vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 12:14:48 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.80 9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 25 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 27 2.77 29 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.159- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.77 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.77 45 2.78 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77 47 2.78 57 2.80 59 2.81 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80 54 2.81 63 2.81 34 2.81 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.81 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82 42 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 1.01 60 2.53 66 0.459 0.587 0.311- 69 1.03 62 2.24 67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77 68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62 69 0.455 0.596 0.347- 66 1.03 70 0.149 0.616 0.313- 68 0.97 67 1.02 71 0.626 0.340 0.353- 65 1.01 72 0.371 0.428 0.355- 67 1.60 73 0.479 0.457 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658119980 0.660982620 0.001700200 0.408137970 0.911210970 0.001660080 0.408225770 0.661110230 0.002054940 0.158161450 0.911085320 0.002075000 0.908045720 0.410970910 0.001652820 0.908113350 0.161202080 0.001700160 0.658290270 0.411060550 0.001794160 0.158045870 0.161165210 0.001491370 0.908230230 0.911130170 0.002102840 0.908004660 0.661171070 0.001862150 0.658019740 0.911116580 0.001867710 0.158244050 0.661089460 0.001993900 0.658220370 0.161130530 0.001768040 0.408298180 0.411096000 0.002076240 0.408176910 0.161007620 0.001873780 0.158240900 0.410931260 0.001853070 0.741552150 0.744123090 0.080712280 0.741462980 0.493968690 0.080781700 0.491221760 0.744499900 0.080751220 0.991643610 0.494181440 0.080517040 0.491553770 0.994035900 0.080842430 0.241705040 0.244061450 0.080660860 0.241703230 0.994123770 0.080603290 0.991641760 0.243710850 0.080574900 0.490968300 0.494556420 0.081122110 0.241292830 0.743812310 0.081454840 0.241510190 0.494305360 0.081072440 0.992077670 0.743884450 0.081188370 0.741716040 0.243957780 0.080765880 0.741557880 0.993923620 0.080820500 0.491509990 0.244087000 0.080838470 0.992236110 0.992957620 0.081186190 0.325771050 0.326487690 0.158503300 0.074972910 0.576414240 0.158566470 0.074275780 0.326426630 0.157925220 0.824826050 0.576185980 0.158133140 0.575417890 0.077152270 0.158502570 0.575194160 0.826438440 0.158438950 0.324874140 0.076854410 0.158375810 0.824762340 0.827247130 0.158489470 0.575068590 0.576350060 0.158655620 0.575587930 0.327120350 0.158574860 0.324520300 0.576886460 0.159535600 0.824754030 0.326645500 0.158711770 0.325193270 0.826856270 0.158646060 0.074809130 0.076463560 0.158361760 0.076220180 0.824616420 0.160113780 0.825447850 0.076842920 0.158397680 0.411385550 0.406190700 0.237759230 0.409378090 0.158135960 0.237641170 0.158787670 0.405176910 0.236280510 0.658914330 0.159028650 0.238025130 0.158941740 0.656375780 0.238836210 0.906934340 0.910856480 0.237617920 0.905716130 0.659441870 0.236628150 0.657963150 0.909705940 0.237576660 0.158738110 0.158480770 0.237558910 0.908113990 0.408811870 0.237682490 0.908549020 0.159382700 0.237779830 0.659020430 0.408827490 0.238791480 0.408739220 0.908871640 0.237588830 0.410121070 0.658858950 0.238057220 0.159170590 0.909991110 0.237833010 0.658294530 0.658997920 0.237725250 0.624782630 0.334724050 0.317816310 0.458538190 0.586784000 0.311407230 0.239001570 0.534809300 0.324947590 0.138124490 0.699293650 0.327799300 0.454918310 0.596063710 0.346573150 0.148623810 0.616282210 0.312612780 0.626266630 0.339810620 0.352532540 0.370801760 0.427544480 0.354656780 0.478714530 0.457234070 0.372702660 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) 0.65811998 0.66098262 0.00170020 0.40813797 0.91121097 0.00166008 0.40822577 0.66111023 0.00205494 0.15816145 0.91108532 0.00207500 0.90804572 0.41097091 0.00165282 0.90811335 0.16120208 0.00170016 0.65829027 0.41106055 0.00179416 0.15804587 0.16116521 0.00149137 0.90823023 0.91113017 0.00210284 0.90800466 0.66117107 0.00186215 0.65801974 0.91111658 0.00186771 0.15824405 0.66108946 0.00199390 0.65822037 0.16113053 0.00176804 0.40829818 0.41109600 0.00207624 0.40817691 0.16100762 0.00187378 0.15824090 0.41093126 0.00185307 0.74155215 0.74412309 0.08071228 0.74146298 0.49396869 0.08078170 0.49122176 0.74449990 0.08075122 0.99164361 0.49418144 0.08051704 0.49155377 0.99403590 0.08084243 0.24170504 0.24406145 0.08066086 0.24170323 0.99412377 0.08060329 0.99164176 0.24371085 0.08057490 0.49096830 0.49455642 0.08112211 0.24129283 0.74381231 0.08145484 0.24151019 0.49430536 0.08107244 0.99207767 0.74388445 0.08118837 0.74171604 0.24395778 0.08076588 0.74155788 0.99392362 0.08082050 0.49150999 0.24408700 0.08083847 0.99223611 0.99295762 0.08118619 0.32577105 0.32648769 0.15850330 0.07497291 0.57641424 0.15856647 0.07427578 0.32642663 0.15792522 0.82482605 0.57618598 0.15813314 0.57541789 0.07715227 0.15850257 0.57519416 0.82643844 0.15843895 0.32487414 0.07685441 0.15837581 0.82476234 0.82724713 0.15848947 0.57506859 0.57635006 0.15865562 0.57558793 0.32712035 0.15857486 0.32452030 0.57688646 0.15953560 0.82475403 0.32664550 0.15871177 0.32519327 0.82685627 0.15864606 0.07480913 0.07646356 0.15836176 0.07622018 0.82461642 0.16011378 0.82544785 0.07684292 0.15839768 0.41138555 0.40619070 0.23775923 0.40937809 0.15813596 0.23764117 0.15878767 0.40517691 0.23628051 0.65891433 0.15902865 0.23802513 0.15894174 0.65637578 0.23883621 0.90693434 0.91085648 0.23761792 0.90571613 0.65944187 0.23662815 0.65796315 0.90970594 0.23757666 0.15873811 0.15848077 0.23755891 0.90811399 0.40881187 0.23768249 0.90854902 0.15938270 0.23777983 0.65902043 0.40882749 0.23879148 0.40873922 0.90887164 0.23758883 0.41012107 0.65885895 0.23805722 0.15917059 0.90999111 0.23783301 0.65829453 0.65899792 0.23772525 0.62478263 0.33472405 0.31781631 0.45853819 0.58678400 0.31140723 0.23900157 0.53480930 0.32494759 0.13812449 0.69929365 0.32779930 0.45491831 0.59606371 0.34657315 0.14862381 0.61628221 0.31261278 0.62626663 0.33981062 0.35253254 0.37080176 0.42754448 0.35465678 0.47871453 0.45723407 0.37270266 position of ions in cartesian coordinates (Angst): 10.96063253 6.34644839 0.04939491 9.57623539 8.74902489 0.04822933 8.19078822 6.34767364 0.05970097 6.80407459 8.74781845 0.06028376 12.34560673 3.94595197 0.04801841 10.96177586 1.54778757 0.04939375 9.57709036 3.94681265 0.05212468 2.64564956 1.54743356 0.04332790 15.12025954 8.74824908 0.06109258 13.73212324 6.34825780 0.05409995 12.34612593 8.74811860 0.05426148 5.41915116 6.34747422 0.05792761 8.19084116 1.54710058 0.05136583 6.80564998 3.94715302 0.06031978 5.41795338 1.54592045 0.05443783 4.03237710 3.94557127 0.05383616 12.34652144 7.14472460 2.34488651 10.95881475 4.74285814 2.34690333 9.57322268 7.14834255 2.34601782 13.73372134 4.74490086 2.33921432 10.96019363 9.54427143 2.34866769 4.03270132 2.34336479 2.34339264 8.19061320 9.54511512 2.34172009 12.34522998 2.33999849 2.34089529 8.18486375 4.74850125 2.35679307 6.79847441 7.14174063 2.36645967 5.41775530 4.74609068 2.35535003 15.12274953 7.14243329 2.35871808 9.57569777 2.34236939 2.34644372 13.73134137 9.54319337 2.34803057 6.80240505 2.34361011 2.34855264 16.50523046 9.53391829 2.35865474 5.42165826 3.13478329 4.60490338 4.02653976 5.53446205 4.60673862 2.63301728 3.13419702 4.58810876 12.33881996 5.53227040 4.59414933 6.80728931 0.74078029 4.60488217 10.95843823 7.93507839 4.60303385 4.02788504 0.73792038 4.60119948 13.72985820 7.94284306 4.60450158 9.57069396 5.53384582 4.60932864 8.19485973 3.14085780 4.60698237 6.79586404 5.53899608 4.63489418 10.95470665 3.13629851 4.61095993 8.18901999 7.93909020 4.60905090 1.25327304 0.73416762 4.60079130 5.41626415 7.91758420 4.65169171 9.57763119 0.73781006 4.60183486 6.81268706 3.90005461 6.90747941 5.41535185 1.51834810 6.90404948 4.00654014 3.89032067 6.86451902 8.18688336 1.52691930 6.91520445 5.40075633 6.30221565 6.93876828 15.10437495 8.74562124 6.90337401 13.69716481 6.33165482 6.87461881 12.33767872 8.73457429 6.90217531 2.63844330 1.52165881 6.90165963 12.33439511 3.92522187 6.90524993 10.95652045 1.53031872 6.90807789 9.57280671 3.92537184 6.93746876 9.56993344 8.72656373 6.90252888 8.19932136 6.32605789 6.91613674 6.80919713 8.73731236 6.90962290 10.95156566 6.32739222 6.90649221 8.78242709 3.21386500 9.23333078 8.33657327 5.63402767 9.04713154 5.61447400 5.13499072 9.44051168 5.40787061 6.71429312 9.52336073 8.34788162 5.72312714 10.06878638 5.06410585 5.91725579 9.08215568 8.82707719 3.26270388 10.24192104 6.48111229 4.10508369 10.30363534 7.84211292 4.39014936 10.82791171 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4538 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4233327E+04 (-0.2539424E+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] -14248.529020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005117 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407294.98973967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42901054 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00267409 eigenvalues EBANDS = 2477.36477854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.32674701 eV energy without entropy = 4233.32942111 energy(sigma->0) = 4233.32763838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337288E+04 (-0.3935161E+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] -14248.529020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005117 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407294.98973967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42901054 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00391012 eigenvalues EBANDS = -1859.92239238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.96165993 eV energy without entropy = -103.95774981 energy(sigma->0) = -103.96035656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3228069E+03 (-0.3022118E+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] -14248.529020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005117 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407294.98973967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42901054 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00982745 eigenvalues EBANDS = -2182.74301087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76854086 eV energy without entropy = -426.77836831 energy(sigma->0) = -426.77181667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8526250E+01 (-0.8420768E+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] -14248.529020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005117 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407294.98973967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42901054 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01348855 eigenvalues EBANDS = -2191.27292149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.29479037 eV energy without entropy = -435.30827892 energy(sigma->0) = -435.29928656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2949161E+00 (-0.2938279E+00) number of electron 674.0000010 magnetization 69.7879581 augmentation part 188.6778760 magnetization 54.5934717 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14248.529020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99533E+01 rms(broyden)= 0.99530E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407294.98973967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42901054 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01356870 eigenvalues EBANDS = -2191.56791778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.58970651 eV energy without entropy = -435.60327522 energy(sigma->0) = -435.59422941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.5650059E+02 (-0.1139513E+02) number of electron 674.0000010 magnetization 66.3882408 augmentation part 198.5188462 magnetization 48.1583688 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.043148 electrons x Angstroem Tr[quadrupol] -14239.509168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 0.341959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67401E+01 rms(broyden)= 0.67400E+01 rms(prec ) = 0.69206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99428766 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406567.16211360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.68505437 PAW double counting = 52089.47888279 -50380.75133212 entropy T*S EENTRO = 0.00400432 eigenvalues EBANDS = -2780.35384996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.08911918 eV energy without entropy = -379.09312350 energy(sigma->0) = -379.09045395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9881 total energy-change (2. order) :-0.1147046E+03 (-0.1561319E+02) number of electron 674.0000011 magnetization 63.2623424 augmentation part 194.6053983 magnetization 52.7666010 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.498367 electrons x Angstroem Tr[quadrupol] -14263.728863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007266 eV added-field ion interaction -11.384380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89241E+01 rms(broyden)= 0.89239E+01 rms(prec ) = 0.99260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 1.4229 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.26073710 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407390.93636782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04799071 PAW double counting = 57331.66127399 -55669.59386003 entropy T*S EENTRO = -0.00528516 eigenvalues EBANDS = -1999.24411785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.79368171 eV energy without entropy = -493.78839655 energy(sigma->0) = -493.79191999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9784 total energy-change (2. order) : 0.1111942E+03 (-0.5735393E+01) number of electron 674.0000011 magnetization 61.1499441 augmentation part 201.5965320 magnetization 46.4403196 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.197992 electrons x Angstroem Tr[quadrupol] -14251.042318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction 3.932075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30860E+01 rms(broyden)= 0.30858E+01 rms(prec ) = 0.35963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 1.9210 0.6274 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58331122 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406787.12732277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44952794 PAW double counting = 60529.92241171 -58902.52183541 entropy T*S EENTRO = 0.00938175 eigenvalues EBANDS = -2477.93093340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59951160 eV energy without entropy = -382.60889335 energy(sigma->0) = -382.60263885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.1278410E+03 (-0.4670131E+01) number of electron 674.0000010 magnetization 59.4564340 augmentation part 196.9668808 magnetization 47.0417703 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -3.232221 electrons x Angstroem Tr[quadrupol] -14248.050686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.305637 eV added-field ion interaction -6.328707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87269E+01 rms(broyden)= 0.87267E+01 rms(prec ) = 0.12044E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.1494 0.7273 0.3171 0.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01803919 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406742.39961093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.31536676 PAW double counting = 61407.78197510 -59784.12013667 entropy T*S EENTRO = -0.00596894 eigenvalues EBANDS = -2635.04612856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -510.44051670 eV energy without entropy = -510.43454776 energy(sigma->0) = -510.43852705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) : 0.1259655E+03 (-0.2860703E+01) number of electron 674.0000011 magnetization 58.1657724 augmentation part 201.3633440 magnetization 40.6751121 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.578942 electrons x Angstroem Tr[quadrupol] -14252.846337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009806 eV added-field ion interaction 11.497638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33804E+01 rms(broyden)= 0.33800E+01 rms(prec ) = 0.38455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 2.2112 0.7634 0.3797 0.2863 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14021571 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406854.98028593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56394605 PAW double counting = 62119.16354895 -60501.92730653 entropy T*S EENTRO = 0.00308493 eigenvalues EBANDS = -2412.45414360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.47499306 eV energy without entropy = -384.47807799 energy(sigma->0) = -384.47602137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) : 0.8689770E+01 (-0.6008816E+00) number of electron 674.0000011 magnetization 57.3765382 augmentation part 201.2218688 magnetization 40.6350297 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.157650 electrons x Angstroem Tr[quadrupol] -14252.256517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction -3.601265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17506E+01 rms(broyden)= 0.17505E+01 rms(prec ) = 0.19743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 2.0133 0.7289 0.7289 0.3174 0.3174 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05039131 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406866.39010644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.52881512 PAW double counting = 62347.20497168 -60731.06202472 entropy T*S EENTRO = 0.00218001 eigenvalues EBANDS = -2374.13539752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.78522321 eV energy without entropy = -375.78740322 energy(sigma->0) = -375.78594988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.4086105E+01 (-0.5005734E+00) number of electron 674.0000011 magnetization 55.9808771 augmentation part 200.9302101 magnetization 39.5567333 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.243370 electrons x Angstroem Tr[quadrupol] -14251.114847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001733 eV added-field ion interaction -4.833265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13633E+01 rms(broyden)= 0.13632E+01 rms(prec ) = 0.14596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 2.0156 0.7718 0.7718 0.5586 0.3136 0.3136 0.1050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81738501 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406850.91057909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.69292312 PAW double counting = 61890.30627020 -60267.71335882 entropy T*S EENTRO = -0.00559166 eigenvalues EBANDS = -2396.07432395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.87132784 eV energy without entropy = -379.86573617 energy(sigma->0) = -379.86946395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.2918387E+01 (-0.1710859E+00) number of electron 674.0000011 magnetization 53.9552623 augmentation part 200.7395272 magnetization 38.3131764 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.126724 electrons x Angstroem Tr[quadrupol] -14251.868820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -2.516709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13537E+01 rms(broyden)= 0.13537E+01 rms(prec ) = 0.14382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.1144 1.0619 0.6532 0.6532 0.3431 0.3431 0.1050 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13520473 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406877.88992777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.46524509 PAW double counting = 61930.96188052 -60308.07432460 entropy T*S EENTRO = -0.00487798 eigenvalues EBANDS = -2372.39886251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78971517 eV energy without entropy = -382.78483719 energy(sigma->0) = -382.78808918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) :-0.4706534E+00 (-0.5364194E-01) number of electron 674.0000011 magnetization 51.8547249 augmentation part 200.5541502 magnetization 35.9110621 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.114094 electrons x Angstroem Tr[quadrupol] -14253.333493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -0.904222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94260E+00 rms(broyden)= 0.94258E+00 rms(prec ) = 0.97217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 2.1631 1.1134 0.6820 0.6820 0.5937 0.3161 0.3161 0.1050 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74778065 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406923.04636537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48818274 PAW double counting = 62129.76607425 -60508.73734761 entropy T*S EENTRO = -0.00968854 eigenvalues EBANDS = -2326.48495208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26036861 eV energy without entropy = -383.25068007 energy(sigma->0) = -383.25713909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.2924931E+01 (-0.5331848E-01) number of electron 674.0000011 magnetization 48.1031962 augmentation part 200.4862440 magnetization 32.4440303 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.127747 electrons x Angstroem Tr[quadrupol] -14254.247036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction 0.131020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88808E+00 rms(broyden)= 0.88806E+00 rms(prec ) = 0.92235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 2.1675 1.1122 1.1122 0.6409 0.6409 0.1050 0.3200 0.3200 0.3320 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78292554 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406952.12882716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35891272 PAW double counting = 62165.00265934 -60544.73301772 entropy T*S EENTRO = -0.00483312 eigenvalues EBANDS = -2298.47906646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.18529950 eV energy without entropy = -386.18046639 energy(sigma->0) = -386.18368847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4837349E+01 (-0.1251321E+00) number of electron 674.0000011 magnetization 43.6545223 augmentation part 200.3720139 magnetization 28.8848704 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.146964 electrons x Angstroem Tr[quadrupol] -14255.375267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction 1.027702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80943E+00 rms(broyden)= 0.80941E+00 rms(prec ) = 0.86978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7559 2.0477 2.0477 1.1854 0.5853 0.5853 0.6288 0.1050 0.3251 0.3251 0.2660 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67945360 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406987.94438767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.56509816 PAW double counting = 62060.14762918 -60439.57676789 entropy T*S EENTRO = -0.00356833 eigenvalues EBANDS = -2265.90605287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02264847 eV energy without entropy = -391.01908014 energy(sigma->0) = -391.02145902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11967 total energy-change (2. order) :-0.5415620E+01 (-0.1962979E+00) number of electron 674.0000011 magnetization 37.0675096 augmentation part 200.2161362 magnetization 23.3676969 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.203289 electrons x Angstroem Tr[quadrupol] -14255.834505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001209 eV added-field ion interaction -7.069968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64343E+00 rms(broyden)= 0.64341E+00 rms(prec ) = 0.68736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 3.0303 2.6188 1.1144 0.7890 0.6225 0.6225 0.3711 0.3240 0.3240 0.1050 0.2560 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58120609 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407016.03367941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.35134229 PAW double counting = 61833.59274204 -60211.28398971 entropy T*S EENTRO = -0.01307659 eigenvalues EBANDS = -2233.64876046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.43826839 eV energy without entropy = -396.42519180 energy(sigma->0) = -396.43390953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12646 total energy-change (2. order) :-0.6526538E+01 (-0.3693617E+00) number of electron 674.0000011 magnetization 34.9811392 augmentation part 200.0905935 magnetization 23.7083924 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.226393 electrons x Angstroem Tr[quadrupol] -14256.636488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001499 eV added-field ion interaction -10.575362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66690E+00 rms(broyden)= 0.66689E+00 rms(prec ) = 0.68414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 3.8096 2.4486 1.0253 0.9149 0.6069 0.6069 0.1050 0.4226 0.3339 0.3339 0.3403 0.2560 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07552173 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407038.92404447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.54646257 PAW double counting = 61568.70026538 -59944.19448719 entropy T*S EENTRO = -0.02071026 eigenvalues EBANDS = -2212.16376184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.96480673 eV energy without entropy = -402.94409647 energy(sigma->0) = -402.95790331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.1477188E+01 (-0.4824512E-01) number of electron 674.0000011 magnetization 32.4255518 augmentation part 200.0641604 magnetization 22.0319454 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.244787 electrons x Angstroem Tr[quadrupol] -14256.675579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction -12.895293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64972E+00 rms(broyden)= 0.64971E+00 rms(prec ) = 0.67353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 4.3136 2.4047 0.9868 0.9868 0.6112 0.6112 0.4794 0.4794 0.1050 0.3120 0.3120 0.2809 0.2393 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75533708 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407038.79683662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.66332412 PAW double counting = 61549.28795332 -59924.68868782 entropy T*S EENTRO = -0.01496386 eigenvalues EBANDS = -2210.66406812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.44199454 eV energy without entropy = -404.42703068 energy(sigma->0) = -404.43700659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.2195755E+01 (-0.6172118E-01) number of electron 674.0000011 magnetization 25.6324928 augmentation part 200.0351950 magnetization 16.0713665 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.253015 electrons x Angstroem Tr[quadrupol] -14256.751722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction -12.573849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61246E+00 rms(broyden)= 0.61245E+00 rms(prec ) = 0.64406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 6.2997 2.2768 1.0570 1.0570 0.9168 0.6664 0.6664 0.6042 0.1050 0.3217 0.3217 0.3498 0.2560 0.2075 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.07666106 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407034.06911162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01040074 PAW double counting = 61537.40201102 -59912.78219650 entropy T*S EENTRO = -0.00574012 eigenvalues EBANDS = -2216.28572160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.63774967 eV energy without entropy = -406.63200955 energy(sigma->0) = -406.63583629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13453 total energy-change (2. order) :-0.3864787E+01 (-0.2465692E+00) number of electron 674.0000011 magnetization 21.2882476 augmentation part 200.0140642 magnetization 14.2251595 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.258450 electrons x Angstroem Tr[quadrupol] -14256.772379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001954 eV added-field ion interaction -12.843928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57529E+00 rms(broyden)= 0.57527E+00 rms(prec ) = 0.59511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 8.3279 2.1831 1.3655 1.3655 0.9438 0.6595 0.6595 0.6036 0.1050 0.3895 0.3222 0.3222 0.2869 0.2597 0.2070 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.80650063 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -407014.29052363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91158194 PAW double counting = 61520.65974933 -59896.19375267 entropy T*S EENTRO = -0.02601677 eigenvalues EBANDS = -2236.38602245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50253627 eV energy without entropy = -410.47651950 energy(sigma->0) = -410.49386402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.1938135E+01 (-0.7662840E-01) number of electron 674.0000011 magnetization 19.5477887 augmentation part 199.9932425 magnetization 14.7828744 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.213757 electrons x Angstroem Tr[quadrupol] -14256.754175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -8.709548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58938E+00 rms(broyden)= 0.58937E+00 rms(prec ) = 0.59520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 8.8722 2.1917 1.4271 1.4271 0.9045 0.6648 0.6648 0.6124 0.3915 0.3224 0.3224 0.1050 0.2631 0.2631 0.2053 0.2053 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.94149820 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406992.44787063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04296918 PAW double counting = 61525.42319262 -59901.27653885 entropy T*S EENTRO = -0.02922464 eigenvalues EBANDS = -2262.11064439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44067116 eV energy without entropy = -412.41144652 energy(sigma->0) = -412.43092961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.1138155E+01 (-0.1089857E-01) number of electron 674.0000011 magnetization 18.7681288 augmentation part 200.0001426 magnetization 14.8215783 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.209361 electrons x Angstroem Tr[quadrupol] -14256.590421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction -7.905769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58086E+00 rms(broyden)= 0.58086E+00 rms(prec ) = 0.58461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 8.8793 2.1924 1.4274 1.4274 0.9044 0.6649 0.6649 0.6125 0.3913 0.3224 0.3224 0.1050 0.2630 0.2630 0.2064 0.2019 0.1704 0.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74533170 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406981.09559665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87697632 PAW double counting = 61503.55979774 -59879.38244809 entropy T*S EENTRO = -0.02197590 eigenvalues EBANDS = -2274.27685843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57882594 eV energy without entropy = -413.55685005 energy(sigma->0) = -413.57150064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) :-0.3996627E+00 (-0.3337448E-02) number of electron 674.0000011 magnetization 17.2347681 augmentation part 200.0051086 magnetization 13.6305549 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.210312 electrons x Angstroem Tr[quadrupol] -14256.487821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001294 eV added-field ion interaction -7.941683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57872E+00 rms(broyden)= 0.57872E+00 rms(prec ) = 0.58317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 9.1626 2.2008 1.4292 1.4292 0.9212 0.6656 0.6656 0.6137 0.3858 0.3858 0.3925 0.3223 0.3223 0.1050 0.2787 0.2631 0.2068 0.2036 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70940641 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406976.42325240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48157601 PAW double counting = 61486.98200297 -59862.72237569 entropy T*S EENTRO = -0.01864793 eigenvalues EBANDS = -2279.00314539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97848866 eV energy without entropy = -413.95984074 energy(sigma->0) = -413.97227269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.2588776E+00 (-0.4423241E-02) number of electron 674.0000011 magnetization 13.9145587 augmentation part 200.0024929 magnetization 10.9524740 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.208070 electrons x Angstroem Tr[quadrupol] -14256.351103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction -7.857019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58071E+00 rms(broyden)= 0.58071E+00 rms(prec ) = 0.58587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 10.1738 2.2028 1.4067 1.4067 0.9053 0.9053 0.9649 0.6613 0.6613 0.6178 0.4163 0.1050 0.3237 0.3237 0.2930 0.2930 0.2516 0.2070 0.1905 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79409756 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406969.17891982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21165648 PAW double counting = 61468.73996380 -59844.43495836 entropy T*S EENTRO = -0.01003659 eigenvalues EBANDS = -2286.37511670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23736627 eV energy without entropy = -414.22732969 energy(sigma->0) = -414.23402074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12267 total energy-change (2. order) :-0.4687347E+00 (-0.1274248E-01) number of electron 674.0000011 magnetization 9.0113654 augmentation part 200.0070236 magnetization 7.0446544 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.189873 electrons x Angstroem Tr[quadrupol] -14256.072494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction -7.169882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51846E+00 rms(broyden)= 0.51846E+00 rms(prec ) = 0.52254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 12.6245 2.1583 1.7345 1.7345 1.1663 1.1663 0.8457 0.6643 0.6643 0.5851 0.5670 0.1050 0.3752 0.3223 0.3223 0.3299 0.2543 0.2543 0.2071 0.1910 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48144633 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406954.19023487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68757663 PAW double counting = 61446.81718658 -59822.56627500 entropy T*S EENTRO = 0.00986386 eigenvalues EBANDS = -2301.96161183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70610095 eV energy without entropy = -414.71596480 energy(sigma->0) = -414.70938890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12548 total energy-change (2. order) :-0.4611952E+00 (-0.1406027E-01) number of electron 674.0000011 magnetization 7.0535515 augmentation part 200.0250029 magnetization 5.6851321 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.146965 electrons x Angstroem Tr[quadrupol] -14255.391746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -4.234168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36091E+00 rms(broyden)= 0.36091E+00 rms(prec ) = 0.36885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 14.8485 2.0685 1.7852 1.7852 1.3314 1.3314 0.7463 0.7463 0.7321 0.6307 0.6307 0.5042 0.1050 0.3226 0.3226 0.3621 0.3016 0.2583 0.2467 0.2071 0.1910 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41758345 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406924.21695373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03170062 PAW double counting = 61453.26608766 -59829.40476348 entropy T*S EENTRO = 0.00949777 eigenvalues EBANDS = -2334.28639574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16729610 eV energy without entropy = -415.17679387 energy(sigma->0) = -415.17046202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.4885625E+00 (-0.5298986E-02) number of electron 674.0000011 magnetization 6.6403948 augmentation part 200.0571767 magnetization 5.5885625 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.134388 electrons x Angstroem Tr[quadrupol] -14254.611919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -3.470851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35229E+00 rms(broyden)= 0.35229E+00 rms(prec ) = 0.37423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 16.1804 2.0049 1.8241 1.8241 1.4643 1.4643 0.8442 0.8442 0.7289 0.6375 0.6375 0.5305 0.1050 0.3664 0.3226 0.3226 0.2887 0.2887 0.2540 0.2324 0.2070 0.1909 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18100404 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406894.42059915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32543888 PAW double counting = 61508.49641652 -59885.27116977 entropy T*S EENTRO = 0.00784514 eigenvalues EBANDS = -2363.99074158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65585856 eV energy without entropy = -415.66370370 energy(sigma->0) = -415.65847360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.3322273E+00 (-0.3803751E-02) number of electron 674.0000011 magnetization 6.0665427 augmentation part 200.0913368 magnetization 4.9926710 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.124785 electrons x Angstroem Tr[quadrupol] -14254.115421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -2.105892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27164E+00 rms(broyden)= 0.27164E+00 rms(prec ) = 0.28961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 18.9619 2.0253 2.0253 1.7920 1.7139 1.7139 0.9236 0.9236 0.6463 0.6463 0.6629 0.6370 0.4543 0.1050 0.3227 0.3227 0.3661 0.3141 0.2563 0.2489 0.2070 0.1910 0.1680 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54603539 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406872.92195121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81738173 PAW double counting = 61557.03688515 -59934.33262727 entropy T*S EENTRO = 0.00740537 eigenvalues EBANDS = -2386.15716238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98808587 eV energy without entropy = -415.99549124 energy(sigma->0) = -415.99055432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.5204025E+00 (-0.4031166E-02) number of electron 674.0000011 magnetization 4.9237712 augmentation part 200.1529150 magnetization 3.8885571 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.104807 electrons x Angstroem Tr[quadrupol] -14253.287500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction -0.830620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19004E+00 rms(broyden)= 0.19004E+00 rms(prec ) = 0.20023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 20.6980 2.1404 2.1404 1.9313 1.9313 1.5482 0.9613 0.9613 0.6583 0.6583 0.6437 0.6437 0.5631 0.1050 0.4026 0.3226 0.3226 0.3343 0.3071 0.2575 0.2471 0.2070 0.1910 0.1679 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82144178 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406840.93596217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02217642 PAW double counting = 61623.55843057 -60001.67840738 entropy T*S EENTRO = 0.00810515 eigenvalues EBANDS = -2418.32022011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50848839 eV energy without entropy = -416.51659353 energy(sigma->0) = -416.51119010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.3235367E+00 (-0.1934870E-02) number of electron 674.0000011 magnetization 3.9642166 augmentation part 200.1893133 magnetization 3.1379381 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.082479 electrons x Angstroem Tr[quadrupol] -14252.636146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -0.407583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13435E+00 rms(broyden)= 0.13435E+00 rms(prec ) = 0.13974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 21.6064 2.0919 2.0919 2.1039 2.1039 1.4780 0.9716 0.9716 0.6698 0.6698 0.7060 0.7060 0.5929 0.4659 0.1050 0.3227 0.3227 0.3590 0.3114 0.2869 0.2567 0.2478 0.2070 0.1910 0.1677 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24460129 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406816.85831771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50444393 PAW double counting = 61647.66259962 -60026.21904491 entropy T*S EENTRO = 0.00605271 eigenvalues EBANDS = -2442.18830734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83202506 eV energy without entropy = -416.83807777 energy(sigma->0) = -416.83404263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.1825713E+00 (-0.1182561E-02) number of electron 674.0000011 magnetization 3.1400543 augmentation part 200.2147448 magnetization 2.5200604 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.034155 electrons x Angstroem Tr[quadrupol] -14252.132181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.493545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10526E+00 rms(broyden)= 0.10525E+00 rms(prec ) = 0.11309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5329 22.1097 2.4130 2.4130 1.8719 1.8719 1.4571 0.9964 0.9964 0.7909 0.7909 0.6547 0.6547 0.5985 0.5185 0.1050 0.3823 0.3227 0.3227 0.3289 0.3090 0.2571 0.2494 0.2372 0.2071 0.1910 0.1678 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15880367 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406801.21918522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20503980 PAW double counting = 61657.52004826 -60036.31297413 entropy T*S EENTRO = 0.00364524 eigenvalues EBANDS = -2456.38592135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01459638 eV energy without entropy = -417.01824162 energy(sigma->0) = -417.01581146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.1032645E+00 (-0.8673920E-03) number of electron 674.0000011 magnetization 2.3301639 augmentation part 200.2311692 magnetization 1.8874191 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.011409 electrons x Angstroem Tr[quadrupol] -14251.746944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.669094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89931E-01 rms(broyden)= 0.89929E-01 rms(prec ) = 0.95048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 22.4098 2.5495 2.5495 1.7928 1.7928 1.4442 1.0727 1.0727 0.8034 0.8034 0.6524 0.6524 0.6037 0.5637 0.4464 0.1050 0.3227 0.3227 0.3538 0.3041 0.3025 0.2571 0.2467 0.2071 0.1908 0.1912 0.1677 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98328529 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406787.77573625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01036422 PAW double counting = 61668.09087233 -60047.09383994 entropy T*S EENTRO = 0.00166093 eigenvalues EBANDS = -2470.35041480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11786087 eV energy without entropy = -417.11952180 energy(sigma->0) = -417.11841452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.8647403E-01 (-0.6842443E-03) number of electron 674.0000011 magnetization 1.6318916 augmentation part 200.2389069 magnetization 1.3613355 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.007848 electrons x Angstroem Tr[quadrupol] -14251.295898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.507123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81577E-01 rms(broyden)= 0.81575E-01 rms(prec ) = 0.87517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 22.7211 2.6734 2.6734 1.6934 1.6934 1.4854 1.2355 1.2355 0.7888 0.7888 0.6538 0.6538 0.7140 0.5939 0.5939 0.1050 0.3856 0.3226 0.3226 0.3417 0.3104 0.2632 0.2557 0.2476 0.2070 0.1910 0.1728 0.1677 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14525853 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406774.28089373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85657983 PAW double counting = 61672.67554826 -60051.78264395 entropy T*S EENTRO = -0.00038038 eigenvalues EBANDS = -2483.83375083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20433490 eV energy without entropy = -417.20395452 energy(sigma->0) = -417.20420811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.7502852E-01 (-0.7601773E-03) number of electron 674.0000011 magnetization 0.7885525 augmentation part 200.2341453 magnetization 0.6638866 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015345 electrons x Angstroem Tr[quadrupol] -14250.879733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.991505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62673E-01 rms(broyden)= 0.62672E-01 rms(prec ) = 0.68027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 23.3000 2.8375 2.8375 2.0739 1.4142 1.4142 1.2082 1.2082 1.0478 0.8268 0.8268 0.6563 0.6563 0.6043 0.6043 0.4604 0.1050 0.3226 0.3226 0.3628 0.3198 0.3116 0.2596 0.2544 0.2468 0.2070 0.1910 0.1717 0.1681 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66087158 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406762.97778307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77357728 PAW double counting = 61659.89040403 -60038.83184972 entropy T*S EENTRO = -0.00057615 eigenvalues EBANDS = -2494.80995473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27936342 eV energy without entropy = -417.27878727 energy(sigma->0) = -417.27917137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.7571945E-01 (-0.8611368E-03) number of electron 674.0000011 magnetization -0.1923334 augmentation part 200.2294672 magnetization -0.1428925 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.012861 electrons x Angstroem Tr[quadrupol] -14250.461163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.792630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49960E-01 rms(broyden)= 0.49957E-01 rms(prec ) = 0.51463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 23.9962 2.9900 2.9900 2.0856 1.5560 1.5560 1.5974 1.1208 1.1208 0.8314 0.8314 0.6564 0.6564 0.6597 0.5834 0.5834 0.1050 0.4013 0.3226 0.3226 0.3575 0.3114 0.3114 0.2570 0.2470 0.2470 0.2070 0.1910 0.1715 0.1679 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85974792 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406749.93448271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68584153 PAW double counting = 61646.19711235 -60024.96302246 entropy T*S EENTRO = -0.00064288 eigenvalues EBANDS = -2508.21558398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35508286 eV energy without entropy = -417.35443998 energy(sigma->0) = -417.35486857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11707 total energy-change (2. order) :-0.9449044E-01 (-0.1216870E-02) number of electron 674.0000011 magnetization -0.4924453 augmentation part 200.2308460 magnetization -0.2555802 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015918 electrons x Angstroem Tr[quadrupol] -14249.948817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.933558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68353E-01 rms(broyden)= 0.68352E-01 rms(prec ) = 0.72172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 24.2157 3.6213 2.3671 2.3671 1.7322 1.5535 1.5535 1.1916 1.1916 0.8423 0.8423 0.6556 0.6556 0.6505 0.6023 0.6023 0.4270 0.1050 0.3226 0.3226 0.3453 0.3453 0.3129 0.2714 0.2586 0.2472 0.2440 0.2070 0.1910 0.1715 0.1680 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71881782 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406733.97954296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54947749 PAW double counting = 61647.81978830 -60026.57624968 entropy T*S EENTRO = -0.00017573 eigenvalues EBANDS = -2523.99763590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44957330 eV energy without entropy = -417.44939757 energy(sigma->0) = -417.44951472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.4046877E-01 (-0.4544508E-03) number of electron 674.0000011 magnetization -0.4710263 augmentation part 200.2305734 magnetization -0.1876157 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.024417 electrons x Angstroem Tr[quadrupol] -14249.746189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.359110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61742E-01 rms(broyden)= 0.61741E-01 rms(prec ) = 0.64277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 24.2817 4.6687 2.4781 2.4781 1.6315 1.4908 1.4908 1.3219 1.3219 0.8761 0.8761 0.6586 0.6586 0.6437 0.6437 0.5777 0.5777 0.1050 0.3226 0.3226 0.3926 0.3677 0.3096 0.3096 0.2574 0.2480 0.2470 0.2070 0.1910 0.1679 0.1657 0.1715 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29325530 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406728.05992121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50006114 PAW double counting = 61648.30411374 -60027.03653097 entropy T*S EENTRO = 0.00036034 eigenvalues EBANDS = -2529.50732777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49004207 eV energy without entropy = -417.49040241 energy(sigma->0) = -417.49016218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11685 total energy-change (2. order) :-0.7729216E-01 (-0.7168267E-03) number of electron 674.0000011 magnetization -0.3004464 augmentation part 200.2266405 magnetization -0.0495741 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.039363 electrons x Angstroem Tr[quadrupol] -14249.572988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.073610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45325E-01 rms(broyden)= 0.45325E-01 rms(prec ) = 0.46658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 24.2523 5.2760 2.5986 2.5986 1.4909 1.4909 1.5899 1.3757 1.3757 0.9112 0.9112 0.6609 0.6609 0.6885 0.6885 0.5624 0.5624 0.4562 0.1050 0.3226 0.3226 0.3721 0.3659 0.3066 0.3066 0.2574 0.2484 0.2457 0.2070 0.1910 0.1715 0.1680 0.1672 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57872814 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406723.80855925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44410931 PAW double counting = 61644.03459934 -60022.65172092 entropy T*S EENTRO = 0.00023611 eigenvalues EBANDS = -2533.18067431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56733423 eV energy without entropy = -417.56757034 energy(sigma->0) = -417.56741293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11755 total energy-change (2. order) :-0.5671074E-01 (-0.6048072E-03) number of electron 674.0000011 magnetization -0.2203698 augmentation part 200.2224081 magnetization -0.0383849 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.056299 electrons x Angstroem Tr[quadrupol] -14249.463493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -2.797820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28152E-01 rms(broyden)= 0.28151E-01 rms(prec ) = 0.28770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 24.3063 5.9214 2.6391 2.6391 1.4835 1.4835 1.5444 1.5444 1.4776 0.9286 0.9286 0.7473 0.7473 0.6599 0.6599 0.5904 0.5904 0.5944 0.1050 0.4009 0.3668 0.3226 0.3226 0.3109 0.3109 0.2814 0.2574 0.2467 0.2464 0.2070 0.1910 0.1715 0.1679 0.1669 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85447068 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406721.60173434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41263601 PAW double counting = 61641.42877838 -60019.95118276 entropy T*S EENTRO = 0.00010274 eigenvalues EBANDS = -2534.78306303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62404496 eV energy without entropy = -417.62414771 energy(sigma->0) = -417.62407921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.5722613E-01 (-0.3816614E-03) number of electron 674.0000011 magnetization -0.2330617 augmentation part 200.2197401 magnetization -0.1002067 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.071267 electrons x Angstroem Tr[quadrupol] -14249.376204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -3.329049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20457E-01 rms(broyden)= 0.20457E-01 rms(prec ) = 0.21570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 24.4803 7.0234 2.6951 2.6951 1.8048 1.8048 1.4849 1.4849 1.2860 0.9199 0.9199 0.8042 0.8042 0.6585 0.6585 0.6703 0.6703 0.5972 0.5080 0.1050 0.3226 0.3226 0.3863 0.3633 0.3111 0.3111 0.2692 0.2573 0.2482 0.2451 0.2070 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32318608 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406719.61478641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36513400 PAW double counting = 61642.35680554 -60020.85907191 entropy T*S EENTRO = -0.00016544 eigenvalues EBANDS = -2536.26832031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68127109 eV energy without entropy = -417.68110565 energy(sigma->0) = -417.68121595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.6022431E-01 (-0.2967618E-03) number of electron 674.0000011 magnetization -0.2121822 augmentation part 200.2196952 magnetization -0.1010942 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.081762 electrons x Angstroem Tr[quadrupol] -14249.299433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -3.575340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18063E-01 rms(broyden)= 0.18063E-01 rms(prec ) = 0.19683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 24.6295 8.6872 2.8718 2.8718 1.8841 1.8841 1.5235 1.5235 1.2300 1.0047 1.0047 0.7927 0.7927 0.6592 0.6592 0.7367 0.7367 0.5875 0.5875 0.1050 0.3957 0.3226 0.3226 0.3654 0.3359 0.3082 0.3082 0.2611 0.2567 0.2480 0.2449 0.2070 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07684793 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.39820544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30440412 PAW double counting = 61643.82529841 -60022.33946943 entropy T*S EENTRO = -0.00009725 eigenvalues EBANDS = -2538.22622109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74149540 eV energy without entropy = -417.74139815 energy(sigma->0) = -417.74146298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.9872167E-01 (-0.3582444E-03) number of electron 674.0000011 magnetization -0.1054532 augmentation part 200.2213679 magnetization -0.0255403 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.092259 electrons x Angstroem Tr[quadrupol] -14249.231717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -3.759120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13853E-01 rms(broyden)= 0.13852E-01 rms(prec ) = 0.14446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6234 24.4735 10.2006 3.0177 3.0177 2.1262 1.5402 1.5402 1.4611 1.4611 1.0479 1.0479 1.0239 0.7802 0.7802 0.6593 0.6593 0.6409 0.6102 0.6102 0.4923 0.1050 0.3881 0.3226 0.3226 0.3677 0.3129 0.3129 0.2956 0.2578 0.2537 0.2481 0.2445 0.2070 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89301464 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406715.35505020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20640564 PAW double counting = 61645.62999429 -60024.16435130 entropy T*S EENTRO = -0.00014891 eigenvalues EBANDS = -2540.06602859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84021707 eV energy without entropy = -417.84006816 energy(sigma->0) = -417.84016743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.5463199E-01 (-0.1043347E-03) number of electron 674.0000011 magnetization -0.0333953 augmentation part 200.2217452 magnetization 0.0082300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.100727 electrons x Angstroem Tr[quadrupol] -14249.249691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -3.503073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84936E-02 rms(broyden)= 0.84931E-02 rms(prec ) = 0.89551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6338 24.3372 11.2982 3.1178 3.1178 2.3601 1.5353 1.5353 1.5280 1.5280 1.0442 1.0442 1.0454 0.8074 0.8074 0.6591 0.6591 0.6439 0.6439 0.6028 0.5480 0.1050 0.3226 0.3226 0.3951 0.3752 0.3612 0.3114 0.3114 0.2797 0.2070 0.2574 0.2512 0.2446 0.2478 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14901343 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406715.31017078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15607189 PAW double counting = 61647.72340113 -60026.27965343 entropy T*S EENTRO = -0.00019038 eigenvalues EBANDS = -2540.34926829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89484906 eV energy without entropy = -417.89465868 energy(sigma->0) = -417.89478560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.1661016E-01 (-0.3284870E-04) number of electron 674.0000011 magnetization -0.0178361 augmentation part 200.2229549 magnetization -0.0001055 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.106228 electrons x Angstroem Tr[quadrupol] -14249.267838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -3.377451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49480E-02 rms(broyden)= 0.49475E-02 rms(prec ) = 0.55237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6239 24.3111 11.6662 3.1420 3.1420 2.4180 1.6182 1.6182 1.5308 1.5308 1.0823 1.0375 1.0375 0.8213 0.8213 0.6593 0.6593 0.6757 0.6757 0.6142 0.5469 0.5469 0.1050 0.3917 0.3226 0.3226 0.3697 0.3346 0.3089 0.3089 0.2730 0.2070 0.2575 0.2479 0.2479 0.2440 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27460184 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406715.63362885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14003205 PAW double counting = 61649.46907403 -60028.05348362 entropy T*S EENTRO = -0.00023265 eigenvalues EBANDS = -2540.12376938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91145922 eV energy without entropy = -417.91122657 energy(sigma->0) = -417.91138167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8939 total energy-change (2. order) :-0.2457936E-02 (-0.9511053E-05) number of electron 674.0000011 magnetization -0.0072916 augmentation part 200.2235107 magnetization 0.0045558 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.108867 electrons x Angstroem Tr[quadrupol] -14249.290266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -3.136521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33413E-02 rms(broyden)= 0.33411E-02 rms(prec ) = 0.39020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 24.2943 11.8945 3.1553 3.1553 2.4264 1.7365 1.7365 1.5260 1.5260 1.2111 1.0672 1.0672 0.8448 0.8448 0.6593 0.6593 0.7243 0.7243 0.6712 0.5874 0.5874 0.1050 0.3911 0.3911 0.3226 0.3226 0.3625 0.3139 0.3139 0.3031 0.2070 0.2679 0.2574 0.2486 0.2467 0.2438 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51551589 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406715.94582305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13801352 PAW double counting = 61649.42402840 -60028.01644775 entropy T*S EENTRO = -0.00026241 eigenvalues EBANDS = -2540.04488911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91391716 eV energy without entropy = -417.91365474 energy(sigma->0) = -417.91382969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8485 total energy-change (2. order) :-0.9510227E-03 (-0.5815226E-05) number of electron 674.0000011 magnetization 0.0048132 augmentation part 200.2235758 magnetization 0.0119731 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.111454 electrons x Angstroem Tr[quadrupol] -14249.334221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -2.545976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22219E-02 rms(broyden)= 0.22217E-02 rms(prec ) = 0.24094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6033 24.2558 11.9690 3.1664 3.1664 2.4749 1.8490 1.8490 1.5230 1.5230 1.2877 1.1097 1.1097 0.8674 0.8674 0.6594 0.6594 0.7363 0.7363 0.6993 0.6010 0.6010 0.4833 0.1050 0.3226 0.3226 0.3939 0.3793 0.3644 0.3126 0.3126 0.2991 0.2070 0.2671 0.2574 0.2482 0.2467 0.2438 0.1910 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10604357 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406716.47729574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13843995 PAW double counting = 61648.71528253 -60027.31115434 entropy T*S EENTRO = -0.00026749 eigenvalues EBANDS = -2540.10186401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91486818 eV energy without entropy = -417.91460069 energy(sigma->0) = -417.91477902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7196 total energy-change (2. order) :-0.2234746E-03 (-0.1647195E-05) number of electron 674.0000011 magnetization 0.0180484 augmentation part 200.2234481 magnetization 0.0213608 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.114681 electrons x Angstroem Tr[quadrupol] -14249.125284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -6.725655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25898E-02 rms(broyden)= 0.25896E-02 rms(prec ) = 0.35231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5876 24.2300 12.0339 3.0976 3.0976 2.5672 1.9558 1.9558 1.5251 1.5251 1.3344 1.1490 1.1490 0.8920 0.8920 0.7887 0.7887 0.6593 0.6593 0.6906 0.6203 0.6203 0.5510 0.1050 0.4063 0.3758 0.3758 0.3226 0.3226 0.3379 0.3090 0.3090 0.2925 0.2070 0.1910 0.2649 0.2573 0.2483 0.2464 0.2437 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92634320 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406716.86932805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13913104 PAW double counting = 61648.63629728 -60027.23634688 entropy T*S EENTRO = -0.00029334 eigenvalues EBANDS = -2535.52684226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91509165 eV energy without entropy = -417.91479831 energy(sigma->0) = -417.91499387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7038 total energy-change (2. order) :-0.3008167E-03 (-0.1390387E-05) number of electron 674.0000011 magnetization 0.0174174 augmentation part 200.2232409 magnetization 0.0164922 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.119405 electrons x Angstroem Tr[quadrupol] -14249.021139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -9.140266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35491E-02 rms(broyden)= 0.35490E-02 rms(prec ) = 0.51944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 24.2413 12.0754 2.9550 2.9550 2.5800 2.5800 1.5260 1.5260 1.4789 1.4789 1.0801 1.0801 1.0499 1.0499 0.8407 0.8407 0.6593 0.6593 0.6696 0.6696 0.5916 0.5916 0.5322 0.1050 0.3916 0.3916 0.3226 0.3226 0.3618 0.3125 0.3098 0.3098 0.2070 0.1910 0.2759 0.2627 0.2575 0.2474 0.2474 0.2434 0.1715 0.1679 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51169967 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.32807762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14050686 PAW double counting = 61648.34918187 -60026.95026337 entropy T*S EENTRO = -0.00029301 eigenvalues EBANDS = -2532.65409423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91539247 eV energy without entropy = -417.91509946 energy(sigma->0) = -417.91529480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.3065807E-03 (-0.6121444E-06) number of electron 674.0000011 magnetization 0.0087712 augmentation part 200.2232609 magnetization 0.0073325 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.120999 electrons x Angstroem Tr[quadrupol] -14248.971263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -10.345368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16083E-02 rms(broyden)= 0.16080E-02 rms(prec ) = 0.21365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 24.1344 12.0682 3.7940 2.4635 2.1862 2.1862 1.5200 1.5200 1.4092 1.4092 0.9075 0.9075 0.8536 0.7224 0.7224 0.6144 0.6144 0.5675 0.4668 0.4668 0.0921 0.3962 0.3962 0.3572 0.1714 0.1643 0.1680 0.1669 0.1910 0.3218 0.2069 0.3063 0.3046 0.2749 0.2749 0.2639 0.2566 0.2493 0.2443 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.30658674 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.55313024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14121476 PAW double counting = 61647.93440372 -60026.53302060 entropy T*S EENTRO = -0.00028479 eigenvalues EBANDS = -2531.22741600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91569905 eV energy without entropy = -417.91541426 energy(sigma->0) = -417.91560412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6755 total energy-change (2. order) :-0.4348189E-03 (-0.8211206E-06) number of electron 674.0000011 magnetization 0.0050706 augmentation part 200.2235935 magnetization 0.0051701 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.121254 electrons x Angstroem Tr[quadrupol] -14248.957413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -10.728959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12076E-02 rms(broyden)= 0.12073E-02 rms(prec ) = 0.15079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 24.1286 12.0505 3.8226 2.4834 2.2462 2.2462 1.5192 1.5192 1.4297 1.4297 0.9048 0.9048 0.9251 0.7139 0.7139 0.6065 0.6065 0.5840 0.4779 0.4779 0.0563 0.4616 0.3935 0.3618 0.3474 0.1643 0.1715 0.1669 0.1680 0.1910 0.2069 0.3208 0.3110 0.2999 0.2777 0.2687 0.2514 0.2514 0.2445 0.2448 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92299422 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.70203410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14002835 PAW double counting = 61648.06956565 -60026.67393534 entropy T*S EENTRO = -0.00028742 eigenvalues EBANDS = -2530.68841259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91613387 eV energy without entropy = -417.91584645 energy(sigma->0) = -417.91603806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5102 total energy-change (2. order) :-0.1157486E-03 (-0.1687402E-06) number of electron 674.0000011 magnetization -0.0005892 augmentation part 200.2234944 magnetization 0.0004792 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.121543 electrons x Angstroem Tr[quadrupol] -14248.958673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -10.754489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91209E-03 rms(broyden)= 0.91187E-03 rms(prec ) = 0.11768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 24.1616 12.0181 3.8931 2.4866 2.2527 2.2527 1.5151 1.5151 1.7055 1.1934 1.1934 0.8864 0.8864 0.7303 0.7303 0.6365 0.6365 0.6019 0.6019 0.5501 0.5209 0.0751 0.3891 0.3891 0.3545 0.1643 0.1715 0.1669 0.1680 0.1910 0.2068 0.3224 0.3181 0.3041 0.2923 0.2684 0.2613 0.2551 0.2551 0.2449 0.2449 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89746230 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.85010809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14045936 PAW double counting = 61647.86076481 -60026.46424090 entropy T*S EENTRO = -0.00028648 eigenvalues EBANDS = -2530.51624796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91624962 eV energy without entropy = -417.91596314 energy(sigma->0) = -417.91615413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4829 total energy-change (2. order) :-0.2248342E-03 (-0.1066618E-06) number of electron 674.0000011 magnetization -0.0040992 augmentation part 200.2234478 magnetization -0.0016814 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.121761 electrons x Angstroem Tr[quadrupol] -14248.958271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -10.773835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77190E-03 rms(broyden)= 0.77165E-03 rms(prec ) = 0.99840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 24.1687 11.9841 4.0442 2.7013 2.4287 2.0810 2.0810 1.5148 1.5148 1.2670 1.2670 0.9560 0.9560 0.7645 0.7645 0.6586 0.6586 0.6255 0.6255 0.5218 0.5218 0.0747 0.4342 0.3962 0.3777 0.3585 0.1643 0.1715 0.1680 0.1669 0.1910 0.2068 0.3228 0.3129 0.3056 0.2898 0.2685 0.2653 0.2561 0.2531 0.2441 0.2449 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87811417 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406717.98404925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14069030 PAW double counting = 61647.71677942 -60026.31976481 entropy T*S EENTRO = -0.00028533 eigenvalues EBANDS = -2530.36390632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91647445 eV energy without entropy = -417.91618912 energy(sigma->0) = -417.91637934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5002 total energy-change (2. order) :-0.3351940E-03 (-0.1631624E-06) number of electron 674.0000011 magnetization -0.0022017 augmentation part 200.2233630 magnetization 0.0008242 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.121905 electrons x Angstroem Tr[quadrupol] -14248.974710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000435 eV added-field ion interaction -10.422782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59009E-03 rms(broyden)= 0.58976E-03 rms(prec ) = 0.70913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 24.1689 11.9739 4.4351 3.1588 2.2663 2.1249 2.1249 1.5276 1.5276 1.3535 1.3535 0.9456 0.9456 0.7973 0.7367 0.7367 0.6450 0.6450 0.6218 0.6218 0.5282 0.5282 0.0777 0.3971 0.3971 0.3535 0.3535 0.1643 0.1715 0.1680 0.1669 0.1910 0.2068 0.3234 0.3081 0.3026 0.2810 0.2673 0.2673 0.2564 0.2522 0.2438 0.2465 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22916678 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.15872419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14102107 PAW double counting = 61647.64763191 -60026.25060826 entropy T*S EENTRO = -0.00028706 eigenvalues EBANDS = -2530.54095727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91680965 eV energy without entropy = -417.91652259 energy(sigma->0) = -417.91671396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4788 total energy-change (2. order) :-0.2998158E-03 (-0.2601315E-06) number of electron 674.0000011 magnetization -0.0006118 augmentation part 200.2232620 magnetization 0.0015372 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.122024 electrons x Angstroem Tr[quadrupol] -14249.008930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction -9.704865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40902E-03 rms(broyden)= 0.40855E-03 rms(prec ) = 0.47626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 20.3955 11.7128 4.1589 2.8011 2.1468 2.1468 1.5527 1.5527 1.5050 1.2549 0.9045 0.8629 0.8629 0.6980 0.6861 0.6861 0.5600 0.5600 0.5121 0.0640 0.3962 0.3962 0.3845 0.1908 0.1712 0.1643 0.1668 0.1680 0.3401 0.3311 0.2281 0.3074 0.2974 0.2777 0.2777 0.2670 0.2587 0.2483 0.2448 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.94708304 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.32480751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14136288 PAW double counting = 61647.68310438 -60026.28661744 entropy T*S EENTRO = -0.00028778 eigenvalues EBANDS = -2531.09289438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91710946 eV energy without entropy = -417.91682168 energy(sigma->0) = -417.91701354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3789 total energy-change (2. order) :-0.1884030E-03 (-0.1105739E-06) number of electron 674.0000011 magnetization -0.0011879 augmentation part 200.2232633 magnetization 0.0002391 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.121829 electrons x Angstroem Tr[quadrupol] -14249.043120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -8.962369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54577E-03 rms(broyden)= 0.54542E-03 rms(prec ) = 0.74821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 20.4167 11.7057 4.1774 3.1846 2.2170 2.2170 1.5533 1.5533 1.4058 1.4058 0.9007 0.9007 0.8554 0.8554 0.6993 0.6993 0.5844 0.5751 0.5751 0.0618 0.4502 0.3978 0.3978 0.3748 0.1907 0.1643 0.1711 0.1668 0.1681 0.3320 0.3320 0.2285 0.3055 0.2945 0.2945 0.2776 0.2663 0.2566 0.2446 0.2484 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68958022 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.35873648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14122936 PAW double counting = 61647.75228266 -60026.35642528 entropy T*S EENTRO = -0.00028773 eigenvalues EBANDS = -2531.80088798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91729787 eV energy without entropy = -417.91701013 energy(sigma->0) = -417.91720196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3365 total energy-change (2. order) :-0.2027567E-03 (-0.4426127E-07) number of electron 674.0000011 magnetization -0.0012591 augmentation part 200.2232550 magnetization 0.0000932 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121864 electrons x Angstroem Tr[quadrupol] -14249.058024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -8.601328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25484E-03 rms(broyden)= 0.25407E-03 rms(prec ) = 0.26406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 20.4204 11.7244 4.4899 3.6283 2.2294 2.2294 1.5316 1.5316 1.4682 1.4682 1.2106 0.8657 0.8657 0.8803 0.7178 0.6692 0.6692 0.5630 0.5630 0.0557 0.5076 0.4076 0.4076 0.3912 0.3669 0.1907 0.1711 0.1643 0.1667 0.1681 0.3305 0.3239 0.3035 0.3035 0.2289 0.2766 0.2766 0.2671 0.2608 0.2454 0.2454 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05062093 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.39478750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14116888 PAW double counting = 61647.76917677 -60026.37352545 entropy T*S EENTRO = -0.00028993 eigenvalues EBANDS = -2532.12581168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91750062 eV energy without entropy = -417.91721069 energy(sigma->0) = -417.91740398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3877 total energy-change (2. order) :-0.1903482E-03 (-0.6812655E-07) number of electron 674.0000011 magnetization -0.0012328 augmentation part 200.2232393 magnetization -0.0001294 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.121757 electrons x Angstroem Tr[quadrupol] -14249.092220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -7.867252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28311E-03 rms(broyden)= 0.28244E-03 rms(prec ) = 0.33792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 20.4125 11.7354 4.9830 3.8782 2.2833 2.2833 1.5453 1.5453 1.6161 1.6161 1.2588 0.8694 0.8694 0.8748 0.7775 0.6962 0.6962 0.0479 0.5714 0.5714 0.5489 0.4653 0.3980 0.3980 0.3895 0.3574 0.1906 0.1643 0.1711 0.1667 0.1681 0.3307 0.3085 0.3085 0.3077 0.2284 0.2839 0.2790 0.2664 0.2551 0.2452 0.2455 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78469729 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.45379516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14117421 PAW double counting = 61647.76076514 -60026.36520079 entropy T*S EENTRO = -0.00028891 eigenvalues EBANDS = -2532.80099011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91769097 eV energy without entropy = -417.91740206 energy(sigma->0) = -417.91759467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3826 total energy-change (2. order) :-0.1603563E-03 (-0.7193943E-07) number of electron 674.0000011 magnetization -0.0016274 augmentation part 200.2232307 magnetization -0.0007510 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.121671 electrons x Angstroem Tr[quadrupol] -14249.125992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -7.135638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17951E-03 rms(broyden)= 0.17846E-03 rms(prec ) = 0.19461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 20.3581 11.7055 6.1486 3.9400 2.3375 2.3375 1.8378 1.5478 1.5478 1.5575 1.3638 0.9362 0.9362 0.8517 0.8517 0.6909 0.6909 0.5908 0.5747 0.5747 0.5510 0.0487 0.4269 0.4040 0.3909 0.3774 0.1906 0.1643 0.1710 0.1667 0.1680 0.3330 0.3310 0.2956 0.2956 0.3067 0.2281 0.2908 0.2787 0.2664 0.2543 0.2454 0.2454 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.51631250 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.48120011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14111321 PAW double counting = 61647.76025883 -60026.36469041 entropy T*S EENTRO = -0.00029016 eigenvalues EBANDS = -2533.50530253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91785133 eV energy without entropy = -417.91756117 energy(sigma->0) = -417.91775461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.7836910E-04 (-0.4373784E-07) number of electron 674.0000011 magnetization -0.0017849 augmentation part 200.2232249 magnetization -0.0009617 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.121607 electrons x Angstroem Tr[quadrupol] -14249.160961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -6.406223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14087E-03 rms(broyden)= 0.13953E-03 rms(prec ) = 0.14679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 12.0074 6.3301 6.3301 3.5864 2.4876 2.1438 1.9423 1.4643 1.4643 1.0514 1.0514 0.8338 0.8338 0.7165 0.7165 0.7201 0.0551 0.5493 0.5493 0.5475 0.4553 0.4042 0.1643 0.1664 0.1681 0.1710 0.3868 0.3498 0.3398 0.3398 0.3080 0.3080 0.2357 0.2439 0.2462 0.2503 0.2903 0.2807 0.2769 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.24572777 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.48848262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14107009 PAW double counting = 61647.74392253 -60026.34826307 entropy T*S EENTRO = -0.00029111 eigenvalues EBANDS = -2534.22756065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91792970 eV energy without entropy = -417.91763858 energy(sigma->0) = -417.91783266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3196 total energy-change (2. order) :-0.3616306E-04 (-0.3818089E-07) number of electron 674.0000011 magnetization -0.0014633 augmentation part 200.2232265 magnetization -0.0007516 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.121581 electrons x Angstroem Tr[quadrupol] -14249.196784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -5.679330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15273E-03 rms(broyden)= 0.15150E-03 rms(prec ) = 0.18622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 12.0233 6.6388 6.6388 3.6452 2.5405 2.2426 1.9384 1.5348 1.5348 1.0762 1.0762 0.8953 0.8953 0.7612 0.7612 0.6728 0.6728 0.0551 0.5440 0.5440 0.5080 0.4397 0.4025 0.1643 0.1664 0.1681 0.1710 0.3788 0.3609 0.3355 0.3131 0.3057 0.3057 0.2896 0.2357 0.2781 0.2429 0.2461 0.2508 0.2623 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97262088 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.49546043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14106129 PAW double counting = 61647.71792669 -60026.32217348 entropy T*S EENTRO = -0.00028995 eigenvalues EBANDS = -2534.94759823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91796586 eV energy without entropy = -417.91767591 energy(sigma->0) = -417.91786921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3017 total energy-change (2. order) :-0.2900240E-04 (-0.2906601E-07) number of electron 674.0000011 magnetization -0.0006052 augmentation part 200.2232225 magnetization -0.0000653 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.121596 electrons x Angstroem Tr[quadrupol] -14249.232520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -4.954434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92830E-04 rms(broyden)= 0.90777E-04 rms(prec ) = 0.10237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 12.0658 8.2648 5.6427 3.6912 2.6774 2.3075 1.9712 1.7559 1.5665 1.0764 1.0764 0.9803 0.9803 0.7642 0.7642 0.6839 0.6839 0.6071 0.5439 0.5439 0.0498 0.4567 0.4033 0.3843 0.3709 0.1643 0.1710 0.1664 0.1681 0.3359 0.3261 0.2974 0.2974 0.3005 0.3052 0.2349 0.2778 0.2662 0.2401 0.2443 0.2460 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.69751679 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.48827650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14103467 PAW double counting = 61647.72092561 -60026.32514870 entropy T*S EENTRO = -0.00029067 eigenvalues EBANDS = -2535.67970342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91799486 eV energy without entropy = -417.91770419 energy(sigma->0) = -417.91789797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) :-0.1713554E-04 (-0.2849828E-07) number of electron 674.0000011 magnetization -0.0008436 augmentation part 200.2232076 magnetization -0.0005832 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.121639 electrons x Angstroem Tr[quadrupol] -14249.268689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -4.230358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10252E-03 rms(broyden)= 0.10067E-03 rms(prec ) = 0.13544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 12.1575 8.9458 5.8088 3.6527 2.7926 2.2592 2.0020 1.9287 1.4979 1.0616 1.0616 1.0856 0.8821 0.8426 0.7397 0.7397 0.7478 0.0378 0.6023 0.5541 0.5377 0.5377 0.4467 0.4019 0.1643 0.1681 0.1665 0.1712 0.1934 0.3790 0.3483 0.3483 0.3295 0.3069 0.3069 0.2987 0.2363 0.2777 0.2665 0.2638 0.2486 0.2459 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42159268 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.48709608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14104409 PAW double counting = 61647.72705439 -60026.33125645 entropy T*S EENTRO = -0.00029072 eigenvalues EBANDS = -2536.40500727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91801200 eV energy without entropy = -417.91772128 energy(sigma->0) = -417.91791509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2541 total energy-change (2. order) :-0.7392664E-05 (-0.1313417E-07) number of electron 674.0000011 magnetization -0.0008436 augmentation part 200.2232076 magnetization -0.0005832 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.121638 electrons x Angstroem Tr[quadrupol] -14249.305291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -3.504464 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14748652 Ewald energy TEWEN = 356809.06531404 -Hartree energ DENC = -406718.48016868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14100066 PAW double counting = 61647.72997325 -60026.33420214 entropy T*S EENTRO = -0.00029067 eigenvalues EBANDS = -2537.13776568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91801939 eV energy without entropy = -417.91772872 energy(sigma->0) = -417.91792250 -------------------------------------------------------------------------------------------------------- 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 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82453 E6 (eV) : -20.0100 E8 (eV) : -17.8145 % 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 392250.35654392065.03531************ -247.04836 -165.56115 129.23997 Hartree402565.08756402383.40997************ -204.81773 -138.75055 94.89188 E(xc) -2991.53122 -2991.39274 -3009.72524 -0.14914 -0.18337 0.10514 Local ************************813580.76610 449.57866 307.68378 -218.80805 n-local 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-.179E+02 -.117E-04 -.196E-04 0.180E-03 ----------------------------------------------------------------------------------------------- -.351E+02 -.123E+02 0.244E+02 0.171E-12 0.711E-14 -.909E-11 0.351E+02 0.123E+02 -.243E+02 0.125E-03 -.132E-03 -.711E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96063 6.34645 0.04939 -0.000536 0.001987 -0.017670 9.57624 8.74902 0.04823 -0.000759 0.002233 -0.017271 8.19079 6.34767 0.05970 -0.001396 0.006453 0.001176 6.80407 8.74782 0.06028 0.002218 0.000928 0.001429 12.34561 3.94595 0.04802 -0.002424 0.002527 -0.028741 10.96178 1.54779 0.04939 0.001190 -0.001104 -0.015661 9.57709 3.94681 0.05212 0.001006 0.003298 -0.011951 2.64565 1.54743 0.04333 0.000691 -0.000315 -0.026815 15.12026 8.74825 0.06109 0.001446 0.002295 0.000857 13.73212 6.34826 0.05410 0.002567 0.004892 -0.016499 12.34613 8.74812 0.05426 0.001003 0.002507 -0.014542 5.41915 6.34747 0.05793 0.003282 0.007634 0.008578 8.19084 1.54710 0.05137 0.001980 0.000686 -0.014550 6.80565 3.94715 0.06032 0.004616 0.003284 -0.010575 5.41795 1.54592 0.05444 0.001328 0.000915 -0.018124 4.03238 3.94557 0.05384 0.000762 0.003671 -0.027005 12.34652 7.14472 2.34489 -0.002047 -0.000532 0.000494 10.95881 4.74286 2.34690 -0.003940 -0.004720 0.002405 9.57322 7.14834 2.34602 0.003988 0.003169 0.009225 13.73372 4.74490 2.33921 -0.001162 -0.001552 -0.004147 10.96019 9.54427 2.34867 -0.001439 -0.001645 0.004615 4.03270 2.34336 2.34339 -0.004207 -0.003786 -0.009629 8.19061 9.54512 2.34172 0.004120 -0.001326 0.007259 12.34523 2.34000 2.34090 -0.008016 -0.010528 -0.009628 8.18486 4.74850 2.35679 -0.001792 -0.002312 0.015317 6.79847 7.14174 2.36646 -0.002193 -0.006128 0.032074 5.41776 4.74609 2.35535 -0.005078 -0.004120 0.010509 15.12275 7.14243 2.35872 -0.003405 -0.008420 0.025170 9.57570 2.34237 2.34644 -0.000734 -0.008271 0.007103 13.73134 9.54319 2.34803 -0.003213 -0.003916 0.012276 6.80241 2.34361 2.34855 0.002108 -0.004310 0.003213 16.50523 9.53392 2.35865 -0.000197 -0.005479 0.014871 5.42166 3.13478 4.60490 -0.012254 -0.017406 -0.016663 4.02654 5.53446 4.60674 -0.008470 -0.018682 -0.018139 2.63302 3.13420 4.58811 -0.013584 -0.011953 -0.023287 12.33882 5.53227 4.59415 -0.007891 -0.008109 -0.009829 6.80729 0.74078 4.60488 0.000671 -0.004719 -0.005196 10.95844 7.93508 4.60303 -0.002085 -0.001801 -0.005997 4.02789 0.73792 4.60120 -0.004175 -0.003320 -0.010186 13.72986 7.94284 4.60450 -0.004996 -0.008931 0.001493 9.57069 5.53385 4.60933 0.001557 -0.008018 -0.003029 8.19486 3.14086 4.60698 0.005521 -0.012368 0.000659 6.79586 5.53900 4.63489 -0.013156 -0.017093 -0.010184 10.95471 3.13630 4.61096 -0.010337 -0.011057 -0.000340 8.18902 7.93909 4.60905 -0.004248 0.001809 -0.000767 1.25327 0.73417 4.60079 -0.004100 -0.013389 0.003997 5.41626 7.91758 4.65169 -0.004489 -0.006711 0.000605 9.57763 0.73781 4.60183 -0.003416 -0.007749 0.009357 6.81269 3.90005 6.90748 -0.012531 -0.025895 -0.005423 5.41535 1.51835 6.90405 -0.013453 -0.014692 -0.006505 4.00654 3.89032 6.86452 -0.006342 -0.013307 -0.026143 8.18688 1.52692 6.91520 0.004385 -0.012164 0.004697 5.40076 6.30222 6.93877 0.002125 -0.004726 0.068802 15.10437 8.74562 6.90337 -0.009645 -0.014317 0.015388 13.69716 6.33165 6.87462 -0.008718 -0.013594 -0.013986 12.33768 8.73457 6.90218 -0.005142 -0.015882 0.002383 2.63844 1.52166 6.90166 -0.015680 -0.014276 -0.009756 12.33440 3.92522 6.90525 -0.011688 -0.009216 -0.010582 10.95652 1.53032 6.90808 -0.004478 -0.009975 0.013351 9.57281 3.92537 6.93747 -0.007979 -0.008414 0.009488 9.56993 8.72656 6.90253 -0.003968 -0.006535 0.006404 8.19932 6.32606 6.91614 0.004170 -0.016891 0.023480 6.80920 8.73731 6.90962 -0.008706 -0.006380 0.023169 10.95157 6.32739 6.90649 -0.006704 -0.003390 0.002905 8.78243 3.21386 9.23333 0.014025 -0.085164 0.175759 8.33657 5.63403 9.04713 -0.008815 0.086051 0.247178 5.61447 5.13499 9.44051 -0.026525 0.247859 0.040301 5.40787 6.71429 9.52336 0.059605 0.116179 0.179368 8.34788 5.72313 10.06879 0.087438 0.034984 -0.069243 5.06411 5.91726 9.08216 0.081267 0.045857 0.070503 8.82708 3.26270 10.24192 0.051280 -0.059568 -0.296512 6.48111 4.10508 10.30364 0.003054 -0.107521 -0.063351 7.84211 4.39015 10.82791 -0.061289 0.082461 -0.207934 ----------------------------------------------------------------------------------- total drift: 0.000194 -0.000448 -0.002314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7425529213 eV energy without entropy= -455.7422622486 energy(sigma->0) = -455.74245603 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.197 7.836 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.836 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.200 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.274 7.197 7.837 44 0.365 0.272 7.200 7.838 45 0.365 0.272 7.202 7.838 46 0.365 0.272 7.198 7.836 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.837 49 0.373 0.215 7.216 7.804 50 0.376 0.215 7.202 7.794 51 0.375 0.214 7.215 7.804 52 0.377 0.218 7.202 7.797 53 0.358 0.245 7.164 7.766 54 0.375 0.213 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.214 7.203 7.793 59 0.376 0.215 7.201 7.793 60 0.378 0.220 7.208 7.807 61 0.376 0.216 7.200 7.793 62 0.381 0.222 7.217 7.819 63 0.374 0.213 7.209 7.796 64 0.376 0.216 7.201 7.793 65 1.114 0.611 0.322 2.047 66 1.107 0.623 0.312 2.042 67 1.107 0.707 0.327 2.141 68 1.175 0.626 0.353 2.153 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.630 0.000 0.782 73 0.517 0.673 0.101 1.291 -------------------------------------------------- tot 29.30 21.41 462.26 512.97 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): 5135.583 User time (sec): 4147.927 System time (sec): 987.656 Elapsed time (sec): 5139.372 Maximum memory used (kb): 218492. Average memory used (kb): N/A Minor page faults: 309509 Major page faults: 6 Voluntary context switches: 3158