vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 10:50:54 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 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 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 12 2.77 4 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80 26 2.81 5 0.908 0.411 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 6 2.77 16 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.81 10 0.908 0.661 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 5 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.80 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 17 2.77 30 2.77 22 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77 24 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.78 2 2.80 8 2.81 24 0.992 0.244 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 22 2.78 32 2.78 46 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 18 2.77 19 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 43 2.78 19 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 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 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 2.77 32 2.78 25 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 30 2.77 21 2.77 29 2.77 27 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.158- 27 2.76 28 2.76 47 2.76 20 2.77 43 2.77 36 2.77 33 2.78 35 2.78 40 2.78 55 2.79 51 2.79 53 2.82 35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 46 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.825 0.576 0.158- 18 2.75 41 2.77 20 2.77 35 2.77 44 2.77 17 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.82 58 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 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 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.78 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 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78 25 2.78 62 2.80 49 2.80 53 2.80 44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 46 2.77 38 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 45 2.77 23 2.77 44 2.77 39 2.77 24 2.78 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 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 29 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.412 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.65 67 2.76 49 2.79 51 2.79 55 2.80 62 2.80 47 2.80 43 2.80 54 2.81 63 2.81 34 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.77 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 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80 51 2.81 56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.909 0.159 0.238- 58 2.76 54 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 43 2.80 53 2.80 49 2.80 41 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.82 65 0.625 0.333 0.318- 71 0.99 60 2.54 66 0.457 0.589 0.312- 69 1.00 62 2.25 67 0.237 0.537 0.325- 70 1.00 68 1.58 53 2.76 68 0.137 0.701 0.329- 70 0.98 67 1.58 53 2.65 69 0.455 0.596 0.346- 66 1.00 70 0.149 0.618 0.313- 68 0.98 67 1.00 71 0.627 0.339 0.352- 65 0.99 72 0.370 0.427 0.355- 73 0.479 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658149550 0.661061050 0.001580400 0.408170570 0.911310510 0.001531440 0.408216070 0.661265130 0.002063790 0.158234440 0.911137770 0.002091060 0.908049990 0.411061110 0.001471130 0.908199980 0.161237430 0.001599890 0.658322160 0.411176260 0.001717250 0.158111680 0.161231160 0.001299480 0.908319960 0.911209530 0.002123710 0.908052160 0.661320540 0.001756880 0.658061300 0.911220840 0.001774730 0.158299450 0.661252440 0.002044760 0.658289850 0.161205330 0.001675650 0.408390450 0.411218470 0.002032400 0.408255700 0.161074550 0.001760960 0.158301810 0.411045600 0.001695240 0.741596140 0.744132490 0.080629640 0.741476200 0.493915780 0.080725760 0.491302730 0.744568380 0.080727450 0.991639730 0.494170860 0.080373900 0.491623550 0.994021520 0.080793240 0.241723970 0.243993750 0.080507470 0.241840270 0.994109910 0.080562440 0.991648380 0.243521830 0.080438060 0.491069040 0.494571330 0.081143190 0.241358890 0.743806100 0.081598900 0.241572670 0.494268320 0.081030260 0.992142240 0.743848020 0.081263650 0.741897390 0.243814440 0.080722350 0.741614910 0.993903880 0.080817570 0.491713680 0.244013200 0.080775700 0.992383040 0.992836640 0.081234130 0.325896270 0.326166410 0.158339350 0.075051160 0.576120980 0.158451360 0.074117530 0.326190450 0.157716430 0.824784440 0.576077560 0.158027610 0.575553990 0.077123940 0.158466080 0.575267540 0.826437300 0.158385560 0.324901600 0.076830910 0.158304920 0.824793670 0.827196850 0.158477050 0.575135330 0.576305170 0.158645180 0.575898500 0.326951310 0.158546060 0.324613720 0.576571130 0.159501620 0.824751250 0.326481930 0.158696310 0.325219560 0.826891980 0.158657700 0.074932600 0.076201940 0.158368060 0.076268160 0.824507980 0.160200730 0.825621250 0.076678570 0.158437800 0.411568170 0.405665870 0.237723680 0.409454300 0.157844710 0.237645400 0.158813290 0.404811610 0.236066420 0.659167560 0.158850890 0.238081030 0.159265080 0.656179100 0.239037380 0.906986120 0.910644440 0.237770120 0.905708550 0.659231300 0.236528650 0.658045130 0.909552680 0.237609300 0.158695590 0.158193870 0.237534680 0.908028810 0.408705770 0.237671600 0.908588780 0.159280020 0.237884510 0.659033880 0.408764480 0.238886890 0.408780270 0.908772840 0.237641500 0.410282740 0.658668420 0.238137260 0.159196100 0.909869390 0.238010990 0.658199340 0.658981070 0.237769590 0.624956780 0.333120790 0.318072500 0.457298060 0.588649830 0.312067710 0.237009340 0.537287750 0.325395050 0.136920000 0.700588040 0.329027650 0.454562450 0.596279780 0.346311820 0.148824440 0.617552250 0.312905230 0.627213980 0.339238620 0.352104680 0.369685070 0.427058380 0.354768810 0.479045840 0.457268970 0.372344660 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) 0.65814955 0.66106105 0.00158040 0.40817057 0.91131051 0.00153144 0.40821607 0.66126513 0.00206379 0.15823444 0.91113777 0.00209106 0.90804999 0.41106111 0.00147113 0.90819998 0.16123743 0.00159989 0.65832216 0.41117626 0.00171725 0.15811168 0.16123116 0.00129948 0.90831996 0.91120953 0.00212371 0.90805216 0.66132054 0.00175688 0.65806130 0.91122084 0.00177473 0.15829945 0.66125244 0.00204476 0.65828985 0.16120533 0.00167565 0.40839045 0.41121847 0.00203240 0.40825570 0.16107455 0.00176096 0.15830181 0.41104560 0.00169524 0.74159614 0.74413249 0.08062964 0.74147620 0.49391578 0.08072576 0.49130273 0.74456838 0.08072745 0.99163973 0.49417086 0.08037390 0.49162355 0.99402152 0.08079324 0.24172397 0.24399375 0.08050747 0.24184027 0.99410991 0.08056244 0.99164838 0.24352183 0.08043806 0.49106904 0.49457133 0.08114319 0.24135889 0.74380610 0.08159890 0.24157267 0.49426832 0.08103026 0.99214224 0.74384802 0.08126365 0.74189739 0.24381444 0.08072235 0.74161491 0.99390388 0.08081757 0.49171368 0.24401320 0.08077570 0.99238304 0.99283664 0.08123413 0.32589627 0.32616641 0.15833935 0.07505116 0.57612098 0.15845136 0.07411753 0.32619045 0.15771643 0.82478444 0.57607756 0.15802761 0.57555399 0.07712394 0.15846608 0.57526754 0.82643730 0.15838556 0.32490160 0.07683091 0.15830492 0.82479367 0.82719685 0.15847705 0.57513533 0.57630517 0.15864518 0.57589850 0.32695131 0.15854606 0.32461372 0.57657113 0.15950162 0.82475125 0.32648193 0.15869631 0.32521956 0.82689198 0.15865770 0.07493260 0.07620194 0.15836806 0.07626816 0.82450798 0.16020073 0.82562125 0.07667857 0.15843780 0.41156817 0.40566587 0.23772368 0.40945430 0.15784471 0.23764540 0.15881329 0.40481161 0.23606642 0.65916756 0.15885089 0.23808103 0.15926508 0.65617910 0.23903738 0.90698612 0.91064444 0.23777012 0.90570855 0.65923130 0.23652865 0.65804513 0.90955268 0.23760930 0.15869559 0.15819387 0.23753468 0.90802881 0.40870577 0.23767160 0.90858878 0.15928002 0.23788451 0.65903388 0.40876448 0.23888689 0.40878027 0.90877284 0.23764150 0.41028274 0.65866842 0.23813726 0.15919610 0.90986939 0.23801099 0.65819934 0.65898107 0.23776959 0.62495678 0.33312079 0.31807250 0.45729806 0.58864983 0.31206771 0.23700934 0.53728775 0.32539505 0.13692000 0.70058804 0.32902765 0.45456245 0.59627978 0.34631182 0.14882444 0.61755225 0.31290523 0.62721398 0.33923862 0.35210468 0.36968507 0.42705838 0.35476881 0.47904584 0.45726897 0.37234466 position of ions in cartesian coordinates (Angst): 10.96139514 6.34720144 0.04591443 9.57714862 8.74998062 0.04449203 8.19153936 6.34916092 0.05995808 6.80517458 8.74832205 0.06075034 12.34615409 3.94681803 0.04273988 10.96293228 1.54812698 0.04648067 9.57808535 3.94792364 0.04989026 2.64674478 1.54806678 0.03775303 15.12169430 8.74901106 0.06169890 13.73347844 6.34969294 0.05104160 12.34716466 8.74911965 0.05156019 5.42066885 6.34903907 0.05940521 8.19202612 1.54781877 0.04868168 6.80735187 3.94832892 0.05904612 5.41919794 1.54656308 0.05116014 4.03368625 3.94666911 0.04925081 12.34706126 7.14481485 2.34248562 10.95866802 4.74235012 2.34527814 9.57450000 7.14900007 2.34532724 13.73361967 4.74479928 2.33505576 10.96088756 9.54413336 2.34723860 4.03253591 2.34271476 2.33893629 8.19205571 9.54498204 2.34053330 12.34425555 2.33818361 2.33691976 8.18606330 4.74864440 2.35740549 6.79917239 7.14168101 2.37064497 5.41824268 4.74573504 2.35412460 15.12326346 7.14208351 2.36090514 9.57691378 2.34099311 2.34517907 13.73186423 9.54300383 2.34794544 6.80425423 2.34290151 2.34672902 16.50618881 9.53275669 2.36004752 5.42126556 3.13169851 4.60014023 4.02578164 5.53164630 4.60339439 2.62995352 3.13192933 4.58204290 12.33775762 5.53122940 4.59108343 6.80864119 0.74050828 4.60382205 10.95924546 7.93506745 4.60148275 4.02805922 0.73769474 4.59913996 13.72992683 7.94236029 4.60414075 9.57118505 5.53341481 4.60902533 8.19736593 3.13923476 4.60614566 6.79515176 5.53596843 4.63390698 10.95376909 3.13472799 4.61051078 8.18950942 7.93943307 4.60938907 1.25319166 0.73165567 4.60097433 5.41619497 7.91654301 4.65421781 9.57864260 0.73623205 4.60300044 6.81180238 3.89501543 6.90644660 5.41458225 1.51555166 6.90417237 4.00479917 3.88681323 6.85829919 8.18870549 1.52521253 6.91682848 5.40325089 6.30032722 6.94461275 15.10377360 8.74358533 6.90779579 13.69591348 6.32963303 6.87172809 12.33773803 8.73310276 6.90312358 2.63638147 1.51890413 6.90095569 12.33286257 3.92420314 6.90493355 10.95639206 1.52933284 6.91111910 9.57260654 3.92476685 6.94024065 9.56984086 8.72561509 6.90405907 8.20005759 6.32422851 6.91846209 6.80880520 8.73614366 6.91479364 10.95041689 6.32723043 6.90778039 8.77547029 3.19847124 9.24077372 8.33316721 5.65194250 9.06632008 5.60612550 5.15878765 9.45351147 5.40169193 6.72672125 9.55904727 8.34513401 5.72520174 10.06119411 5.07337061 5.92945013 9.09065206 8.83440951 3.25721181 10.22949068 6.46603699 4.10041639 10.30689008 7.84597958 4.39048445 10.81751094 -------------------------------------------------------------------------------------------------------- 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 4545 (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) : 0.4232850E+04 (-0.2539442E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14244.476687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008465 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084864 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407140.65385278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33529394 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00220579 eigenvalues EBANDS = 2476.70193301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.84957631 eV energy without entropy = 4232.85178210 energy(sigma->0) = 4232.85031157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4336901E+04 (-0.3933623E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14244.476687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008465 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084864 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407140.65385278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33529394 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00112809 eigenvalues EBANDS = -1860.19985993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.05113893 eV energy without entropy = -104.05001084 energy(sigma->0) = -104.05076290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3226896E+03 (-0.3021018E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14244.476687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008465 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084864 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407140.65385278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33529394 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00925636 eigenvalues EBANDS = -2182.89987323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74076778 eV energy without entropy = -426.75002414 energy(sigma->0) = -426.74385323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8516280E+01 (-0.8406729E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14244.476687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008465 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084864 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407140.65385278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33529394 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01252583 eigenvalues EBANDS = -2191.41942248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25704756 eV energy without entropy = -435.26957338 energy(sigma->0) = -435.26122283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2996355E+00 (-0.2986138E+00) number of electron 674.0000010 magnetization 69.7854605 augmentation part 188.6974883 magnetization 54.6161668 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14244.476687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99226E+01 rms(broyden)= 0.99222E+01 rms(prec ) = 0.99893E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084864 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407140.65385278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33529394 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01277003 eigenvalues EBANDS = -2191.71930213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55668301 eV energy without entropy = -435.56945304 energy(sigma->0) = -435.56093969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9726 total energy-change (2. order) : 0.5661807E+02 (-0.1142362E+02) number of electron 674.0000010 magnetization 66.4038100 augmentation part 198.5221422 magnetization 48.1342650 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.037033 electrons x Angstroem Tr[quadrupol] -14235.586417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.184311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67265E+01 rms(broyden)= 0.67263E+01 rms(prec ) = 0.69080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83665452 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406415.88160983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.74258500 PAW double counting = 52066.37126440 -50357.57920853 entropy T*S EENTRO = 0.00432309 eigenvalues EBANDS = -2777.38825371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.93860945 eV energy without entropy = -378.94293254 energy(sigma->0) = -378.94005048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9883 total energy-change (2. order) :-0.1145580E+03 (-0.1556868E+02) number of electron 674.0000010 magnetization 63.2778469 augmentation part 194.6205475 magnetization 52.7922861 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.499358 electrons x Angstroem Tr[quadrupol] -14259.747495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007295 eV added-field ion interaction -11.424636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89109E+01 rms(broyden)= 0.89106E+01 rms(prec ) = 0.99116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 1.4187 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22045185 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -407238.34459762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96940369 PAW double counting = 57258.12817919 -55595.80163331 entropy T*S EENTRO = -0.00593240 eigenvalues EBANDS = -1997.61807939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.49657240 eV energy without entropy = -493.49064000 energy(sigma->0) = -493.49459493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9775 total energy-change (2. order) : 0.1109504E+03 (-0.5705209E+01) number of electron 674.0000011 magnetization 61.1421515 augmentation part 201.6016471 magnetization 46.4276283 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.178131 electrons x Angstroem Tr[quadrupol] -14247.074400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction 3.543916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30548E+01 rms(broyden)= 0.30545E+01 rms(prec ) = 0.35517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 1.9210 0.6288 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19537096 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406635.91565673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.30849406 PAW double counting = 60438.64072609 -58810.99819731 entropy T*S EENTRO = 0.00979377 eigenvalues EBANDS = -2474.74231565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.54614922 eV energy without entropy = -382.55594299 energy(sigma->0) = -382.54941381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.1266913E+03 (-0.4619775E+01) number of electron 674.0000010 magnetization 59.4650523 augmentation part 197.0128239 magnetization 47.1140058 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.240170 electrons x Angstroem Tr[quadrupol] -14242.427122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.307142 eV added-field ion interaction -35.460967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86911E+01 rms(broyden)= 0.86909E+01 rms(prec ) = 0.11993E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8322 2.1474 0.7274 0.3167 0.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.88427440 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406592.08351843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22242754 PAW double counting = 61325.21817757 -59701.36948466 entropy T*S EENTRO = -0.00523518 eigenvalues EBANDS = -2601.05977452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -509.23749768 eV energy without entropy = -509.23226250 energy(sigma->0) = -509.23575262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.1249293E+03 (-0.2819356E+01) number of electron 674.0000011 magnetization 58.1707570 augmentation part 201.3764400 magnetization 40.6420690 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.567093 electrons x Angstroem Tr[quadrupol] -14249.539605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009408 eV added-field ion interaction 14.666317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33556E+01 rms(broyden)= 0.33552E+01 rms(prec ) = 0.38273E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7498 2.2105 0.7649 0.3799 0.2880 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30929185 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406704.07657867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.49104288 PAW double counting = 62026.37734552 -60408.87334688 entropy T*S EENTRO = 0.00251882 eigenvalues EBANDS = -2412.49407644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.30816731 eV energy without entropy = -384.31068614 energy(sigma->0) = -384.30900692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9759 total energy-change (2. order) : 0.8544129E+01 (-0.5931489E+00) number of electron 674.0000011 magnetization 57.3701887 augmentation part 201.2270251 magnetization 40.5805221 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.167399 electrons x Angstroem Tr[quadrupol] -14248.365240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000820 eV added-field ion interaction -4.329318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17185E+01 rms(broyden)= 0.17184E+01 rms(prec ) = 0.19344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 2.0126 0.7326 0.7326 0.3172 0.3172 0.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32224584 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406716.43682346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.43076777 PAW double counting = 62257.93097991 -60641.55659884 entropy T*S EENTRO = 0.00348795 eigenvalues EBANDS = -2369.41373285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76403809 eV energy without entropy = -375.76752604 energy(sigma->0) = -375.76520074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.4296373E+01 (-0.4979637E+00) number of electron 674.0000011 magnetization 55.9651049 augmentation part 200.9355938 magnetization 39.5676713 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.253724 electrons x Angstroem Tr[quadrupol] -14247.183783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001883 eV added-field ion interaction -5.047857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13650E+01 rms(broyden)= 0.13649E+01 rms(prec ) = 0.14586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 2.0188 0.7696 0.7696 0.5598 0.3153 0.3153 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60264335 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406700.65545182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50195650 PAW double counting = 61805.45860957 -60182.67126857 entropy T*S EENTRO = -0.00650889 eigenvalues EBANDS = -2392.24602701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.06041128 eV energy without entropy = -380.05390239 energy(sigma->0) = -380.05824165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.2793885E+01 (-0.1675274E+00) number of electron 674.0000011 magnetization 53.9564276 augmentation part 200.7439860 magnetization 38.2869378 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.142811 electrons x Angstroem Tr[quadrupol] -14247.954184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction -2.841222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13489E+01 rms(broyden)= 0.13489E+01 rms(prec ) = 0.14315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 2.1172 1.0629 0.6503 0.6503 0.3438 0.3438 0.1048 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81056478 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406728.21204881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.36375065 PAW double counting = 61853.91898112 -60230.92279532 entropy T*S EENTRO = -0.00518208 eigenvalues EBANDS = -2367.76320230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85429636 eV energy without entropy = -382.84911428 energy(sigma->0) = -382.85256900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) :-0.4129084E+00 (-0.5222234E-01) number of electron 674.0000011 magnetization 51.8495810 augmentation part 200.5614928 magnetization 35.9074551 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.127404 electrons x Angstroem Tr[quadrupol] -14249.416234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction -1.014207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94198E+00 rms(broyden)= 0.94196E+00 rms(prec ) = 0.97174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6920 2.1676 1.1140 0.6834 0.6834 0.5907 0.3167 0.3167 0.1048 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63770107 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406772.89763216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.45261624 PAW double counting = 62050.21834517 -60429.05950565 entropy T*S EENTRO = -0.01054855 eigenvalues EBANDS = -2322.56381647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26720476 eV energy without entropy = -383.25665621 energy(sigma->0) = -383.26368858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.2948540E+01 (-0.5343695E-01) number of electron 674.0000011 magnetization 48.1184722 augmentation part 200.4895296 magnetization 32.4492763 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.174626 electrons x Angstroem Tr[quadrupol] -14249.945772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000892 eV added-field ion interaction -8.163367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88944E+00 rms(broyden)= 0.88943E+00 rms(prec ) = 0.92606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 2.1695 1.1169 1.1169 0.6379 0.6379 0.1048 0.3214 0.3214 0.3294 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48812390 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406802.66504102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29981773 PAW double counting = 62086.80543307 -60466.42125477 entropy T*S EENTRO = -0.00402590 eigenvalues EBANDS = -2285.67443288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.21574427 eV energy without entropy = -386.21171837 energy(sigma->0) = -386.21440230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.4815172E+01 (-0.1232559E+00) number of electron 674.0000011 magnetization 43.6478303 augmentation part 200.3765777 magnetization 28.8663837 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.175693 electrons x Angstroem Tr[quadrupol] -14251.280538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction -2.971215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80249E+00 rms(broyden)= 0.80247E+00 rms(prec ) = 0.86084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7560 2.0516 2.0516 1.1829 0.6323 0.5814 0.5814 0.3261 0.3261 0.1048 0.2657 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68026484 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406838.88602049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.50885686 PAW double counting = 61978.41671630 -60357.67738724 entropy T*S EENTRO = -0.00454010 eigenvalues EBANDS = -2257.02444238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.03091662 eV energy without entropy = -391.02637652 energy(sigma->0) = -391.02940325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.5464574E+01 (-0.1972714E+00) number of electron 674.0000011 magnetization 36.9372202 augmentation part 200.2198504 magnetization 23.2330751 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.228009 electrons x Angstroem Tr[quadrupol] -14251.866704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001521 eV added-field ion interaction -10.658868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63534E+00 rms(broyden)= 0.63532E+00 rms(prec ) = 0.67474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8687 3.0646 2.6240 1.1094 0.7935 0.6224 0.6224 0.3686 0.3253 0.3253 0.1048 0.2560 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.99199451 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406867.54108568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.25502474 PAW double counting = 61750.74940429 -60128.26342830 entropy T*S EENTRO = -0.01379473 eigenvalues EBANDS = -2224.62924125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.49549084 eV energy without entropy = -396.48169611 energy(sigma->0) = -396.49089259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12693 total energy-change (2. order) :-0.6601647E+01 (-0.3798744E+00) number of electron 674.0000011 magnetization 34.8569170 augmentation part 200.0981140 magnetization 23.6458247 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.244567 electrons x Angstroem Tr[quadrupol] -14252.697075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001750 eV added-field ion interaction -12.892335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67347E+00 rms(broyden)= 0.67346E+00 rms(prec ) = 0.68999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 3.8438 2.4578 1.0121 0.9283 0.6057 0.6057 0.1048 0.4117 0.3365 0.3365 0.3391 0.2565 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75829876 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406890.38092019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.42471321 PAW double counting = 61477.57033032 -59852.82751726 entropy T*S EENTRO = -0.02070112 eigenvalues EBANDS = -2204.57697698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.09713768 eV energy without entropy = -403.07643656 energy(sigma->0) = -403.09023731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.1394340E+01 (-0.4797841E-01) number of electron 674.0000011 magnetization 32.2609001 augmentation part 200.0699948 magnetization 21.9216755 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.261539 electrons x Angstroem Tr[quadrupol] -14252.779211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002001 eV added-field ion interaction -14.567348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65303E+00 rms(broyden)= 0.65302E+00 rms(prec ) = 0.67445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 4.3718 2.4109 0.9896 0.9896 0.6074 0.6074 0.4770 0.4770 0.1048 0.3125 0.3125 0.2808 0.2363 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.08303448 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406890.19402635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.61934809 PAW double counting = 61458.29395120 -59833.46114494 entropy T*S EENTRO = -0.01447681 eigenvalues EBANDS = -2203.77379912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49147786 eV energy without entropy = -404.47700105 energy(sigma->0) = -404.48665226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.2207399E+01 (-0.6335521E-01) number of electron 674.0000011 magnetization 25.4910998 augmentation part 200.0418228 magnetization 15.9770392 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.268728 electrons x Angstroem Tr[quadrupol] -14252.868396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002113 eV added-field ion interaction -13.364209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61101E+00 rms(broyden)= 0.61100E+00 rms(prec ) = 0.64035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 6.4212 2.2781 1.0638 1.0638 0.9195 0.6611 0.6611 0.6027 0.3505 0.3227 0.3227 0.1048 0.2561 0.2074 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28606189 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406885.51057587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.95501944 PAW double counting = 61447.96304339 -59823.13577982 entropy T*S EENTRO = -0.00502268 eigenvalues EBANDS = -2210.20725897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.69887701 eV energy without entropy = -406.69385433 energy(sigma->0) = -406.69720279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13447 total energy-change (2. order) :-0.3848450E+01 (-0.2446222E+00) number of electron 674.0000011 magnetization 21.3945837 augmentation part 200.0223672 magnetization 14.3634374 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.278365 electrons x Angstroem Tr[quadrupol] -14252.867992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002267 eV added-field ion interaction -13.843467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57707E+00 rms(broyden)= 0.57706E+00 rms(prec ) = 0.59736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 8.3192 2.1895 1.3553 1.3553 0.9379 0.6572 0.6572 0.6025 0.1048 0.3889 0.3231 0.3231 0.2861 0.2606 0.2070 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.80664958 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406865.31876932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85435452 PAW double counting = 61435.48175094 -59810.85694890 entropy T*S EENTRO = -0.02610606 eigenvalues EBANDS = -2230.44389339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54732702 eV energy without entropy = -410.52122097 energy(sigma->0) = -410.53862500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.1893412E+01 (-0.7009981E-01) number of electron 674.0000011 magnetization 19.5509426 augmentation part 200.0024485 magnetization 14.6899428 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.231248 electrons x Angstroem Tr[quadrupol] -14252.858786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001564 eV added-field ion interaction -9.430404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58745E+00 rms(broyden)= 0.58744E+00 rms(prec ) = 0.59404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1232 8.9421 2.1962 1.4261 1.4261 0.8935 0.6633 0.6633 0.6133 0.3918 0.3232 0.3232 0.1048 0.2596 0.2596 0.2162 0.2072 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22041427 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406843.91820769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01749447 PAW double counting = 61440.98165224 -59816.66528092 entropy T*S EENTRO = -0.02968400 eigenvalues EBANDS = -2256.00276274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44073878 eV energy without entropy = -412.41105478 energy(sigma->0) = -412.43084412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.1095081E+01 (-0.1212302E-01) number of electron 674.0000011 magnetization 18.6921639 augmentation part 200.0105730 magnetization 14.7093940 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224886 electrons x Angstroem Tr[quadrupol] -14252.690220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction -8.499968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58089E+00 rms(broyden)= 0.58089E+00 rms(prec ) = 0.58464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 8.9673 2.1983 1.4272 1.4272 0.8927 0.6637 0.6637 0.6138 0.3908 0.3230 0.3230 0.1048 0.2586 0.2586 0.2064 0.2064 0.1766 0.0375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15093596 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406831.79657555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88986108 PAW double counting = 61419.96648581 -59795.63573003 entropy T*S EENTRO = -0.02244046 eigenvalues EBANDS = -2269.04399255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53582015 eV energy without entropy = -413.51337969 energy(sigma->0) = -413.52833999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.4151040E+00 (-0.3551332E-02) number of electron 674.0000011 magnetization 17.0997192 augmentation part 200.0166678 magnetization 13.4911987 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.225800 electrons x Angstroem Tr[quadrupol] -14252.575584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction -8.534520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57614E+00 rms(broyden)= 0.57614E+00 rms(prec ) = 0.58009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 9.2569 2.2082 1.4283 1.4283 0.9122 0.6645 0.6645 0.6147 0.3842 0.3842 0.3920 0.3231 0.3231 0.1048 0.2750 0.2649 0.2070 0.1989 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11637192 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406826.49330977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47512352 PAW double counting = 61402.04343614 -59777.62628276 entropy T*S EENTRO = -0.01898707 eigenvalues EBANDS = -2274.40291172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95092414 eV energy without entropy = -413.93193707 energy(sigma->0) = -413.94459512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.2850857E+00 (-0.4734627E-02) number of electron 674.0000011 magnetization 13.8257720 augmentation part 200.0143474 magnetization 10.8830376 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223945 electrons x Angstroem Tr[quadrupol] -14252.429897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction -8.464408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57805E+00 rms(broyden)= 0.57805E+00 rms(prec ) = 0.58275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 10.2663 2.2114 1.4023 1.4023 0.8995 0.8995 0.9604 0.6594 0.6594 0.6201 0.4174 0.1048 0.3248 0.3248 0.2947 0.2947 0.2526 0.2069 0.1910 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18650778 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406818.91149458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17609772 PAW double counting = 61382.71819735 -59758.24917152 entropy T*S EENTRO = -0.01023008 eigenvalues EBANDS = -2282.10155208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23600981 eV energy without entropy = -414.22577973 energy(sigma->0) = -414.23259979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.4736121E+00 (-0.1248456E-01) number of electron 674.0000011 magnetization 9.0835969 augmentation part 200.0166101 magnetization 7.1264432 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.205316 electrons x Angstroem Tr[quadrupol] -14252.156052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction -7.760290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51908E+00 rms(broyden)= 0.51908E+00 rms(prec ) = 0.52322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 12.6653 2.1665 1.7287 1.7287 1.1533 1.1533 0.8290 0.6629 0.6629 0.6214 0.5414 0.1048 0.3751 0.3234 0.3234 0.3315 0.2544 0.2544 0.2070 0.1915 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89085951 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406804.26098531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65263291 PAW double counting = 61361.24391064 -59736.82211625 entropy T*S EENTRO = 0.00951573 eigenvalues EBANDS = -2297.37907471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70962188 eV energy without entropy = -414.71913761 energy(sigma->0) = -414.71279379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12399 total energy-change (2. order) :-0.4583196E+00 (-0.1312293E-01) number of electron 674.0000011 magnetization 7.1515799 augmentation part 200.0367633 magnetization 5.7712692 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.162899 electrons x Angstroem Tr[quadrupol] -14251.501367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -4.698958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37347E+00 rms(broyden)= 0.37346E+00 rms(prec ) = 0.38362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 14.6744 2.0846 1.7854 1.7854 1.3014 1.3014 0.7261 0.7261 0.7302 0.6129 0.6129 0.4931 0.1048 0.3235 0.3235 0.3603 0.2965 0.2586 0.2444 0.2070 0.1915 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95264846 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406775.17442201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00171036 PAW double counting = 61368.11026107 -59744.07458893 entropy T*S EENTRO = 0.00985167 eigenvalues EBANDS = -2328.94903769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16794147 eV energy without entropy = -415.17779314 energy(sigma->0) = -415.17122536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.3830665E+00 (-0.5033185E-02) number of electron 674.0000011 magnetization 6.6466076 augmentation part 200.0637804 magnetization 5.5981830 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.151448 electrons x Angstroem Tr[quadrupol] -14250.849856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000671 eV added-field ion interaction -3.916800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36678E+00 rms(broyden)= 0.36678E+00 rms(prec ) = 0.38824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 16.1608 1.9990 1.8099 1.8099 1.4703 1.4703 0.8343 0.8343 0.7332 0.6309 0.6309 0.5237 0.3670 0.3236 0.3236 0.1048 0.3022 0.2655 0.2526 0.2072 0.1909 0.2003 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73491257 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406749.83231189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42607215 PAW double counting = 61414.47594844 -59791.00303829 entropy T*S EENTRO = 0.00799248 eigenvalues EBANDS = -2354.31621899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55100794 eV energy without entropy = -415.55900042 energy(sigma->0) = -415.55367210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.4533358E+00 (-0.4080480E-02) number of electron 674.0000011 magnetization 6.1271629 augmentation part 200.1021497 magnetization 5.0518244 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.145401 electrons x Angstroem Tr[quadrupol] -14250.253040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction -2.458930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25701E+00 rms(broyden)= 0.25700E+00 rms(prec ) = 0.27320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 18.9536 2.0404 2.0404 1.8210 1.6816 1.6816 0.9258 0.9258 0.6420 0.6420 0.6815 0.6080 0.4617 0.3691 0.3237 0.3237 0.1048 0.3141 0.2568 0.2496 0.2069 0.1914 0.1673 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19283511 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406724.51352276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75687512 PAW double counting = 61476.74377057 -59853.92387254 entropy T*S EENTRO = 0.00757466 eigenvalues EBANDS = -2380.22363954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00434377 eV energy without entropy = -416.01191844 energy(sigma->0) = -416.00686866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.5411534E+00 (-0.3951099E-02) number of electron 674.0000011 magnetization 4.9076685 augmentation part 200.1616641 magnetization 3.8617829 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.122282 electrons x Angstroem Tr[quadrupol] -14249.401210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -0.973428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19034E+00 rms(broyden)= 0.19034E+00 rms(prec ) = 0.20036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 20.7539 2.1511 2.1511 1.9155 1.9155 1.5461 0.9612 0.9612 0.6567 0.6567 0.6427 0.6427 0.5619 0.1048 0.4054 0.3237 0.3237 0.3369 0.3068 0.2582 0.2482 0.2069 0.1915 0.1673 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67851802 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406691.77971757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94534755 PAW double counting = 61542.35167984 -59920.34813925 entropy T*S EENTRO = 0.00808704 eigenvalues EBANDS = -2413.35690836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54549713 eV energy without entropy = -416.55358417 energy(sigma->0) = -416.54819281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.3049698E+00 (-0.1937435E-02) number of electron 674.0000011 magnetization 3.9136866 augmentation part 200.1983961 magnetization 3.0930956 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.098654 electrons x Angstroem Tr[quadrupol] -14248.746066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -0.490991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13600E+00 rms(broyden)= 0.13600E+00 rms(prec ) = 0.14161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 21.6761 2.1086 2.1086 2.0671 2.0671 1.4900 0.9667 0.9667 0.7112 0.7112 0.6656 0.6656 0.5818 0.4662 0.1048 0.3237 0.3237 0.3590 0.3133 0.2840 0.2573 0.2489 0.2069 0.1914 0.1673 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16110741 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406667.40440885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44294052 PAW double counting = 61565.61664002 -59944.04827605 entropy T*S EENTRO = 0.00604985 eigenvalues EBANDS = -2437.58015543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85046694 eV energy without entropy = -416.85651679 energy(sigma->0) = -416.85248356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) :-0.1805752E+00 (-0.1240749E-02) number of electron 674.0000011 magnetization 3.1237388 augmentation part 200.2246404 magnetization 2.5137074 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.049238 electrons x Angstroem Tr[quadrupol] -14248.205407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -2.154862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10956E+00 rms(broyden)= 0.10955E+00 rms(prec ) = 0.11900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 22.1579 2.4307 2.4307 1.8474 1.8474 1.4680 0.9748 0.9748 0.7994 0.7994 0.6487 0.6487 0.5813 0.5156 0.1048 0.3804 0.3237 0.3237 0.3278 0.3067 0.2577 0.2494 0.2070 0.2153 0.1915 0.1673 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49745052 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406651.57673661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14333514 PAW double counting = 61576.23078922 -59954.91100430 entropy T*S EENTRO = 0.00341507 eigenvalues EBANDS = -2451.37392680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03104217 eV energy without entropy = -417.03445723 energy(sigma->0) = -417.03218052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.9150172E-01 (-0.8266399E-03) number of electron 674.0000011 magnetization 2.2993083 augmentation part 200.2408111 magnetization 1.8594968 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.026084 electrons x Angstroem Tr[quadrupol] -14247.838442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.530647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87707E-01 rms(broyden)= 0.87704E-01 rms(prec ) = 0.93522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 22.4494 2.5716 2.5716 1.7768 1.7768 1.4618 1.0485 1.0485 0.8063 0.8063 0.6472 0.6472 0.5743 0.5743 0.4623 0.1048 0.3237 0.3237 0.3563 0.3080 0.2940 0.2577 0.2479 0.2070 0.1915 0.1673 0.1715 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12171617 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406639.06866299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96342914 PAW double counting = 61586.89420220 -59965.77883642 entropy T*S EENTRO = 0.00169125 eigenvalues EBANDS = -2464.21171883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12254389 eV energy without entropy = -417.12423514 energy(sigma->0) = -417.12310764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.9687154E-01 (-0.7351968E-03) number of electron 674.0000011 magnetization 1.6152298 augmentation part 200.2478216 magnetization 1.3492759 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.023819 electrons x Angstroem Tr[quadrupol] -14247.355780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.539862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80875E-01 rms(broyden)= 0.80873E-01 rms(prec ) = 0.86475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 22.7824 2.7001 2.7001 1.6449 1.6449 1.5531 1.2220 1.2220 0.7770 0.7770 0.6490 0.6490 0.7313 0.5977 0.5977 0.1048 0.3888 0.3236 0.3236 0.3438 0.3101 0.2672 0.2568 0.2488 0.2069 0.1915 0.1723 0.1675 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11250475 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406624.97271938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79853677 PAW double counting = 61592.41133352 -59971.40587775 entropy T*S EENTRO = -0.00058752 eigenvalues EBANDS = -2478.11824141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21941543 eV energy without entropy = -417.21882791 energy(sigma->0) = -417.21921959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.7696649E-01 (-0.7503673E-03) number of electron 674.0000011 magnetization 0.7593375 augmentation part 200.2415206 magnetization 0.6360775 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.031307 electrons x Angstroem Tr[quadrupol] -14246.951876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.024003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60761E-01 rms(broyden)= 0.60759E-01 rms(prec ) = 0.64783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.3900 2.8503 2.8503 2.0826 1.4051 1.4051 1.1801 1.1413 1.1413 0.8127 0.8127 0.6517 0.6517 0.5918 0.5918 0.4878 0.1048 0.3236 0.3236 0.3641 0.3248 0.3095 0.2609 0.2546 0.2484 0.2069 0.1915 0.1720 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62835113 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406614.17150482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72009722 PAW double counting = 61577.59700108 -59956.39340848 entropy T*S EENTRO = -0.00061464 eigenvalues EBANDS = -2488.63193900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29638192 eV energy without entropy = -417.29576728 energy(sigma->0) = -417.29617704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.7266230E-01 (-0.8304203E-03) number of electron 674.0000011 magnetization -0.2312428 augmentation part 200.2375540 magnetization -0.1782263 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.028366 electrons x Angstroem Tr[quadrupol] -14246.533374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.749224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50754E-01 rms(broyden)= 0.50752E-01 rms(prec ) = 0.52371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 24.0779 3.0099 3.0099 2.1639 1.5462 1.5462 1.5970 1.0961 1.0961 0.8423 0.8423 0.6518 0.6518 0.6511 0.5824 0.5824 0.1048 0.4029 0.3236 0.3236 0.3582 0.3112 0.3112 0.2575 0.2483 0.2483 0.2069 0.1915 0.1719 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90313528 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406600.96594934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63163126 PAW double counting = 61565.65374702 -59944.29454769 entropy T*S EENTRO = -0.00078931 eigenvalues EBANDS = -2502.25190704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36904422 eV energy without entropy = -417.36825492 energy(sigma->0) = -417.36878112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11751 total energy-change (2. order) :-0.1000875E+00 (-0.1313297E-02) number of electron 674.0000011 magnetization -0.4572418 augmentation part 200.2365819 magnetization -0.2173473 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.033863 electrons x Angstroem Tr[quadrupol] -14246.008142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.987145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64028E-01 rms(broyden)= 0.64027E-01 rms(prec ) = 0.66968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.2741 3.7887 2.4468 2.4468 1.5394 1.5394 1.6260 1.1924 1.1924 0.8468 0.8468 0.6519 0.6519 0.6401 0.6003 0.6003 0.4409 0.1048 0.3236 0.3236 0.3528 0.3528 0.3143 0.2869 0.2585 0.2477 0.2452 0.2069 0.1915 0.1719 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66520509 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406584.96890321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49566889 PAW double counting = 61566.36881029 -59944.97049517 entropy T*S EENTRO = -0.00023950 eigenvalues EBANDS = -2518.01481371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46913172 eV energy without entropy = -417.46889221 energy(sigma->0) = -417.46905188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) :-0.4256172E-01 (-0.4131928E-03) number of electron 674.0000011 magnetization -0.4605552 augmentation part 200.2359829 magnetization -0.1904053 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.042049 electrons x Angstroem Tr[quadrupol] -14245.818535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -2.342074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60411E-01 rms(broyden)= 0.60411E-01 rms(prec ) = 0.62940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 24.3372 4.6379 2.5039 2.5039 1.6376 1.4777 1.4777 1.3059 1.3059 0.8727 0.8727 0.6556 0.6556 0.6419 0.6419 0.5757 0.5757 0.3910 0.3675 0.3236 0.3236 0.1048 0.3089 0.3094 0.2580 0.2485 0.2485 0.2069 0.1915 0.1719 0.1672 0.1672 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31025732 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406579.40032398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44902314 PAW double counting = 61566.06875664 -59944.63623452 entropy T*S EENTRO = 0.00022953 eigenvalues EBANDS = -2523.25903717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51169344 eV energy without entropy = -417.51192297 energy(sigma->0) = -417.51176995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.7065709E-01 (-0.5971813E-03) number of electron 674.0000011 magnetization -0.2747244 augmentation part 200.2336835 magnetization -0.0290813 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.056243 electrons x Angstroem Tr[quadrupol] -14245.657694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -2.964824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46410E-01 rms(broyden)= 0.46409E-01 rms(prec ) = 0.47995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 24.2807 5.1784 2.6253 2.6253 1.4802 1.4802 1.5608 1.3716 1.3716 0.9011 0.9011 0.6578 0.6578 0.6795 0.6795 0.5667 0.5667 0.4584 0.1048 0.3236 0.3236 0.3691 0.3597 0.3090 0.3004 0.2579 0.2478 0.2478 0.2069 0.1915 0.1719 0.1671 0.1671 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68746619 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406575.22893445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39224972 PAW double counting = 61563.78361026 -59942.26853605 entropy T*S EENTRO = 0.00016274 eigenvalues EBANDS = -2526.90400452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58235053 eV energy without entropy = -417.58251326 energy(sigma->0) = -417.58240477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11801 total energy-change (2. order) :-0.5454161E-01 (-0.5874628E-03) number of electron 674.0000011 magnetization -0.2083659 augmentation part 200.2293648 magnetization -0.0331045 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.072229 electrons x Angstroem Tr[quadrupol] -14245.561049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -3.592030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27986E-01 rms(broyden)= 0.27985E-01 rms(prec ) = 0.28563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 24.3508 5.9508 2.6453 2.6453 1.4698 1.4698 1.5631 1.5631 1.4616 0.9173 0.9173 0.7518 0.7518 0.6559 0.6559 0.5978 0.5978 0.5936 0.1048 0.4023 0.3236 0.3236 0.3673 0.3114 0.3114 0.2754 0.2579 0.2472 0.2472 0.2069 0.1915 0.1719 0.1673 0.1673 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06020040 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406573.24938673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36530911 PAW double counting = 61560.14536003 -59938.52589947 entropy T*S EENTRO = -0.00001273 eigenvalues EBANDS = -2528.38809834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63689213 eV energy without entropy = -417.63687940 energy(sigma->0) = -417.63688789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.6106942E-01 (-0.4275215E-03) number of electron 674.0000011 magnetization -0.2316146 augmentation part 200.2274844 magnetization -0.1041890 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.087493 electrons x Angstroem Tr[quadrupol] -14245.460681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -4.090088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20296E-01 rms(broyden)= 0.20296E-01 rms(prec ) = 0.21668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 24.5398 7.1395 2.7071 2.7071 1.8215 1.8215 1.4755 1.4755 1.2629 0.9124 0.9124 0.8159 0.8159 0.6548 0.6548 0.6673 0.6673 0.5931 0.5178 0.1048 0.3236 0.3236 0.3854 0.3649 0.3106 0.3106 0.2659 0.2578 0.2486 0.2456 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56207161 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406570.74645416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31122139 PAW double counting = 61561.95432861 -59940.32410081 entropy T*S EENTRO = -0.00024865 eigenvalues EBANDS = -2530.41041515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69796156 eV energy without entropy = -417.69771290 energy(sigma->0) = -417.69787867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.5921998E-01 (-0.3048638E-03) number of electron 674.0000011 magnetization -0.2139318 augmentation part 200.2275389 magnetization -0.1052640 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.097864 electrons x Angstroem Tr[quadrupol] -14245.382445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction -4.282923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18234E-01 rms(broyden)= 0.18234E-01 rms(prec ) = 0.20373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6037 24.6936 8.7787 2.8872 2.8872 1.8857 1.8857 1.5141 1.5141 1.2013 0.9869 0.9869 0.7900 0.7900 0.6555 0.6555 0.7422 0.7422 0.5947 0.5947 0.1048 0.3949 0.3236 0.3236 0.3676 0.3367 0.3083 0.3083 0.2625 0.2571 0.2486 0.2455 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36918012 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406568.36490484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24994359 PAW double counting = 61563.89196244 -59942.27993609 entropy T*S EENTRO = -0.00021704 eigenvalues EBANDS = -2532.57884532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75718154 eV energy without entropy = -417.75696449 energy(sigma->0) = -417.75710919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) :-0.9512745E-01 (-0.3664019E-03) number of electron 674.0000011 magnetization -0.1134457 augmentation part 200.2290934 magnetization -0.0338670 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.107995 electrons x Angstroem Tr[quadrupol] -14245.322628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -4.404085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13958E-01 rms(broyden)= 0.13958E-01 rms(prec ) = 0.14678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6264 24.5533 10.2490 3.0320 3.0320 2.1472 1.5312 1.5312 1.4525 1.4525 1.0285 1.0285 1.0307 0.7835 0.7835 0.6555 0.6555 0.6381 0.6111 0.6111 0.4944 0.1048 0.3879 0.3685 0.3236 0.3236 0.3132 0.3132 0.2902 0.2587 0.2549 0.2490 0.2447 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24795743 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406566.44763824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15614676 PAW double counting = 61565.26194842 -59943.66599044 entropy T*S EENTRO = -0.00025917 eigenvalues EBANDS = -2534.36010934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85230898 eV energy without entropy = -417.85204981 energy(sigma->0) = -417.85222259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.5364307E-01 (-0.1068397E-03) number of electron 674.0000011 magnetization -0.0316932 augmentation part 200.2297549 magnetization 0.0116465 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116090 electrons x Angstroem Tr[quadrupol] -14245.347027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -4.041474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87527E-02 rms(broyden)= 0.87522E-02 rms(prec ) = 0.92241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 24.4037 11.2824 3.1272 3.1272 2.3761 1.5246 1.5246 1.5272 1.5272 1.0360 1.0360 1.0375 0.8107 0.8107 0.6553 0.6553 0.6364 0.6364 0.6056 0.5442 0.1048 0.3937 0.3236 0.3236 0.3730 0.3607 0.3107 0.3107 0.2714 0.2580 0.2530 0.2488 0.2450 0.2069 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61051487 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406566.40045808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10625840 PAW double counting = 61567.17664253 -59945.60241497 entropy T*S EENTRO = -0.00027969 eigenvalues EBANDS = -2534.75185071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90595206 eV energy without entropy = -417.90567237 energy(sigma->0) = -417.90585883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.1779790E-01 (-0.3488553E-04) number of electron 674.0000011 magnetization -0.0156363 augmentation part 200.2307848 magnetization 0.0017755 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.121489 electrons x Angstroem Tr[quadrupol] -14245.371322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -3.866925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48945E-02 rms(broyden)= 0.48941E-02 rms(prec ) = 0.53444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6242 24.3791 11.6289 3.1652 3.1652 2.4326 1.6130 1.6130 1.5194 1.5194 1.0616 1.0342 1.0342 0.8259 0.8259 0.6556 0.6556 0.6626 0.6626 0.6138 0.5480 0.5480 0.1048 0.3915 0.3711 0.3236 0.3236 0.3347 0.3083 0.3083 0.2069 0.2685 0.2579 0.2482 0.2482 0.2435 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78502593 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406566.84694591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08981557 PAW double counting = 61568.81919316 -59947.27225641 entropy T*S EENTRO = -0.00034883 eigenvalues EBANDS = -2534.45386906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92374996 eV energy without entropy = -417.92340113 energy(sigma->0) = -417.92363368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8975 total energy-change (2. order) :-0.3197181E-02 (-0.9599460E-05) number of electron 674.0000011 magnetization -0.0041269 augmentation part 200.2314793 magnetization 0.0072574 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124194 electrons x Angstroem Tr[quadrupol] -14245.395481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -3.582489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34461E-02 rms(broyden)= 0.34459E-02 rms(prec ) = 0.40272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 24.3510 11.8623 3.1757 3.1757 2.4474 1.7564 1.7564 1.5130 1.5130 1.1979 1.0671 1.0671 0.8448 0.8448 0.6555 0.6555 0.7104 0.7104 0.6704 0.5886 0.5886 0.1048 0.3937 0.3937 0.3236 0.3236 0.3620 0.3135 0.3135 0.3018 0.2069 0.2641 0.2577 0.2484 0.2474 0.2430 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06944323 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406567.13824651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08643346 PAW double counting = 61568.94116682 -59947.40559737 entropy T*S EENTRO = -0.00036906 eigenvalues EBANDS = -2534.43541329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92694714 eV energy without entropy = -417.92657808 energy(sigma->0) = -417.92682412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1324871E-02 (-0.7230093E-05) number of electron 674.0000011 magnetization 0.0072187 augmentation part 200.2316242 magnetization 0.0135136 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.126879 electrons x Angstroem Tr[quadrupol] -14245.444601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -2.902827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22995E-02 rms(broyden)= 0.22993E-02 rms(prec ) = 0.24603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 24.3074 11.9505 3.1850 3.1850 2.5120 1.8688 1.8688 1.5109 1.5109 1.2743 1.1121 1.1121 0.8653 0.8653 0.7320 0.7320 0.6556 0.6556 0.6923 0.6040 0.6040 0.4927 0.1048 0.3236 0.3236 0.3952 0.3786 0.3626 0.3121 0.3121 0.2977 0.2069 0.2643 0.2578 0.2478 0.2478 0.2429 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74908476 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406567.69733877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08663146 PAW double counting = 61568.00601648 -59946.47271983 entropy T*S EENTRO = -0.00038081 eigenvalues EBANDS = -2534.55520089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92827201 eV energy without entropy = -417.92789120 energy(sigma->0) = -417.92814507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7334 total energy-change (2. order) :-0.3055642E-03 (-0.1879760E-05) number of electron 674.0000011 magnetization 0.0196592 augmentation part 200.2314820 magnetization 0.0223049 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.130488 electrons x Angstroem Tr[quadrupol] -14245.207347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction -7.657317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28881E-02 rms(broyden)= 0.28879E-02 rms(prec ) = 0.39649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 24.2817 12.0251 3.0594 3.0594 2.6984 1.9565 1.9565 1.5139 1.5139 1.3498 1.1471 1.1471 0.8794 0.8794 0.7979 0.7979 0.6554 0.6554 0.6638 0.6249 0.6249 0.5615 0.1048 0.4080 0.3766 0.3766 0.3236 0.3236 0.3379 0.3087 0.3087 0.2913 0.2069 0.2630 0.2576 0.2483 0.2470 0.2427 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.99456805 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406568.07808087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08701375 PAW double counting = 61567.95600741 -59946.42775775 entropy T*S EENTRO = -0.00040249 eigenvalues EBANDS = -2529.41556127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92857757 eV energy without entropy = -417.92817508 energy(sigma->0) = -417.92844341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7084 total energy-change (2. order) :-0.3416185E-03 (-0.1546558E-05) number of electron 674.0000011 magnetization 0.0171004 augmentation part 200.2312171 magnetization 0.0157695 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.134982 electrons x Angstroem Tr[quadrupol] -14245.089202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -10.337456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34220E-02 rms(broyden)= 0.34219E-02 rms(prec ) = 0.50006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 24.3025 12.0650 2.8650 2.8650 2.7444 2.7444 1.5143 1.5143 1.4961 1.4961 1.0484 1.0484 1.0644 1.0644 0.8467 0.8467 0.6555 0.6555 0.6627 0.6627 0.5933 0.5933 0.5292 0.1048 0.3909 0.3909 0.3236 0.3236 0.3617 0.3141 0.3103 0.3064 0.2069 0.2753 0.2624 0.2578 0.2477 0.2477 0.2425 0.1915 0.1719 0.1673 0.1673 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31439431 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406568.52105823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08841870 PAW double counting = 61567.62010740 -59946.09186497 entropy T*S EENTRO = -0.00040459 eigenvalues EBANDS = -2526.29414741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92891919 eV energy without entropy = -417.92851460 energy(sigma->0) = -417.92878433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.3501079E-03 (-0.6946280E-06) number of electron 674.0000011 magnetization 0.0084298 augmentation part 200.2312562 magnetization 0.0070909 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.135934 electrons x Angstroem Tr[quadrupol] -14245.053144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -11.221486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13917E-02 rms(broyden)= 0.13914E-02 rms(prec ) = 0.16115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 24.1973 12.0537 3.8664 2.4641 2.1950 2.1950 1.4990 1.4990 1.3989 1.3989 0.8923 0.8923 0.8685 0.7284 0.7284 0.6063 0.6063 0.5667 0.4686 0.4686 0.0841 0.4032 0.3954 0.3563 0.1719 0.1673 0.1673 0.1650 0.1915 0.2070 0.3218 0.3052 0.3052 0.2851 0.2683 0.2428 0.2498 0.2469 0.2563 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43035668 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406568.72821425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08893943 PAW double counting = 61567.21905612 -59945.68846754 entropy T*S EENTRO = -0.00039353 eigenvalues EBANDS = -2525.20618180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92926930 eV energy without entropy = -417.92887577 energy(sigma->0) = -417.92913812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6704 total energy-change (2. order) :-0.3989006E-03 (-0.7061922E-06) number of electron 674.0000011 magnetization 0.0048908 augmentation part 200.2315470 magnetization 0.0051563 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.136418 electrons x Angstroem Tr[quadrupol] -14245.035307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000544 eV added-field ion interaction -11.668485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10392E-02 rms(broyden)= 0.10389E-02 rms(prec ) = 0.12456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5924 24.1978 12.0362 3.9308 2.4900 2.2250 2.2250 1.4996 1.4996 1.4163 1.4163 0.9780 0.8822 0.8822 0.7225 0.7225 0.5844 0.5844 0.5841 0.4975 0.4975 0.0733 0.4539 0.3912 0.3619 0.3471 0.3233 0.1719 0.1673 0.1673 0.1650 0.1915 0.2070 0.3091 0.2990 0.2704 0.2638 0.2561 0.2561 0.2512 0.2427 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98335392 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406568.86638262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08782843 PAW double counting = 61567.32793622 -59945.80260607 entropy T*S EENTRO = -0.00039700 eigenvalues EBANDS = -2524.61503667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92966820 eV energy without entropy = -417.92927120 energy(sigma->0) = -417.92953587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1329582E-03 (-0.1514515E-06) number of electron 674.0000011 magnetization -0.0004921 augmentation part 200.2314520 magnetization 0.0006942 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.136716 electrons x Angstroem Tr[quadrupol] -14245.036069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000547 eV added-field ion interaction -11.693964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80068E-03 rms(broyden)= 0.80041E-03 rms(prec ) = 0.98899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5830 24.2248 12.0015 4.0053 2.5309 2.1555 2.1555 1.9601 1.4962 1.4962 1.1818 1.1818 0.8803 0.8803 0.7392 0.7392 0.6496 0.6496 0.6059 0.6059 0.5368 0.5019 0.0816 0.3899 0.3899 0.3531 0.3243 0.3192 0.1719 0.1673 0.1673 0.1650 0.1915 0.2070 0.3037 0.2917 0.2672 0.2672 0.2569 0.2569 0.2427 0.2476 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.95787237 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.00846854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08820991 PAW double counting = 61567.15206495 -59945.62594564 entropy T*S EENTRO = -0.00039643 eigenvalues EBANDS = -2524.44877338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92980116 eV energy without entropy = -417.92940473 energy(sigma->0) = -417.92966902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4879 total energy-change (2. order) :-0.2591706E-03 (-0.1089851E-06) number of electron 674.0000011 magnetization -0.0038613 augmentation part 200.2313863 magnetization -0.0014366 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.136957 electrons x Angstroem Tr[quadrupol] -14245.035070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -11.714550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65031E-03 rms(broyden)= 0.64998E-03 rms(prec ) = 0.77531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 24.2371 11.9687 4.2178 2.8706 2.3954 2.0558 2.0558 1.4974 1.4974 1.2817 1.2817 0.9386 0.9386 0.7712 0.7712 0.6512 0.6512 0.6335 0.6335 0.0815 0.5114 0.5143 0.4280 0.3898 0.3898 0.3588 0.1719 0.1673 0.1673 0.1650 0.1915 0.2070 0.3234 0.3149 0.3050 0.2893 0.2673 0.2673 0.2567 0.2567 0.2427 0.2478 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93728446 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.14119909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08842616 PAW double counting = 61567.04105958 -59945.51446277 entropy T*S EENTRO = -0.00039520 eigenvalues EBANDS = -2524.29640906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93006033 eV energy without entropy = -417.92966512 energy(sigma->0) = -417.92992859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5225 total energy-change (2. order) :-0.3739640E-03 (-0.2001564E-06) number of electron 674.0000011 magnetization -0.0021314 augmentation part 200.2313074 magnetization 0.0008076 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.137111 electrons x Angstroem Tr[quadrupol] -14245.053560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -11.318702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56880E-03 rms(broyden)= 0.56842E-03 rms(prec ) = 0.67991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 24.2376 11.9586 4.6420 3.2143 2.2560 2.0791 2.0791 1.5080 1.5080 1.3600 1.3600 0.9221 0.9221 0.9260 0.7376 0.7376 0.6417 0.6417 0.6128 0.6128 0.5147 0.5147 0.0860 0.3977 0.3977 0.3574 0.3574 0.1719 0.1650 0.1673 0.1673 0.1915 0.3231 0.2070 0.3078 0.3023 0.2790 0.2671 0.2671 0.2571 0.2571 0.2427 0.2456 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.33313097 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.32064470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08872905 PAW double counting = 61566.98671524 -59945.46005738 entropy T*S EENTRO = -0.00039710 eigenvalues EBANDS = -2524.51354597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93043429 eV energy without entropy = -417.93003719 energy(sigma->0) = -417.93030193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4749 total energy-change (2. order) :-0.2938965E-03 (-0.2655371E-06) number of electron 674.0000011 magnetization -0.0008064 augmentation part 200.2312363 magnetization 0.0013150 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.137219 electrons x Angstroem Tr[quadrupol] -14245.092080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -10.508743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43051E-03 rms(broyden)= 0.43002E-03 rms(prec ) = 0.51974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 20.6113 11.7469 4.1649 2.8163 2.1796 2.1639 1.5395 1.5395 1.4927 1.2455 0.8670 0.8670 0.8567 0.7001 0.6936 0.6936 0.5687 0.5687 0.5122 0.0687 0.3944 0.3944 0.3845 0.1911 0.1718 0.1650 0.1672 0.1672 0.3462 0.3316 0.3060 0.2953 0.2953 0.2286 0.2711 0.2608 0.2608 0.2456 0.2456 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14308943 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.46405018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08897736 PAW double counting = 61567.01530975 -59945.48906475 entropy T*S EENTRO = -0.00039701 eigenvalues EBANDS = -2525.18022839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93072819 eV energy without entropy = -417.93033118 energy(sigma->0) = -417.93059585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3466 total energy-change (2. order) :-0.1656695E-03 (-0.7293168E-07) number of electron 674.0000011 magnetization -0.0018582 augmentation part 200.2312346 magnetization -0.0003386 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.137131 electrons x Angstroem Tr[quadrupol] -14245.110061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -10.092915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39942E-03 rms(broyden)= 0.39889E-03 rms(prec ) = 0.50626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 20.6301 11.7373 4.2109 3.3611 2.2308 2.2308 1.5320 1.5320 1.4773 1.2836 0.9157 0.8626 0.8626 0.8641 0.7047 0.7047 0.5887 0.5725 0.5725 0.0687 0.4432 0.3955 0.3955 0.3734 0.1910 0.1717 0.1649 0.1672 0.1672 0.3413 0.3282 0.2286 0.3061 0.2988 0.2862 0.2777 0.2616 0.2616 0.2457 0.2457 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55891778 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.46550398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08876011 PAW double counting = 61567.07838686 -59945.55271333 entropy T*S EENTRO = -0.00039727 eigenvalues EBANDS = -2525.59397962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93089386 eV energy without entropy = -417.93049659 energy(sigma->0) = -417.93076144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3491 total energy-change (2. order) :-0.2271243E-03 (-0.4956315E-07) number of electron 674.0000011 magnetization -0.0014576 augmentation part 200.2312386 magnetization 0.0000600 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.137127 electrons x Angstroem Tr[quadrupol] -14245.127308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -9.683446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29657E-03 rms(broyden)= 0.29586E-03 rms(prec ) = 0.31491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 20.6470 11.7544 4.4553 3.8074 2.2438 2.2438 1.5092 1.5092 1.5618 1.3225 1.2474 0.8687 0.8687 0.8177 0.7025 0.6857 0.6857 0.5674 0.5674 0.0688 0.4935 0.3962 0.3962 0.3940 0.3642 0.1718 0.1650 0.1672 0.1672 0.1909 0.3278 0.3118 0.3022 0.3022 0.2282 0.2834 0.2627 0.2627 0.2667 0.2459 0.2459 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96838737 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.50784284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08868097 PAW double counting = 61567.08703395 -59945.56158000 entropy T*S EENTRO = -0.00039982 eigenvalues EBANDS = -2525.96103621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93112098 eV energy without entropy = -417.93072117 energy(sigma->0) = -417.93098771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3812 total energy-change (2. order) :-0.1768611E-03 (-0.6236388E-07) number of electron 674.0000011 magnetization -0.0011722 augmentation part 200.2312175 magnetization -0.0000188 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.137037 electrons x Angstroem Tr[quadrupol] -14245.166043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -8.859392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27771E-03 rms(broyden)= 0.27696E-03 rms(prec ) = 0.32607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 20.6603 11.7726 5.0431 4.0218 2.3086 2.3086 1.5269 1.5269 1.7392 1.5292 1.2393 0.8720 0.8720 0.8471 0.7465 0.7160 0.7160 0.5756 0.5756 0.5438 0.0616 0.4506 0.3897 0.3897 0.3943 0.3584 0.1717 0.1649 0.1672 0.1672 0.1908 0.3275 0.2263 0.3063 0.2889 0.2889 0.2935 0.2802 0.2642 0.2544 0.2453 0.2453 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79244163 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.56048686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08870178 PAW double counting = 61567.08149467 -59945.55613904 entropy T*S EENTRO = -0.00039809 eigenvalues EBANDS = -2526.73254754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93129784 eV energy without entropy = -417.93089975 energy(sigma->0) = -417.93116515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3767 total energy-change (2. order) :-0.1530142E-03 (-0.6833671E-07) number of electron 674.0000011 magnetization -0.0019553 augmentation part 200.2312023 magnetization -0.0010962 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.136965 electrons x Angstroem Tr[quadrupol] -14245.204464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -8.037375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16538E-03 rms(broyden)= 0.16411E-03 rms(prec ) = 0.17394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 20.5656 11.7429 6.1743 4.0276 2.3727 2.3727 1.8498 1.5329 1.5329 1.5087 1.3307 1.0064 0.8646 0.8646 0.8139 0.7025 0.7025 0.5907 0.5907 0.0623 0.5518 0.5296 0.4178 0.4029 0.3945 0.3751 0.1717 0.1650 0.1672 0.1672 0.1907 0.3382 0.3276 0.2261 0.2794 0.2794 0.3067 0.2992 0.2811 0.2641 0.2531 0.2454 0.2454 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61445980 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.58572691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08865010 PAW double counting = 61567.08026933 -59945.55494046 entropy T*S EENTRO = -0.00039959 eigenvalues EBANDS = -2527.52939872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93145086 eV energy without entropy = -417.93105126 energy(sigma->0) = -417.93131766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3419 total energy-change (2. order) :-0.7695473E-04 (-0.4612702E-07) number of electron 674.0000011 magnetization -0.0019906 augmentation part 200.2312093 magnetization -0.0010794 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.136894 electrons x Angstroem Tr[quadrupol] -14245.244093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -7.216335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15435E-03 rms(broyden)= 0.15300E-03 rms(prec ) = 0.16156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 11.9894 6.2458 6.2458 3.7024 2.5154 2.1725 1.9855 1.4765 1.4765 1.0571 1.0571 0.8297 0.8297 0.7117 0.6920 0.6920 0.5623 0.5623 0.5521 0.0716 0.4455 0.4040 0.1648 0.1671 0.1671 0.1716 0.3774 0.3359 0.3226 0.3226 0.3073 0.3020 0.2982 0.2801 0.2712 0.2641 0.2397 0.2423 0.2463 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.43550003 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.58756983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08857770 PAW double counting = 61567.06401739 -59945.53863309 entropy T*S EENTRO = -0.00040035 eigenvalues EBANDS = -2528.34865526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93152781 eV energy without entropy = -417.93112746 energy(sigma->0) = -417.93139436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3224 total energy-change (2. order) :-0.3838391E-04 (-0.3930772E-07) number of electron 674.0000011 magnetization -0.0012813 augmentation part 200.2312081 magnetization -0.0005228 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.136900 electrons x Angstroem Tr[quadrupol] -14245.284459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -6.399736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13164E-03 rms(broyden)= 0.13005E-03 rms(prec ) = 0.14714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 12.0126 7.3089 5.9480 3.7352 2.6280 2.2206 2.0158 1.6340 1.4936 1.0952 1.0952 0.8975 0.8975 0.7154 0.7154 0.6782 0.6782 0.5547 0.5547 0.4980 0.0717 0.4355 0.4038 0.3762 0.1716 0.1648 0.1671 0.1671 0.3519 0.3303 0.3167 0.3009 0.2323 0.2403 0.2462 0.2514 0.2514 0.2640 0.2817 0.2817 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25209874 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.59513359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08857298 PAW double counting = 61567.03928101 -59945.51381149 entropy T*S EENTRO = -0.00039932 eigenvalues EBANDS = -2529.15781013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93156620 eV energy without entropy = -417.93116688 energy(sigma->0) = -417.93143309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3061 total energy-change (2. order) :-0.2758537E-04 (-0.3066388E-07) number of electron 674.0000011 magnetization -0.0007493 augmentation part 200.2311971 magnetization -0.0002769 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.136952 electrons x Angstroem Tr[quadrupol] -14245.345680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -5.176359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10385E-03 rms(broyden)= 0.10182E-03 rms(prec ) = 0.12823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 12.0798 8.7548 5.3988 3.7365 2.7477 2.2418 2.0342 1.7982 1.5184 1.0980 1.0980 0.9673 0.9673 0.7368 0.7368 0.6964 0.6964 0.6117 0.5532 0.5532 0.0551 0.4492 0.4054 0.3822 0.1716 0.1648 0.1672 0.1672 0.3554 0.3329 0.3329 0.3139 0.3006 0.3006 0.2276 0.2815 0.2720 0.2639 0.2395 0.2420 0.2463 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47547514 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.59458001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08857987 PAW double counting = 61567.04315243 -59945.51765652 entropy T*S EENTRO = -0.00040022 eigenvalues EBANDS = -2530.38180007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93159378 eV energy without entropy = -417.93119356 energy(sigma->0) = -417.93146038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2863 total energy-change (2. order) :-0.1524337E-04 (-0.2331840E-07) number of electron 674.0000011 magnetization -0.0008325 augmentation part 200.2311895 magnetization -0.0005494 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.136993 electrons x Angstroem Tr[quadrupol] -14245.365914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -4.769146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92710E-04 rms(broyden)= 0.90441E-04 rms(prec ) = 0.12029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 12.1849 9.3616 5.4438 3.7091 2.8414 2.1902 2.0580 1.9384 1.4870 1.0919 1.0919 1.1214 0.8566 0.8566 0.7479 0.7012 0.7012 0.6105 0.5402 0.5402 0.5427 0.0528 0.4461 0.4046 0.1648 0.1673 0.1673 0.1716 0.3711 0.3551 0.3453 0.2067 0.3125 0.3089 0.3007 0.2402 0.2476 0.2476 0.2469 0.2811 0.2725 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88268796 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.59266882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08857863 PAW double counting = 61567.05048535 -59945.52498721 entropy T*S EENTRO = -0.00040011 eigenvalues EBANDS = -2530.79094041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93160903 eV energy without entropy = -417.93120891 energy(sigma->0) = -417.93147565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2500 total energy-change (2. order) :-0.5661117E-05 (-0.1257136E-07) number of electron 674.0000011 magnetization -0.0008325 augmentation part 200.2311895 magnetization -0.0005494 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.136982 electrons x Angstroem Tr[quadrupol] -14245.365757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -4.768785 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88304938 Ewald energy TEWEN = 356655.00500228 -Hartree energ DENC = -406569.58799036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08855122 PAW double counting = 61567.05532915 -59945.52986317 entropy T*S EENTRO = -0.00039999 eigenvalues EBANDS = -2530.79592651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93161469 eV energy without entropy = -417.93121470 energy(sigma->0) = -417.93148136 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8279 2 -73.8300 3 -73.8353 4 -73.8399 5 -73.8150 6 -73.8097 7 -73.8185 8 -73.8181 9 -73.8467 10 -73.8246 11 -73.8424 12 -73.8170 13 -73.8349 14 -73.8402 15 -73.8432 16 -73.8267 17 -74.3558 18 -74.3582 19 -74.3404 20 -74.3291 21 -74.3594 22 -74.3531 23 -74.3391 24 -74.3553 25 -74.3256 26 -74.3504 27 -74.3479 28 -74.3544 29 -74.3631 30 -74.3621 31 -74.3567 32 -74.3241 33 -74.3512 34 -74.3425 35 -74.3538 36 -74.3558 37 -74.3532 38 -74.3452 39 -74.3476 40 -74.3561 41 -74.3283 42 -74.3406 43 -74.3373 44 -74.3258 45 -74.3210 46 -74.3449 47 -74.3703 48 -74.3451 49 -73.8314 50 -73.8485 51 -73.8483 52 -73.8621 53 -74.2127 54 -73.8107 55 -73.8379 56 -73.8560 57 -73.8615 58 -73.8381 59 -73.8453 60 -73.8316 61 -73.8598 62 -73.8227 63 -73.8097 64 -73.8577 65 -40.3070 66 -40.1713 67 -39.6323 68 -40.6559 69 -77.0025 70 -77.1893 71 -77.0253 72 -75.9156 73 -95.1513 E-fermi : -0.1842 XC(G=0): -5.1099 alpha+bet : -5.3909 Fermi energy: -0.1841959037 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 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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) -37.81266 E6 (eV) : -20.0037 E8 (eV) : -17.8089 % 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 392090.11294391916.83741************ -251.27056 -166.08032 121.60685 Hartree402415.88878402242.12648************ -207.55595 -139.27501 89.03025 E(xc) -2991.46780 -2991.34723 -3009.67658 -0.14472 -0.16905 0.10819 Local ************************813286.77010 455.98098 308.93002 -205.13073 n-local 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-.184E+02 -.198E-04 -.225E-04 0.215E-04 ----------------------------------------------------------------------------------------------- -.333E+02 -.112E+02 0.256E+02 -.171E-12 -.348E-12 0.841E-11 0.333E+02 0.112E+02 -.256E+02 0.127E-03 -.181E-03 -.369E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96140 6.34720 0.04591 0.000397 0.002940 -0.005605 9.57715 8.74998 0.04449 0.001506 0.001143 -0.002580 8.19154 6.34916 0.05996 0.000749 0.003619 0.008554 6.80517 8.74832 0.06075 0.003408 0.002054 0.006850 12.34615 3.94682 0.04274 -0.000031 0.003241 -0.012930 10.96293 1.54813 0.04648 -0.000489 0.000091 -0.006842 9.57809 3.94792 0.04989 0.001079 0.001827 -0.001696 2.64674 1.54807 0.03775 0.000750 -0.000517 -0.009792 15.12169 8.74901 0.06170 -0.001565 0.001494 0.006084 13.73348 6.34969 0.05104 0.002156 0.001276 -0.003089 12.34716 8.74912 0.05156 0.000295 0.001644 -0.004934 5.42067 6.34904 0.05941 0.001242 0.004896 0.011950 8.19203 1.54782 0.04868 0.002452 0.000469 -0.002680 6.80735 3.94833 0.05905 0.001255 0.002454 -0.003362 5.41920 1.54656 0.05116 0.001059 0.001879 -0.009633 4.03369 3.94667 0.04925 -0.000138 0.004581 -0.013931 12.34706 7.14481 2.34249 -0.000901 -0.003473 -0.004778 10.95867 4.74235 2.34528 0.003373 -0.005892 -0.009047 9.57450 7.14900 2.34533 0.001782 -0.002532 -0.000635 13.73362 4.74480 2.33506 -0.005914 -0.008427 -0.014327 10.96089 9.54413 2.34724 0.001292 0.003186 -0.008804 4.03254 2.34271 2.33894 -0.002254 0.001153 -0.017198 8.19206 9.54498 2.34053 -0.000096 0.000258 -0.002299 12.34426 2.33818 2.33692 0.000399 0.000007 -0.008897 8.18606 4.74864 2.35741 -0.003753 -0.006321 -0.001708 6.79917 7.14168 2.37064 0.000651 -0.006151 0.000194 5.41824 4.74574 2.35412 -0.004840 -0.013420 -0.007014 15.12326 7.14208 2.36091 -0.006940 -0.004972 0.000239 9.57691 2.34099 2.34518 -0.004820 -0.003246 -0.000053 13.73186 9.54300 2.34795 -0.001864 -0.005659 0.001035 6.80425 2.34290 2.34673 -0.005430 -0.000204 -0.004847 16.50619 9.53276 2.36005 -0.003695 -0.003295 0.000788 5.42127 3.13170 4.60014 -0.007123 -0.011887 0.006170 4.02578 5.53165 4.60339 0.004586 -0.003291 0.026887 2.62995 3.13193 4.58204 -0.004372 -0.008905 0.003498 12.33776 5.53123 4.59108 -0.002245 -0.007493 0.004715 6.80864 0.74051 4.60382 -0.004386 -0.008516 0.011201 10.95925 7.93507 4.60148 -0.006025 -0.005147 0.010780 4.02806 0.73769 4.59914 -0.004294 -0.007388 0.003327 13.72993 7.94236 4.60414 -0.002220 -0.010900 0.014109 9.57119 5.53341 4.60903 -0.006814 -0.004823 0.010628 8.19737 3.13923 4.60615 -0.012029 -0.008323 0.014967 6.79515 5.53597 4.63391 -0.011058 -0.001560 0.035697 10.95377 3.13473 4.61051 0.000017 -0.012844 0.004452 8.18951 7.93943 4.60939 -0.005142 -0.013589 0.024285 1.25319 0.73166 4.60097 -0.007967 -0.003669 0.009711 5.41619 7.91654 4.65422 -0.004490 -0.018362 0.025494 9.57864 0.73623 4.60300 -0.004752 -0.011424 0.017419 6.81180 3.89502 6.90645 -0.012999 -0.000624 -0.016155 5.41458 1.51555 6.90417 -0.010447 -0.010552 -0.024172 4.00480 3.88681 6.85830 0.005971 0.008472 -0.012403 8.18871 1.52521 6.91683 -0.008327 -0.015770 -0.009801 5.40325 6.30033 6.94461 -0.001091 0.003845 0.027532 15.10377 8.74359 6.90780 -0.002612 -0.019001 -0.008424 13.69591 6.32963 6.87173 0.008735 -0.017329 -0.012339 12.33774 8.73310 6.90312 -0.005618 -0.014812 -0.010818 2.63638 1.51890 6.90096 -0.006906 -0.005206 -0.021294 12.33286 3.92420 6.90493 -0.003574 -0.010866 -0.027488 10.95639 1.52933 6.91112 -0.006090 -0.014193 -0.001752 9.57261 3.92477 6.94024 -0.005080 -0.006736 -0.033205 9.56984 8.72562 6.90406 -0.006748 -0.011223 -0.007750 8.20006 6.32423 6.91846 -0.010783 -0.001853 -0.046458 6.80881 8.73614 6.91479 -0.009704 -0.018028 -0.000306 10.95042 6.32723 6.90778 -0.003966 -0.010240 -0.012750 8.77547 3.19847 9.24077 -0.012675 -0.137206 -0.493303 8.33317 5.65194 9.06632 -0.018110 -0.008186 -0.646315 5.60613 5.15879 9.45351 0.239417 -0.194865 0.170488 5.40169 6.72672 9.55905 -0.073227 -0.155020 -0.055620 8.34513 5.72520 10.06119 0.097206 0.115876 0.787121 5.07337 5.92945 9.09065 -0.102052 0.740145 0.111257 8.83441 3.25721 10.22949 -0.051869 0.108414 0.369819 6.46604 4.10042 10.30689 0.656890 0.004260 0.098232 7.84598 4.39048 10.81751 -0.559139 -0.165283 -0.226451 ----------------------------------------------------------------------------------- total drift: 0.000073 -0.000495 -0.001868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7442759405 eV energy without entropy= -455.7438759525 energy(sigma->0) = -455.74414261 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.374 0.213 7.205 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.202 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.374 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.272 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 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 0.366 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.836 43 0.365 0.273 7.197 7.836 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.838 46 0.365 0.272 7.198 7.835 47 0.366 0.274 7.192 7.831 48 0.366 0.273 7.198 7.836 49 0.373 0.215 7.215 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.214 7.804 52 0.377 0.218 7.202 7.797 53 0.357 0.243 7.164 7.764 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.792 59 0.376 0.215 7.201 7.792 60 0.378 0.219 7.209 7.806 61 0.376 0.216 7.200 7.792 62 0.381 0.221 7.218 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.138 0.640 0.339 2.117 66 1.141 0.664 0.336 2.141 67 1.128 0.728 0.341 2.197 68 1.165 0.611 0.346 2.122 69 0.150 0.635 0.000 0.786 70 0.147 0.641 0.000 0.787 71 0.150 0.634 0.000 0.785 72 0.152 0.628 0.000 0.781 73 0.518 0.670 0.098 1.287 -------------------------------------------------- tot 29.37 21.47 462.30 513.13 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): 5280.188 User time (sec): 4156.756 System time (sec): 1123.432 Elapsed time (sec): 5283.746 Maximum memory used (kb): 217992. Average memory used (kb): N/A Minor page faults: 166744 Major page faults: 0 Voluntary context switches: 3299