EENTRO = 0.01195197 eigenvalues EBANDS = -2384.50136687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18694317 eV energy without entropy = -416.19889514 energy(sigma->0) = -416.19092716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.6880422E-01 (-0.1309674E-02) number of electron 674.0000010 magnetization 7.5868153 augmentation part 200.1630026 magnetization 6.2297450 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.009975 electrons x Angstroem Tr[quadrupol] -14256.560959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.257411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28920E+00 rms(broyden)= 0.28919E+00 rms(prec ) = 0.29996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 17.0464 2.4344 2.4344 2.0515 2.0515 1.4843 0.9752 0.9752 0.8906 0.8906 0.8247 0.8247 0.5669 0.5256 0.5256 0.3852 0.3852 0.1110 0.3481 0.2924 0.2608 0.2528 0.2528 0.2103 0.1999 0.1921 0.1738 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39496951 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -407005.81898494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43743834 PAW double counting = 61729.69345037 -60108.35089294 entropy T*S EENTRO = 0.01386936 eigenvalues EBANDS = -2389.18105918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25574740 eV energy without entropy = -416.26961676 energy(sigma->0) = -416.26037052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12089 total energy-change (2. order) :-0.3262425E+00 (-0.4780934E-02) number of electron 674.0000010 magnetization 3.9304256 augmentation part 200.1862822 magnetization 2.7324816 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.020881 electrons x Angstroem Tr[quadrupol] -14255.725232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.414232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24918E+00 rms(broyden)= 0.24918E+00 rms(prec ) = 0.26258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 19.4818 2.2431 2.2431 2.2268 2.2268 1.3979 1.0894 1.0894 0.9128 0.9128 0.8035 0.8035 0.5866 0.5635 0.5635 0.3971 0.3971 0.1110 0.3554 0.3201 0.2835 0.2617 0.2519 0.2519 0.2102 0.1999 0.1923 0.1734 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23813886 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406976.13025489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93189318 PAW double counting = 61779.10752103 -60158.21555198 entropy T*S EENTRO = 0.01164673 eigenvalues EBANDS = -2418.08084492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58198992 eV energy without entropy = -416.59363664 energy(sigma->0) = -416.58587216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12148 total energy-change (2. order) :-0.2887332E+00 (-0.5179207E-02) number of electron 674.0000010 magnetization 1.9387342 augmentation part 200.2251290 magnetization 1.3354143 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.030751 electrons x Angstroem Tr[quadrupol] -14254.780582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -0.151295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13224E+00 rms(broyden)= 0.13224E+00 rms(prec ) = 0.15084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 21.0052 2.3403 2.3403 2.1002 2.1002 1.3930 1.2136 1.2136 0.9458 0.9458 0.7988 0.7988 0.5845 0.5845 0.5930 0.5259 0.1110 0.4253 0.3635 0.3635 0.2991 0.2669 0.2557 0.2557 0.2474 0.2102 0.1999 0.1923 0.1739 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50106056 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406941.42441296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41421139 PAW double counting = 61775.27374903 -60154.57793220 entropy T*S EENTRO = 0.00270790 eigenvalues EBANDS = -2452.61556889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87072311 eV energy without entropy = -416.87343101 energy(sigma->0) = -416.87162574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.1545830E+00 (-0.1972466E-02) number of electron 674.0000010 magnetization 1.2611510 augmentation part 200.2383583 magnetization 1.0865052 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.005793 electrons x Angstroem Tr[quadrupol] -14254.224208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.253177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15410E+00 rms(broyden)= 0.15410E+00 rms(prec ) = 0.18566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 21.2869 2.3832 2.3832 2.0753 2.0753 1.3897 1.2794 1.2794 0.9414 0.9414 0.7968 0.7968 0.6206 0.6206 0.5075 0.5075 0.4787 0.3672 0.3672 0.1110 0.3094 0.2754 0.2580 0.2580 0.2461 0.1999 0.2102 0.2203 0.1922 0.1740 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90555955 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406921.13777326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16273215 PAW double counting = 61763.18380791 -60142.42699984 entropy T*S EENTRO = 0.00028788 eigenvalues EBANDS = -2473.26838260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02530615 eV energy without entropy = -417.02559403 energy(sigma->0) = -417.02540211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.9068819E-02 (-0.7478476E-03) number of electron 674.0000010 magnetization 1.2711613 augmentation part 200.2419332 magnetization 1.2523503 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.024291 electrons x Angstroem Tr[quadrupol] -14253.877221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.496535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12344E+00 rms(broyden)= 0.12344E+00 rms(prec ) = 0.14955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 21.4145 2.4205 2.4205 2.0492 2.0492 1.4580 1.4580 1.3544 0.9125 0.9125 0.8057 0.8057 0.7252 0.6709 0.5904 0.5465 0.5465 0.3844 0.3725 0.3725 0.1110 0.3007 0.2715 0.2616 0.2518 0.2518 0.2102 0.1999 0.1923 0.1750 0.1731 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14890113 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406909.89839883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11611926 PAW double counting = 61757.84023689 -60136.95803354 entropy T*S EENTRO = -0.00016645 eigenvalues EBANDS = -2485.83849549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03437497 eV energy without entropy = -417.03420851 energy(sigma->0) = -417.03431948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.9889019E-01 (-0.5706551E-03) number of electron 674.0000010 magnetization 0.9660594 augmentation part 200.2316638 magnetization 0.9559774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.007421 electrons x Angstroem Tr[quadrupol] -14253.527252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.501513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66432E-01 rms(broyden)= 0.66428E-01 rms(prec ) = 0.67984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 22.2307 2.7338 2.7338 2.0281 2.0281 1.5990 1.5990 1.1014 0.9026 0.9026 0.9040 0.9040 0.8968 0.6389 0.6389 0.5817 0.5817 0.1110 0.3937 0.3937 0.3688 0.3418 0.3015 0.2632 0.2632 0.2507 0.2507 0.2102 0.1999 0.1923 0.1740 0.1734 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15389416 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406902.75037823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01972160 PAW double counting = 61755.76625741 -60134.69128263 entropy T*S EENTRO = -0.00035499 eigenvalues EBANDS = -2492.18658455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13326516 eV energy without entropy = -417.13291017 energy(sigma->0) = -417.13314683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.1702371E+00 (-0.8061061E-03) number of electron 674.0000010 magnetization 0.5926133 augmentation part 200.2208828 magnetization 0.6636036 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.015631 electrons x Angstroem Tr[quadrupol] -14253.009916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.056311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73406E-01 rms(broyden)= 0.73403E-01 rms(prec ) = 0.88632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 22.7967 2.8335 2.8335 2.0338 2.0338 1.6541 1.6541 0.9719 0.9719 1.0247 0.8926 0.8926 0.8811 0.6506 0.6506 0.5943 0.5943 0.4418 0.4418 0.1110 0.3682 0.3682 0.3332 0.3013 0.2633 0.2633 0.2506 0.2506 0.2102 0.1999 0.1923 0.1740 0.1733 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59606511 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406890.54149513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83058879 PAW double counting = 61757.80404130 -60136.58796713 entropy T*S EENTRO = -0.00061823 eigenvalues EBANDS = -2502.95957905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30350226 eV energy without entropy = -417.30288403 energy(sigma->0) = -417.30329619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) : 0.2715658E-01 (-0.2592526E-03) number of electron 674.0000010 magnetization 0.2139188 augmentation part 200.2231856 magnetization 0.3651059 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.010755 electrons x Angstroem Tr[quadrupol] -14252.792754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.726804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61992E-01 rms(broyden)= 0.61991E-01 rms(prec ) = 0.64362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 23.3063 3.0188 2.0394 2.0394 2.3434 1.9759 1.9759 1.0373 1.0373 1.0016 0.8594 0.8594 0.8478 0.7823 0.7823 0.6255 0.5524 0.5524 0.4505 0.1110 0.4094 0.3624 0.3624 0.3047 0.2734 0.2647 0.2532 0.2532 0.2498 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92557556 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406883.28866457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82260214 PAW double counting = 61757.54751173 -60136.33234049 entropy T*S EENTRO = -0.00032068 eigenvalues EBANDS = -2510.50617145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27634568 eV energy without entropy = -417.27602500 energy(sigma->0) = -417.27623879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.5615207E-01 (-0.2858901E-03) number of electron 674.0000010 magnetization 0.0249440 augmentation part 200.2278930 magnetization 0.2327301 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.016566 electrons x Angstroem Tr[quadrupol] -14252.488024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.070019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53653E-01 rms(broyden)= 0.53653E-01 rms(prec ) = 0.55255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 23.4458 3.2849 2.3489 2.3489 2.0444 2.0444 1.5815 1.1386 1.1386 1.0130 1.0130 0.8251 0.8251 0.7829 0.7829 0.6692 0.5595 0.5595 0.5594 0.1110 0.4210 0.3801 0.3801 0.3494 0.3045 0.2663 0.2663 0.2508 0.2508 0.2479 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58235629 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406873.88924481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74774935 PAW double counting = 61746.66305898 -60125.34147664 entropy T*S EENTRO = 0.00014779 eigenvalues EBANDS = -2519.65055079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33249775 eV energy without entropy = -417.33264554 energy(sigma->0) = -417.33254702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.2858738E-01 (-0.2551964E-03) number of electron 674.0000010 magnetization -0.3891988 augmentation part 200.2232227 magnetization -0.1677708 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.036070 electrons x Angstroem Tr[quadrupol] -14252.246945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.222258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54694E-01 rms(broyden)= 0.54692E-01 rms(prec ) = 0.65063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 23.7892 4.2992 2.4274 2.4274 2.0494 2.0494 1.5354 1.5354 1.3960 0.9743 0.9743 0.8597 0.8597 0.7926 0.7926 0.6388 0.6388 0.5542 0.5542 0.4551 0.1110 0.4061 0.3690 0.3690 0.3353 0.3027 0.2648 0.2648 0.2513 0.2513 0.2440 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43008699 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406868.45168225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73595615 PAW double counting = 61737.38162381 -60115.92038147 entropy T*S EENTRO = 0.00034456 eigenvalues EBANDS = -2524.09249499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36108513 eV energy without entropy = -417.36142969 energy(sigma->0) = -417.36119998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12280 total energy-change (2. order) :-0.5866068E-01 (-0.7983015E-03) number of electron 674.0000010 magnetization -0.3339892 augmentation part 200.2220847 magnetization -0.0913278 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.055321 electrons x Angstroem Tr[quadrupol] -14251.842011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -3.078124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46280E-01 rms(broyden)= 0.46279E-01 rms(prec ) = 0.52684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 23.9399 5.5634 2.3528 2.3528 2.0406 2.0406 1.8691 1.4500 1.4500 0.9990 0.9990 0.8471 0.8471 0.7955 0.7955 0.6940 0.6940 0.6152 0.5503 0.5503 0.4204 0.4204 0.1110 0.3643 0.3643 0.3182 0.3004 0.2646 0.2646 0.2514 0.2514 0.2439 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57416948 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406856.61410432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66101886 PAW double counting = 61736.95046325 -60115.48812563 entropy T*S EENTRO = 0.00079394 eigenvalues EBANDS = -2535.05942347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41974581 eV energy without entropy = -417.42053976 energy(sigma->0) = -417.42001046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) :-0.1053502E+00 (-0.7487297E-03) number of electron 674.0000010 magnetization -0.1278385 augmentation part 200.2289796 magnetization 0.0557158 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.067978 electrons x Angstroem Tr[quadrupol] -14251.611449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -3.376774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29266E-01 rms(broyden)= 0.29264E-01 rms(prec ) = 0.30725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 23.8767 6.6091 2.5878 2.5878 2.0362 2.0362 2.1201 1.3537 1.3537 1.0251 1.0251 0.8409 0.8409 0.8073 0.8073 0.7776 0.7776 0.6620 0.5530 0.5530 0.4396 0.4291 0.1110 0.3679 0.3679 0.3428 0.3055 0.2982 0.2644 0.2644 0.2514 0.2514 0.2436 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27547377 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406848.83619564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52354269 PAW double counting = 61747.38366815 -60126.06488064 entropy T*S EENTRO = 0.00041038 eigenvalues EBANDS = -2542.36257679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52509602 eV energy without entropy = -417.52550640 energy(sigma->0) = -417.52523281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.1126037E+00 (-0.4035056E-03) number of electron 674.0000010 magnetization 0.0348202 augmentation part 200.2323766 magnetization 0.1335803 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.080572 electrons x Angstroem Tr[quadrupol] -14251.514290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -3.761966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23726E-01 rms(broyden)= 0.23725E-01 rms(prec ) = 0.25603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 23.6804 7.3970 2.7964 2.7964 2.0372 2.0372 2.1392 1.4381 1.4381 1.0237 1.0237 0.8480 0.8480 0.8202 0.8202 0.8119 0.8119 0.6535 0.5531 0.5531 0.5065 0.4483 0.1110 0.4069 0.3678 0.3678 0.3304 0.3027 0.1999 0.2102 0.2769 0.2641 0.2641 0.2514 0.2514 0.2437 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89022722 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406845.98800321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40199281 PAW double counting = 61754.98507186 -60133.77130689 entropy T*S EENTRO = -0.00004792 eigenvalues EBANDS = -2544.71109568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63769972 eV energy without entropy = -417.63765180 energy(sigma->0) = -417.63768374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.4476760E-01 (-0.9889726E-04) number of electron 674.0000010 magnetization 0.1484126 augmentation part 200.2304569 magnetization 0.1856718 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.089842 electrons x Angstroem Tr[quadrupol] -14251.524395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -3.926723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19432E-01 rms(broyden)= 0.19431E-01 rms(prec ) = 0.20560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 23.5521 8.5295 2.9213 2.9213 2.0387 2.0387 1.9629 1.9629 1.3158 0.9948 0.9948 0.9535 0.9535 0.8382 0.8382 0.7589 0.7589 0.6838 0.6203 0.5484 0.5484 0.5065 0.1110 0.4145 0.3978 0.3669 0.3669 0.3187 0.3003 0.2653 0.2653 0.2518 0.2518 0.2508 0.2429 0.2102 0.1999 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72542404 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406846.53198881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36714030 PAW double counting = 61756.11306178 -60134.91700436 entropy T*S EENTRO = -0.00022573 eigenvalues EBANDS = -2543.99433660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68246731 eV energy without entropy = -417.68224158 energy(sigma->0) = -417.68239207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.4933787E-01 (-0.6981862E-04) number of electron 674.0000010 magnetization 0.1294045 augmentation part 200.2277937 magnetization 0.1164240 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096269 electrons x Angstroem Tr[quadrupol] -14251.540473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -3.920423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17578E-01 rms(broyden)= 0.17578E-01 rms(prec ) = 0.18921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 23.5786 9.6693 2.8481 2.8481 2.1753 2.1753 2.0386 2.0386 1.0117 1.0117 1.1063 0.9735 0.9735 0.8313 0.8313 0.9258 0.7634 0.7634 0.6537 0.6537 0.5458 0.5458 0.4571 0.4156 0.1110 0.3691 0.3691 0.3440 0.3037 0.3037 0.1999 0.2102 0.2646 0.2646 0.2512 0.2512 0.2480 0.2426 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73168910 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406847.31994195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33312097 PAW double counting = 61753.49202125 -60132.27299273 entropy T*S EENTRO = -0.00032668 eigenvalues EBANDS = -2543.25083721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73180518 eV energy without entropy = -417.73147850 energy(sigma->0) = -417.73169629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.4525786E-01 (-0.4900102E-04) number of electron 674.0000010 magnetization 0.0543237 augmentation part 200.2262722 magnetization 0.0317039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100484 electrons x Angstroem Tr[quadrupol] -14251.539153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -3.792255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11722E-01 rms(broyden)= 0.11721E-01 rms(prec ) = 0.12639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 23.6721 10.6415 2.7576 2.7576 2.3083 2.3083 2.0378 2.0378 1.2051 1.2051 1.0362 1.0362 0.9283 0.9283 0.8317 0.8317 0.8093 0.7332 0.7332 0.6277 0.5485 0.5485 0.4785 0.1110 0.4264 0.3999 0.3665 0.3665 0.3269 0.3011 0.3011 0.1999 0.2102 0.2646 0.2646 0.2513 0.2513 0.2460 0.2415 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85983258 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406847.33200110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29965898 PAW double counting = 61749.01870140 -60127.75338789 entropy T*S EENTRO = -0.00029786 eigenvalues EBANDS = -2543.42503122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77706304 eV energy without entropy = -417.77676518 energy(sigma->0) = -417.77696376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.1519565E-01 (-0.2023534E-04) number of electron 674.0000010 magnetization -0.0068469 augmentation part 200.2258669 magnetization -0.0156831 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.104825 electrons x Angstroem Tr[quadrupol] -14251.555170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction -3.330578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58026E-02 rms(broyden)= 0.58023E-02 rms(prec ) = 0.65701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 23.8143 11.1782 2.6790 2.6790 2.2999 2.2999 2.0372 2.0372 1.4140 1.0941 1.0334 1.0334 1.0100 1.0100 0.9278 0.8353 0.8353 0.7512 0.7512 0.6047 0.6047 0.5454 0.5454 0.4806 0.1110 0.4113 0.3708 0.3708 0.3563 0.3193 0.3024 0.1999 0.2102 0.2842 0.2644 0.2644 0.2513 0.2513 0.2451 0.2411 0.1923 0.1740 0.1733 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32148328 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406847.12297701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29002208 PAW double counting = 61746.47464646 -60125.17852386 entropy T*S EENTRO = -0.00020572 eigenvalues EBANDS = -2544.13216599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79225870 eV energy without entropy = -417.79205298 energy(sigma->0) = -417.79219013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8859 total energy-change (2. order) :-0.3266536E-02 (-0.6977022E-05) number of electron 674.0000010 magnetization -0.0430081 augmentation part 200.2256794 magnetization -0.0378975 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.106766 electrons x Angstroem Tr[quadrupol] -14251.567020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction -3.073691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44129E-02 rms(broyden)= 0.44127E-02 rms(prec ) = 0.50612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 23.7344 11.2160 2.0105 2.0105 2.5208 2.2778 2.2778 1.5475 1.5475 1.0951 1.0951 0.9014 0.9014 0.7177 0.7177 0.5485 0.5485 0.6021 0.6021 0.5758 0.1292 0.4196 0.3767 0.3767 0.3492 0.3364 0.3132 0.1650 0.1742 0.1733 0.1923 0.2002 0.2112 0.2992 0.2760 0.2680 0.2535 0.2515 0.2410 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57835869 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406847.06598901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28791750 PAW double counting = 61746.15370903 -60124.85186575 entropy T*S EENTRO = -0.00018248 eigenvalues EBANDS = -2544.45293529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79552523 eV energy without entropy = -417.79534275 energy(sigma->0) = -417.79546440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9022 total energy-change (2. order) :-0.1322943E-02 (-0.5775736E-05) number of electron 674.0000010 magnetization -0.0582036 augmentation part 200.2246784 magnetization -0.0436580 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.108308 electrons x Angstroem Tr[quadrupol] -14251.592975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -2.794934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43863E-02 rms(broyden)= 0.43860E-02 rms(prec ) = 0.47060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 23.8555 11.4281 2.6471 2.0055 2.0055 2.1275 2.1275 1.9086 1.6538 1.0929 1.0929 0.9385 0.9385 0.7052 0.7052 0.6851 0.6851 0.5720 0.5720 0.5794 0.5381 0.1166 0.3841 0.3841 0.3655 0.3434 0.3284 0.1650 0.1740 0.1733 0.1923 0.1999 0.2112 0.3031 0.3031 0.2674 0.2674 0.2528 0.2522 0.2450 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85710552 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406847.58892169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29340822 PAW double counting = 61744.52874868 -60123.20255415 entropy T*S EENTRO = -0.00008877 eigenvalues EBANDS = -2544.24000806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79684818 eV energy without entropy = -417.79675940 energy(sigma->0) = -417.79681858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7313 total energy-change (2. order) :-0.7091600E-03 (-0.2012247E-05) number of electron 674.0000010 magnetization -0.0496122 augmentation part 200.2245840 magnetization -0.0315960 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.110018 electrons x Angstroem Tr[quadrupol] -14251.619167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -2.510797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33329E-02 rms(broyden)= 0.33328E-02 rms(prec ) = 0.35639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 23.8666 11.5504 2.6360 1.9719 1.9719 2.1399 2.1399 1.9195 1.4693 1.2131 0.9799 0.9799 1.0566 1.0566 0.7156 0.7156 0.5753 0.5753 0.6205 0.5727 0.5727 0.4522 0.1159 0.3986 0.3673 0.3673 0.3380 0.3271 0.3071 0.2993 0.1650 0.1740 0.1733 0.1923 0.2000 0.2113 0.2680 0.2625 0.2536 0.2516 0.2448 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14123176 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406848.03867255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29412042 PAW double counting = 61745.15071418 -60123.82892990 entropy T*S EENTRO = -0.00010321 eigenvalues EBANDS = -2544.07138010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79755734 eV energy without entropy = -417.79745412 energy(sigma->0) = -417.79752293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6864 total energy-change (2. order) :-0.3907180E-03 (-0.1123207E-05) number of electron 674.0000010 magnetization -0.0327316 augmentation part 200.2244968 magnetization -0.0171703 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.111337 electrons x Angstroem Tr[quadrupol] -14251.646690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -2.208712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23074E-02 rms(broyden)= 0.23072E-02 rms(prec ) = 0.24068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 23.8291 11.6592 2.5939 2.5939 1.9667 1.9667 2.1633 1.7544 1.6217 1.6217 1.0856 1.0856 0.9457 0.9457 0.7196 0.7196 0.6651 0.5686 0.5686 0.5810 0.5810 0.5708 0.1151 0.4016 0.3735 0.3735 0.3445 0.3321 0.1650 0.1740 0.1733 0.1923 0.2000 0.2113 0.3122 0.3001 0.2872 0.2679 0.2598 0.2537 0.2517 0.2449 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44330862 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406848.52284650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29545482 PAW double counting = 61745.46209760 -60124.14215729 entropy T*S EENTRO = -0.00010917 eigenvalues EBANDS = -2543.88915822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79794805 eV energy without entropy = -417.79783888 energy(sigma->0) = -417.79791166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.3445015E-03 (-0.8125176E-06) number of electron 674.0000010 magnetization -0.0181634 augmentation part 200.2242660 magnetization -0.0069232 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.112633 electrons x Angstroem Tr[quadrupol] -14251.691019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -1.562314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15317E-02 rms(broyden)= 0.15315E-02 rms(prec ) = 0.16141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 23.7831 11.7116 2.6523 2.6523 1.9809 1.9809 2.2611 1.7321 1.7321 1.7468 1.0979 1.0979 0.9169 0.9169 0.7677 0.7116 0.7116 0.5675 0.5675 0.5886 0.5886 0.5904 0.4626 0.1142 0.3851 0.3734 0.3734 0.3378 0.3310 0.1650 0.1740 0.1733 0.1923 0.1999 0.2114 0.3074 0.3007 0.2728 0.2681 0.2406 0.2447 0.2515 0.2538 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08969812 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406849.00171484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29691260 PAW double counting = 61745.64619465 -60124.32592638 entropy T*S EENTRO = -0.00011384 eigenvalues EBANDS = -2544.05880495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79829256 eV energy without entropy = -417.79817872 energy(sigma->0) = -417.79825461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6457 total energy-change (2. order) :-0.1675232E-03 (-0.4284661E-06) number of electron 674.0000010 magnetization -0.0093938 augmentation part 200.2240564 magnetization -0.0021502 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.113350 electrons x Angstroem Tr[quadrupol] -14251.853353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 1.471474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91665E-03 rms(broyden)= 0.91637E-03 rms(prec ) = 0.97853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 19.6733 11.2921 2.1616 2.1616 2.6806 2.4410 2.0663 1.5353 1.5353 1.0951 1.0951 0.7219 0.7219 0.6937 0.6937 0.6433 0.5121 0.5121 0.5652 0.5652 0.1132 0.4049 0.3945 0.3822 0.3475 0.1649 0.1735 0.1735 0.1922 0.2104 0.3230 0.3060 0.3016 0.2715 0.2641 0.2565 0.2547 0.2402 0.2469 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12348113 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406849.28202151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29791966 PAW double counting = 61745.62469118 -60124.30327000 entropy T*S EENTRO = -0.00011647 eigenvalues EBANDS = -2546.81460615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79846008 eV energy without entropy = -417.79834361 energy(sigma->0) = -417.79842126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6022 total energy-change (2. order) :-0.2694526E-04 (-0.2429656E-06) number of electron 674.0000010 magnetization -0.0097603 augmentation part 200.2239921 magnetization -0.0052971 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.113596 electrons x Angstroem Tr[quadrupol] -14251.910190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 2.491449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63581E-03 rms(broyden)= 0.63541E-03 rms(prec ) = 0.69779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 19.6818 11.3524 2.1579 2.1579 2.7215 2.6469 1.9951 1.5517 1.5517 1.5839 0.9177 0.7172 0.7172 0.7991 0.6582 0.6582 0.6409 0.6409 0.5220 0.5220 0.4586 0.1133 0.4142 0.3890 0.3727 0.1649 0.1735 0.1735 0.1922 0.3374 0.2102 0.3154 0.3019 0.3001 0.2699 0.2633 0.2567 0.2542 0.2398 0.2446 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14345506 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406849.52478594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29871442 PAW double counting = 61745.56175178 -60124.24023556 entropy T*S EENTRO = -0.00012494 eigenvalues EBANDS = -2547.59272392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79848702 eV energy without entropy = -417.79836209 energy(sigma->0) = -417.79844538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5018 total energy-change (2. order) :-0.3645305E-03 (-0.2279260E-06) number of electron 674.0000010 magnetization -0.0068649 augmentation part 200.2240153 magnetization -0.0029500 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.114080 electrons x Angstroem Tr[quadrupol] -14251.913065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction 2.502070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60875E-03 rms(broyden)= 0.60837E-03 rms(prec ) = 0.68280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 19.7006 11.4120 2.1209 2.1209 2.9214 2.6660 2.0903 1.7143 1.5971 1.5971 0.9927 0.9927 0.7301 0.7301 0.7135 0.7135 0.5240 0.5240 0.6360 0.5724 0.5724 0.1131 0.4179 0.4103 0.3846 0.3719 0.1649 0.1735 0.1735 0.1922 0.2097 0.3331 0.3128 0.3012 0.2986 0.2701 0.2637 0.2550 0.2550 0.2398 0.2446 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15407229 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406849.74151525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29896321 PAW double counting = 61745.47883524 -60124.15688860 entropy T*S EENTRO = -0.00011993 eigenvalues EBANDS = -2547.38766060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79885155 eV energy without entropy = -417.79873163 energy(sigma->0) = -417.79881158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.2476659E-03 (-0.1945940E-06) number of electron 674.0000010 magnetization -0.0038846 augmentation part 200.2239630 magnetization -0.0010585 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.114857 electrons x Angstroem Tr[quadrupol] -14251.914813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction 2.519119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52100E-03 rms(broyden)= 0.52054E-03 rms(prec ) = 0.62508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 19.9622 11.4764 3.2980 2.1463 2.1463 2.6042 2.1281 1.9186 1.5707 1.5707 1.1322 1.1322 0.7287 0.7287 0.7132 0.7132 0.6355 0.6000 0.6000 0.5202 0.5202 0.4862 0.1086 0.4146 0.4103 0.3852 0.3714 0.1648 0.1734 0.1734 0.1922 0.2087 0.3332 0.3131 0.3016 0.2987 0.2700 0.2637 0.2571 0.2535 0.2399 0.2446 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17111599 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406849.90203602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29924398 PAW double counting = 61745.47481669 -60124.15298608 entropy T*S EENTRO = -0.00011749 eigenvalues EBANDS = -2547.24459836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79909922 eV energy without entropy = -417.79898173 energy(sigma->0) = -417.79906006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6021 total energy-change (2. order) :-0.1258910E-03 (-0.3159177E-06) number of electron 674.0000010 magnetization -0.0029495 augmentation part 200.2238742 magnetization -0.0010872 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.117982 electrons x Angstroem Tr[quadrupol] -14251.630912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -3.044563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24745E-02 rms(broyden)= 0.24744E-02 rms(prec ) = 0.36472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 19.9186 11.4964 3.4451 2.1586 2.1586 2.6050 2.1323 2.1323 1.6253 1.6253 1.1192 1.1192 0.7239 0.7239 0.7254 0.7254 0.6844 0.6218 0.6218 0.5342 0.5342 0.0345 0.5505 0.4411 0.4116 0.3905 0.3723 0.1648 0.1735 0.1735 0.1923 0.2098 0.3360 0.3152 0.3152 0.3051 0.2969 0.2703 0.2642 0.2578 0.2533 0.2399 0.2446 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60741296 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406850.04068001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29958923 PAW double counting = 61745.46185401 -60124.14053922 entropy T*S EENTRO = -0.00012880 eigenvalues EBANDS = -2541.54219536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79922511 eV energy without entropy = -417.79909631 energy(sigma->0) = -417.79918218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4305 total energy-change (2. order) :-0.1614576E-04 (-0.1265407E-06) number of electron 674.0000010 magnetization -0.0031820 augmentation part 200.2238346 magnetization -0.0015233 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.119932 electrons x Angstroem Tr[quadrupol] -14251.486284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -5.957564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38031E-02 rms(broyden)= 0.38030E-02 rms(prec ) = 0.56208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 12.2747 3.9562 3.9562 2.9592 2.4993 1.8952 1.8952 1.9453 1.5984 1.0957 0.9286 0.9286 0.6771 0.6771 0.0077 0.7143 0.6735 0.5687 0.5687 0.5810 0.5810 0.5557 0.4167 0.4075 0.3735 0.1647 0.1766 0.1736 0.1924 0.3387 0.3140 0.3031 0.2985 0.2814 0.2703 0.2586 0.2504 0.2392 0.2450 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69439807 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406850.05741249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29965973 PAW double counting = 61745.47344614 -60124.15218871 entropy T*S EENTRO = -0.00013265 eigenvalues EBANDS = -2538.61247342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79924126 eV energy without entropy = -417.79910860 energy(sigma->0) = -417.79919704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5812 total energy-change (2. order) :-0.6889815E-04 (-0.2643460E-06) number of electron 674.0000010 magnetization -0.0032098 augmentation part 200.2237751 magnetization -0.0015501 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.121447 electrons x Angstroem Tr[quadrupol] -14251.411202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000431 eV added-field ion interaction -7.482226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57749E-02 rms(broyden)= 0.57748E-02 rms(prec ) = 0.85317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 12.2892 3.9584 3.9584 2.7730 2.7730 2.0394 1.7994 1.7994 1.5302 1.0907 1.0078 1.0078 0.7165 0.7165 0.8201 0.0057 0.6837 0.5524 0.5524 0.5931 0.5931 0.5551 0.4316 0.4165 0.3809 0.3809 0.1646 0.1766 0.1736 0.1924 0.3399 0.3155 0.3011 0.3011 0.2952 0.2702 0.2597 0.2504 0.2392 0.2451 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.16972609 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406850.09779170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29966634 PAW double counting = 61745.45776707 -60124.13659251 entropy T*S EENTRO = -0.00014081 eigenvalues EBANDS = -2537.04740670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79931016 eV energy without entropy = -417.79916935 energy(sigma->0) = -417.79926322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2668 total energy-change (2. order) :-0.1393455E-05 (-0.1060451E-07) number of electron 674.0000010 magnetization -0.0032098 augmentation part 200.2237751 magnetization -0.0015501 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.118750 electrons x Angstroem Tr[quadrupol] -14251.665348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -2.355778 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29619305 Ewald energy TEWEN = 356944.60482876 -Hartree energ DENC = -406850.11257605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29965248 PAW double counting = 61745.48775121 -60124.16675101 entropy T*S EENTRO = -0.00013522 eigenvalues EBANDS = -2542.15890808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79931155 eV energy without entropy = -417.79917633 energy(sigma->0) = -417.79926648 -------------------------------------------------------------------------------------------------------- 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 -73.8392 2 -73.8407 3 -73.8395 4 -73.8413 5 -73.8277 6 -73.8142 7 -73.8247 8 -73.8306 9 -73.8461 10 -73.8337 11 -73.8489 12 -73.8170 13 -73.8402 14 -73.8441 15 -73.8492 16 -73.8372 17 -74.3694 18 -74.3711 19 -74.3539 20 -74.3446 21 -74.3721 22 -74.3665 23 -74.3521 24 -74.3676 25 -74.3363 26 -74.3619 27 -74.3620 28 -74.3653 29 -74.3731 30 -74.3708 31 -74.3672 32 -74.3306 33 -74.3707 34 -74.3607 35 -74.3753 36 -74.3773 37 -74.3718 38 -74.3677 39 -74.3679 40 -74.3749 41 -74.3477 42 -74.3585 43 -74.3570 44 -74.3466 45 -74.3437 46 -74.3634 47 -74.3947 48 -74.3623 49 -73.8592 50 -73.8721 51 -73.8683 52 -73.8832 53 -74.2473 54 -73.8415 55 -73.8594 56 -73.8762 57 -73.8811 58 -73.8633 59 -73.8688 60 -73.8651 61 -73.8789 62 -73.8380 63 -73.8363 64 -73.8806 65 -39.7784 66 -40.2815 67 -39.6465 68 -40.9124 69 -76.9121 70 -77.3002 71 -76.9309 72 -76.0652 73 -95.0893 E-fermi : -0.1966 XC(G=0): -5.1062 alpha+bet : -5.3873 Fermi energy: -0.1966276861 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6797 1.00000 2 -21.7025 1.00000 3 -21.1061 1.00000 4 -20.7672 1.00000 5 -12.5558 1.00000 6 -9.7974 1.00000 7 -9.7518 1.00000 8 -9.5290 1.00000 9 -8.4488 1.00000 10 -7.9816 1.00000 11 -7.9597 1.00000 12 -7.9587 1.00000 13 -7.9545 1.00000 14 -7.9494 1.00000 15 -7.9450 1.00000 16 -7.7342 1.00000 17 -7.3257 1.00000 18 -7.2675 1.00000 19 -7.2384 1.00000 20 -7.0447 1.00000 21 -7.0248 1.00000 22 -7.0219 1.00000 23 -6.9740 1.00000 24 -6.8846 1.00000 25 -6.8822 1.00000 26 -6.8801 1.00000 27 -6.8702 1.00000 28 -6.8644 1.00000 29 -6.8636 1.00000 30 -6.8579 1.00000 31 -6.8543 1.00000 32 -6.6609 1.00000 33 -6.4208 1.00000 34 -6.4162 1.00000 35 -6.4042 1.00000 36 -6.1327 1.00000 37 -6.1291 1.00000 38 -6.1220 1.00000 39 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142 -3.8841 1.00000 143 -3.8808 1.00000 144 -3.8751 1.00000 145 -3.8699 1.00000 146 -3.8601 1.00000 147 -3.8563 1.00000 148 -3.8444 1.00000 149 -3.7788 1.00000 150 -3.7468 1.00000 151 -3.7458 1.00000 152 -3.6559 1.00000 153 -3.6550 1.00000 154 -3.6511 1.00000 155 -3.6469 1.00000 156 -3.6408 1.00000 157 -3.6238 1.00000 158 -3.5550 1.00000 159 -3.5455 1.00000 160 -3.5424 1.00000 161 -3.4155 1.00000 162 -3.4051 1.00000 163 -3.3975 1.00000 164 -3.3938 1.00000 165 -3.3889 1.00000 166 -3.3875 1.00000 167 -3.3258 1.00000 168 -3.3058 1.00000 169 -3.3041 1.00000 170 -3.3013 1.00000 171 -3.2886 1.00000 172 -3.2855 1.00000 173 -3.2775 1.00000 174 -3.2738 1.00000 175 -3.2290 1.00000 176 -3.2265 1.00000 177 -3.2218 1.00000 178 -3.2096 1.00000 179 -3.2025 1.00000 180 -3.2004 1.00000 181 -3.1975 1.00000 182 -3.1941 1.00000 183 -3.1934 1.00000 184 -3.1914 1.00000 185 -3.1877 1.00000 186 -3.1872 1.00000 187 -3.1849 1.00000 188 -3.1834 1.00000 189 -3.1809 1.00000 190 -3.1784 1.00000 191 -3.1731 1.00000 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242 -2.1939 1.00000 243 -2.1377 1.00000 244 -2.1316 1.00000 245 -2.1301 1.00000 246 -2.1256 1.00000 247 -2.0684 1.00000 248 -2.0358 1.00000 249 -1.8535 1.00000 250 -1.8500 1.00000 251 -1.8477 1.00000 252 -1.8212 1.00000 253 -1.8196 1.00000 254 -1.8176 1.00000 255 -1.7880 1.00000 256 -1.7796 1.00000 257 -1.7692 1.00000 258 -1.7592 1.00000 259 -1.7534 1.00000 260 -1.7456 1.00000 261 -1.7424 1.00000 262 -1.7388 1.00000 263 -1.7182 1.00000 264 -1.7121 1.00000 265 -1.7099 1.00000 266 -1.7068 1.00000 267 -1.7044 1.00000 268 -1.7015 1.00000 269 -1.5541 1.00000 270 -1.5486 1.00000 271 -1.5463 1.00000 272 -1.5325 1.00000 273 -1.5196 1.00000 274 -1.5161 1.00000 275 -1.4916 1.00000 276 -1.4793 1.00000 277 -1.4747 1.00000 278 -1.4665 1.00000 279 -1.4513 1.00000 280 -1.4387 1.00000 281 -1.4239 1.00000 282 -1.4227 1.00000 283 -1.4173 1.00000 284 -1.4106 1.00000 285 -1.4041 1.00000 286 -1.3889 1.00000 287 -1.3763 1.00000 288 -1.2709 1.00000 289 -1.2697 1.00000 290 -1.2563 1.00000 291 -1.2515 1.00000 292 -1.2477 1.00000 293 -1.2438 1.00000 294 -1.2302 1.00000 295 -1.1530 1.00000 296 -1.1518 1.00000 297 -1.1397 1.00000 298 -0.9823 1.00000 299 -0.9480 1.00000 300 -0.9297 1.00000 301 -0.7631 1.00000 302 -0.7577 1.00000 303 -0.7340 1.00000 304 -0.7304 1.00000 305 -0.7291 1.00000 306 -0.7229 1.00000 307 -0.6756 1.00000 308 -0.6696 1.00000 309 -0.6121 1.00000 310 -0.5584 1.00000 311 -0.5404 1.00000 312 -0.5363 1.00000 313 -0.5337 1.00000 314 -0.5203 1.00000 315 -0.4631 1.00000 316 -0.4186 1.00000 317 -0.4140 1.00000 318 -0.3551 1.00004 319 -0.3381 1.00024 320 -0.3328 1.00040 321 -0.3275 1.00068 322 -0.2355 0.98397 323 -0.2146 0.78304 324 -0.1813 0.25298 325 -0.1771 0.19629 326 -0.1685 0.09762 327 -0.1605 0.03231 328 -0.1597 0.02742 329 -0.1585 0.02026 330 -0.1546 0.00039 331 -0.1522 -0.00932 332 -0.1463 -0.02580 333 -0.1435 -0.03048 334 -0.1410 -0.03320 335 -0.1206 -0.02669 336 -0.0970 -0.00820 337 -0.0946 -0.00698 338 -0.0900 -0.00509 339 0.0424 -0.00000 340 0.0438 -0.00000 341 0.0695 -0.00000 342 0.0747 -0.00000 343 0.0787 -0.00000 344 0.0818 -0.00000 345 0.0831 -0.00000 346 0.0887 -0.00000 347 0.0962 -0.00000 348 0.0969 -0.00000 349 0.1031 -0.00000 350 0.1063 -0.00000 351 0.1101 -0.00000 352 0.1120 -0.00000 353 0.2528 -0.00000 354 0.3661 -0.00000 355 0.3668 -0.00000 356 0.3850 -0.00000 357 0.4210 -0.00000 358 0.4220 -0.00000 359 0.4225 -0.00000 360 0.5483 -0.00000 361 0.7309 -0.00000 362 0.7636 -0.00000 363 0.8178 -0.00000 364 1.8649 0.00000 365 1.8678 0.00000 366 1.8702 0.00000 367 1.8715 0.00000 368 1.8727 0.00000 369 1.8738 0.00000 370 2.0901 0.00000 371 2.1026 0.00000 372 2.1637 0.00000 373 2.1804 0.00000 374 2.1858 0.00000 375 2.1956 0.00000 376 2.2083 0.00000 377 2.2156 0.00000 378 2.3255 0.00000 379 2.3868 0.00000 380 2.3929 0.00000 381 2.4010 0.00000 382 2.4065 0.00000 383 2.4100 0.00000 384 2.4700 0.00000 385 2.5324 0.00000 386 2.5399 0.00000 387 2.5770 0.00000 388 2.8725 0.00000 389 2.8791 0.00000 390 2.8852 0.00000 391 3.3958 0.00000 392 3.4811 0.00000 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.83449 E6 (eV) : -20.0152 E8 (eV) : -17.8193 % 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 392382.09903392206.54919************ -221.38974 -155.67624 129.22941 Hartree402694.90151402520.18284************ -189.59305 -137.86274 95.67655 E(xc) -2991.73839 -2991.54506 -3009.94052 -0.10815 -0.15495 0.07824 Local ************************813850.41729 410.33131 297.63679 -220.01306 n-local 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-.175E+02 0.862E-03 0.132E-04 0.541E-01 ----------------------------------------------------------------------------------------------- -.386E+02 -.184E+02 0.385E+02 -.171E-12 -.107E-12 0.227E-11 0.386E+02 0.184E+02 -.259E+02 0.265E-02 -.242E-02 -.126E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96029 6.34603 0.04917 -0.001522 0.001251 0.018465 9.57570 8.74831 0.04868 -0.000351 0.004310 0.011336 8.19049 6.34680 0.05660 -0.002559 0.003971 0.040343 6.80385 8.74781 0.05675 -0.003733 -0.002665 0.044884 12.34523 3.94540 0.04909 -0.000843 0.002498 0.007624 10.96109 1.54762 0.04835 0.000804 -0.000949 0.025553 9.57687 3.94592 0.05070 -0.004047 0.005407 0.028709 2.64484 1.54679 0.04508 0.003052 0.002489 0.002543 15.11894 8.74799 0.05723 0.007244 -0.000693 0.047476 13.73118 6.34706 0.05362 0.003664 0.007879 0.019463 12.34548 8.74732 0.05339 0.001207 0.004740 0.023080 5.41822 6.34672 0.05366 0.002654 0.002987 0.051044 8.19041 1.54646 0.05026 -0.002005 0.003427 0.026181 6.80469 3.94611 0.05764 0.002428 0.006800 0.038799 5.41702 1.54546 0.05399 0.003759 0.001882 0.018736 4.03112 3.94472 0.05403 0.007168 0.005627 0.015568 12.34633 7.14488 2.35049 -0.003208 -0.003336 -0.055378 10.95979 4.74314 2.35114 -0.014645 -0.002934 -0.040601 9.57274 7.14843 2.35007 -0.001041 -0.004042 -0.044320 13.73539 4.74517 2.34709 -0.023330 -0.004658 -0.076443 10.95982 9.54487 2.35328 -0.001329 -0.008280 -0.047745 4.03379 2.34454 2.35091 -0.015988 -0.012812 -0.072904 8.19006 9.54591 2.34567 -0.001478 -0.013144 -0.035961 12.34725 2.34192 2.34741 -0.024757 -0.017554 -0.063027 8.18260 4.74830 2.36013 0.019811 0.000615 -0.038963 6.79742 7.14035 2.36620 0.007616 0.015277 -0.009281 5.41677 4.74621 2.36159 0.006976 -0.001941 -0.066401 15.12254 7.14120 2.36097 -0.003856 0.014623 -0.030850 9.57414 2.34398 2.35124 0.011287 -0.016691 -0.049012 13.73075 9.54287 2.35155 0.001995 0.002974 -0.037817 6.79983 2.34486 2.35396 0.021028 -0.014403 -0.055900 16.50454 9.53461 2.36040 0.001124 -0.004353 -0.024421 5.42081 3.13759 4.61122 0.006058 -0.025822 -0.059796 4.02684 5.53639 4.60873 -0.001607 -0.014855 -0.008303 2.63747 3.13664 4.59603 -0.045657 -0.023171 -0.075112 12.34059 5.53312 4.59900 -0.020316 -0.009134 -0.049113 6.80608 0.74089 4.60674 0.005947 -0.002701 -0.020081 10.95758 7.93511 4.60570 0.003537 -0.002194 -0.027545 4.02799 0.73810 4.60377 -0.005554 -0.002920 -0.025645 13.73021 7.94241 4.60657 -0.008148 0.003204 -0.024537 9.57158 5.53304 4.61041 -0.018034 0.010693 -0.013330 8.19273 3.14160 4.60987 0.010910 -0.005191 -0.034011 6.79549 5.54263 4.63569 0.002857 -0.034257 -0.002801 10.95549 3.13792 4.61328 -0.007149 -0.018489 -0.031347 8.18859 7.93934 4.60930 -0.001060 -0.008750 -0.003261 1.25393 0.73718 4.60195 -0.012176 -0.028942 -0.014766 5.41704 7.91692 4.64994 -0.013540 0.012516 0.003953 9.57589 0.73975 4.60275 0.013853 -0.020170 -0.016500 6.81244 3.90503 6.90448 0.002343 -0.041784 0.041233 5.41559 1.52239 6.90068 -0.006750 -0.043161 0.038922 4.01026 3.89390 6.86696 -0.037970 -0.026418 0.003774 8.18502 1.52867 6.91185 0.013133 -0.015671 0.044275 5.39635 6.30212 6.94187 0.042945 0.015638 -0.054021 15.10526 8.74659 6.89660 -0.013227 -0.007480 0.065086 13.69940 6.33317 6.87464 -0.024227 -0.014842 0.014454 12.33791 8.73467 6.89904 -0.007102 -0.000472 0.035887 2.64086 1.52516 6.89933 -0.026676 -0.034959 0.029721 12.33623 3.92576 6.90180 -0.018336 -0.005866 0.040334 10.95671 1.53072 6.90309 -0.002525 -0.006534 0.051311 9.57242 3.92573 6.93124 -0.012605 -0.016734 0.102018 9.57056 8.72756 6.89898 -0.010711 -0.012063 0.040762 8.19871 6.32466 6.91809 0.000880 0.041896 -0.090603 6.80893 8.73835 6.90298 0.000701 -0.011111 0.064168 10.95385 6.32720 6.90258 -0.027341 0.002020 0.043712 8.79335 3.22226 9.21825 -0.050035 -0.029189 1.006134 8.33242 5.61108 9.07302 0.054236 0.104389 -1.021284 5.61618 5.12586 9.42436 -0.079494 0.231469 0.070183 5.40905 6.70379 9.49200 0.176511 0.356755 0.379274 8.37835 5.75702 10.04772 -0.320999 -0.398367 1.096155 5.05981 5.90322 9.07591 0.017715 -0.221287 0.017571 8.78606 3.26353 10.25670 0.597982 -0.148790 -1.202999 6.50310 4.06295 10.31463 -1.054134 0.291276 -0.580661 7.83266 4.41051 10.81965 0.878639 0.183167 0.496009 ----------------------------------------------------------------------------------- total drift: 0.000518 -0.000305 0.037171 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6338063117 eV energy without entropy= -455.6336710945 energy(sigma->0) = -455.63376124 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.789 2 0.375 0.213 7.201 7.789 3 0.374 0.213 7.201 7.789 4 0.375 0.213 7.201 7.789 5 0.374 0.213 7.203 7.791 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.203 7.790 8 0.374 0.213 7.203 7.790 9 0.375 0.213 7.201 7.789 10 0.374 0.213 7.202 7.790 11 0.375 0.214 7.201 7.789 12 0.376 0.212 7.202 7.789 13 0.375 0.213 7.202 7.789 14 0.375 0.213 7.201 7.789 15 0.375 0.214 7.201 7.789 16 0.375 0.213 7.202 7.790 17 0.365 0.273 7.196 7.834 18 0.365 0.272 7.195 7.832 19 0.365 0.272 7.197 7.834 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.196 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.835 24 0.365 0.272 7.195 7.833 25 0.364 0.271 7.200 7.835 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.194 7.831 30 0.366 0.273 7.196 7.834 31 0.365 0.273 7.196 7.835 32 0.364 0.271 7.200 7.835 33 0.366 0.275 7.199 7.840 34 0.366 0.275 7.201 7.842 35 0.366 0.275 7.199 7.840 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.199 7.837 39 0.365 0.273 7.199 7.837 40 0.366 0.274 7.198 7.839 41 0.365 0.272 7.201 7.838 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.201 7.840 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.199 7.837 47 0.366 0.275 7.192 7.834 48 0.366 0.273 7.199 7.838 49 0.374 0.217 7.217 7.807 50 0.376 0.216 7.204 7.796 51 0.376 0.215 7.217 7.808 52 0.377 0.219 7.203 7.799 53 0.358 0.246 7.166 7.771 54 0.375 0.214 7.211 7.800 55 0.374 0.213 7.213 7.801 56 0.377 0.216 7.202 7.795 57 0.376 0.217 7.202 7.795 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.203 7.795 60 0.379 0.221 7.208 7.809 61 0.376 0.216 7.202 7.794 62 0.379 0.220 7.220 7.819 63 0.374 0.213 7.210 7.797 64 0.376 0.217 7.202 7.795 65 1.075 0.570 0.296 1.941 66 1.162 0.681 0.349 2.193 67 1.107 0.690 0.327 2.124 68 1.182 0.637 0.359 2.179 69 0.151 0.632 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.632 0.000 0.784 73 0.516 0.677 0.103 1.297 -------------------------------------------------- tot 29.33 21.43 462.28 513.04 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 -0.000 66 0.000 0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5204.120 User time (sec): 4141.064 System time (sec): 1063.055 Elapsed time (sec): 5216.435 Maximum memory used (kb): 220692. Average memory used (kb): N/A Minor page faults: 355502 Major page faults: 5 Voluntary context switches: 3187