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 13:51:14 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 1 2.77 8 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 8 2.77 7 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 14 2.77 6 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 16 2.77 5 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 2.81 14 0.408 0.411 0.002- 7 2.77 3 2.77 13 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 2.81 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 29 2.77 41 2.77 25 2.77 17 2.77 20 2.77 24 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 0.080- 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 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.78 22 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 2.77 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 22 2.77 31 2.77 43 2.78 14 2.80 12 2.80 16 2.81 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 24 2.77 44 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 2.81 31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 30 2.77 22 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 34 2.78 42 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 2.78 33 2.78 35 2.78 40 2.78 51 2.79 55 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 2.83 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 2.78 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 0.159- 47 2.75 33 2.77 34 2.77 26 2.77 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 39 2.77 46 2.77 19 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 0.824 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 59 2.80 54 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 49 2.76 51 2.76 61 2.76 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 34 2.79 53 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 2.83 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 2.76 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 0.538 0.325- 70 1.01 68 1.58 53 2.76 68 0.137 0.701 0.329- 70 0.98 67 1.58 53 2.65 69 0.454 0.596 0.346- 66 1.00 70 0.149 0.618 0.313- 68 0.98 67 1.01 71 0.627 0.339 0.352- 65 0.99 72 0.369 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) 0.658155780 0.661075090 0.001562790 0.408178070 0.911326940 0.001512630 0.408216860 0.661290110 0.002065930 0.158247740 0.911147530 0.002094200 0.908052650 0.411076910 0.001444040 0.908215050 0.161243860 0.001585220 0.658328750 0.411195420 0.001706300 0.158124020 0.161242180 0.001271010 0.908334960 0.911222940 0.002127670 0.908061800 0.661344290 0.001741440 0.658069450 0.911238240 0.001760890 0.158309520 0.661278840 0.002053340 0.658302600 0.161217930 0.001662380 0.408405930 0.411238690 0.002025970 0.408269630 0.161086450 0.001743770 0.158312450 0.411065400 0.001671230 0.741605310 0.744134210 0.080615380 0.741482030 0.493908020 0.080715160 0.491318100 0.744578160 0.080722160 0.991640160 0.494167940 0.080349570 0.491636210 0.994021970 0.080783360 0.241728040 0.243985530 0.080481490 0.241862430 0.994108980 0.080554720 0.991651400 0.243496250 0.080415940 0.491087650 0.494572790 0.081143920 0.241372260 0.743806320 0.081617210 0.241585830 0.494260010 0.081020660 0.992151900 0.743844300 0.081272140 0.741926060 0.243794000 0.080714200 0.741626150 0.993901460 0.080815540 0.491745320 0.244003720 0.080764290 0.992406130 0.992819970 0.081239670 0.325918030 0.326117520 0.158314830 0.075067190 0.576080130 0.158436710 0.074096610 0.326154430 0.157685320 0.824781020 0.576061370 0.158011580 0.575576310 0.077118750 0.158461160 0.575280040 0.826437340 0.158378040 0.324908260 0.076826800 0.158294190 0.824801460 0.827188670 0.158475490 0.575144870 0.576300050 0.158643890 0.575944270 0.326925830 0.158542230 0.324629010 0.576525810 0.159498990 0.824756160 0.326455270 0.158693250 0.325227160 0.826893650 0.158661110 0.074951420 0.076164110 0.158369090 0.076278340 0.824489370 0.160214710 0.825650380 0.076652020 0.158444610 0.411594270 0.405592280 0.237715920 0.409467780 0.157799850 0.237643510 0.158818170 0.404763800 0.236033590 0.659207460 0.158821400 0.238087780 0.159315500 0.656156560 0.239062880 0.906999150 0.910608740 0.237791610 0.905715340 0.659197720 0.236512510 0.658059860 0.909528570 0.237612790 0.158691010 0.158151180 0.237528870 0.908019190 0.408689140 0.237667180 0.908597540 0.159262260 0.237899360 0.659038680 0.408755170 0.238896610 0.408788720 0.908756560 0.237648130 0.410302810 0.658646640 0.238139170 0.159203170 0.909847010 0.238036540 0.658187800 0.658977460 0.237774560 0.624964500 0.332857400 0.318064020 0.457113890 0.588892470 0.312068320 0.236845610 0.537523320 0.325484790 0.136722870 0.700715660 0.329206690 0.454474820 0.596352110 0.346359830 0.148696850 0.617892970 0.312952210 0.627299770 0.339203420 0.352092730 0.369466800 0.427024900 0.354784170 0.479151890 0.457217300 0.372338170 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) 0.65815578 0.66107509 0.00156279 0.40817807 0.91132694 0.00151263 0.40821686 0.66129011 0.00206593 0.15824774 0.91114753 0.00209420 0.90805265 0.41107691 0.00144404 0.90821505 0.16124386 0.00158522 0.65832875 0.41119542 0.00170630 0.15812402 0.16124218 0.00127101 0.90833496 0.91122294 0.00212767 0.90806180 0.66134429 0.00174144 0.65806945 0.91123824 0.00176089 0.15830952 0.66127884 0.00205334 0.65830260 0.16121793 0.00166238 0.40840593 0.41123869 0.00202597 0.40826963 0.16108645 0.00174377 0.15831245 0.41106540 0.00167123 0.74160531 0.74413421 0.08061538 0.74148203 0.49390802 0.08071516 0.49131810 0.74457816 0.08072216 0.99164016 0.49416794 0.08034957 0.49163621 0.99402197 0.08078336 0.24172804 0.24398553 0.08048149 0.24186243 0.99410898 0.08055472 0.99165140 0.24349625 0.08041594 0.49108765 0.49457279 0.08114392 0.24137226 0.74380632 0.08161721 0.24158583 0.49426001 0.08102066 0.99215190 0.74384430 0.08127214 0.74192606 0.24379400 0.08071420 0.74162615 0.99390146 0.08081554 0.49174532 0.24400372 0.08076429 0.99240613 0.99281997 0.08123967 0.32591803 0.32611752 0.15831483 0.07506719 0.57608013 0.15843671 0.07409661 0.32615443 0.15768532 0.82478102 0.57606137 0.15801158 0.57557631 0.07711875 0.15846116 0.57528004 0.82643734 0.15837804 0.32490826 0.07682680 0.15829419 0.82480146 0.82718867 0.15847549 0.57514487 0.57630005 0.15864389 0.57594427 0.32692583 0.15854223 0.32462901 0.57652581 0.15949899 0.82475616 0.32645527 0.15869325 0.32522716 0.82689365 0.15866111 0.07495142 0.07616411 0.15836909 0.07627834 0.82448937 0.16021471 0.82565038 0.07665202 0.15844461 0.41159427 0.40559228 0.23771592 0.40946778 0.15779985 0.23764351 0.15881817 0.40476380 0.23603359 0.65920746 0.15882140 0.23808778 0.15931550 0.65615656 0.23906288 0.90699915 0.91060874 0.23779161 0.90571534 0.65919772 0.23651251 0.65805986 0.90952857 0.23761279 0.15869101 0.15815118 0.23752887 0.90801919 0.40868914 0.23766718 0.90859754 0.15926226 0.23789936 0.65903868 0.40875517 0.23889661 0.40878872 0.90875656 0.23764813 0.41030281 0.65864664 0.23813917 0.15920317 0.90984701 0.23803654 0.65818780 0.65897746 0.23777456 0.62496450 0.33285740 0.31806402 0.45711389 0.58889247 0.31206832 0.23684561 0.53752332 0.32548479 0.13672287 0.70071566 0.32920669 0.45447482 0.59635211 0.34635983 0.14869685 0.61789297 0.31295221 0.62729977 0.33920342 0.35209273 0.36946680 0.42702490 0.35478417 0.47915189 0.45721730 0.37233817 position of ions in cartesian coordinates (Angst): 10.96154204 6.34733624 0.04540282 9.57732285 8.75013838 0.04394555 8.19168659 6.34940076 0.06002025 6.80537614 8.74841577 0.06084156 12.34627117 3.94696973 0.04195285 10.96313500 1.54818872 0.04605447 9.57826463 3.94810761 0.04957213 2.64694268 1.54817259 0.03692591 15.12193494 8.74913982 0.06181395 13.73371698 6.34992098 0.05059303 12.34735148 8.74928672 0.05115810 5.42092684 6.34929256 0.05965448 8.19223733 1.54793975 0.04829615 6.80763559 3.94852307 0.05885932 5.41941835 1.54667734 0.05066073 4.03391397 3.94685922 0.04855326 12.34717246 7.14483137 2.34207134 10.95868964 4.74227561 2.34497019 9.57472462 7.14909397 2.34517355 13.73360825 4.74477124 2.33434891 10.96103042 9.54413768 2.34695156 4.03253546 2.34263584 2.33818151 8.19229624 9.54497311 2.34030902 12.34414723 2.33793800 2.33627712 8.18627772 4.74865842 2.35742670 6.79932184 7.14168312 2.37117691 5.41834252 4.74565525 2.35384570 15.12334994 7.14204779 2.36115180 9.57711833 2.34079686 2.34494230 13.73197543 9.54298060 2.34788647 6.80455247 2.34281049 2.34639753 16.50635240 9.53259663 2.36020847 5.42123579 3.13122909 4.59942787 4.02573291 5.53125408 4.60296878 2.62952191 3.13158348 4.58113908 12.33762995 5.53107395 4.59061772 6.80885988 0.74045845 4.60367911 10.95938427 7.93506783 4.60126427 4.02811027 0.73765528 4.59882823 13.72996785 7.94228175 4.60409543 9.57126244 5.53336565 4.60898786 8.19773213 3.13899011 4.60603439 6.79507005 5.53553329 4.63383057 10.95367574 3.13447201 4.61042188 8.18960294 7.93944911 4.60948814 1.25319061 0.73129244 4.60100425 5.41620467 7.91636433 4.65462397 9.57881838 0.73597713 4.60319829 6.81168381 3.89430886 6.90622115 5.41448302 1.51512093 6.90411746 4.00458824 3.88635418 6.85734540 8.18898438 1.52492938 6.91702458 5.40368494 6.30011080 6.94535359 15.10372016 8.74324255 6.90842013 13.69580262 6.32931061 6.87125918 12.33776769 8.73287126 6.90322497 2.63609404 1.51849424 6.90078689 12.33266372 3.92404347 6.90480513 10.95639073 1.52916231 6.91155052 9.57260815 3.92467746 6.94052304 9.56984430 8.72545878 6.90425169 8.20015937 6.32401939 6.91851758 6.80875953 8.73592878 6.91553593 10.95026894 6.32719577 6.90792478 8.77409579 3.19594229 9.24052736 8.33247039 5.65427222 9.06633780 5.60561612 5.16104948 9.45611863 5.40021383 6.72794660 9.56424881 8.34456342 5.72589622 10.06258892 5.07384480 5.93272156 9.09201694 8.83516553 3.25687383 10.22914350 6.46343146 4.10009493 10.30733633 7.84686892 4.38998834 10.81732239 -------------------------------------------------------------------------------------------------------- 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) : 0.4232573E+04 (-0.2539421E+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] -14243.791682 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 = 1353.66084804 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407110.66267145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30741413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00213320 eigenvalues EBANDS = 2476.81513223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.57339775 eV energy without entropy = 4232.57553094 energy(sigma->0) = 4232.57410881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4336653E+04 (-0.3933391E+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] -14243.791682 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 = 1353.66084804 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407110.66267145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30741413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00096029 eigenvalues EBANDS = -1859.83903410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.07959568 eV energy without entropy = -104.07863539 energy(sigma->0) = -104.07927558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3226624E+03 (-0.3020744E+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] -14243.791682 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 = 1353.66084804 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407110.66267145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30741413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00918137 eigenvalues EBANDS = -2182.51154759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74196752 eV energy without entropy = -426.75114888 energy(sigma->0) = -426.74502797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8517737E+01 (-0.8407791E+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] -14243.791682 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 = 1353.66084804 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407110.66267145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30741413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01242428 eigenvalues EBANDS = -2191.03252762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25970463 eV energy without entropy = -435.27212891 energy(sigma->0) = -435.26384606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2999205E+00 (-0.2989109E+00) number of electron 674.0000010 magnetization 69.7851265 augmentation part 188.6962794 magnetization 54.6178073 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14243.791682 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) = 0.99166E+01 rms(broyden)= 0.99162E+01 rms(prec ) = 0.99833E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084804 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407110.66267145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30741413 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01266488 eigenvalues EBANDS = -2191.33268877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55962518 eV energy without entropy = -435.57229006 energy(sigma->0) = -435.56384681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9724 total energy-change (2. order) : 0.5663364E+02 (-0.1142703E+02) number of electron 674.0000010 magnetization 66.4063353 augmentation part 198.5212074 magnetization 48.1345847 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.037925 electrons x Angstroem Tr[quadrupol] -14234.900014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 0.188925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67244E+01 rms(broyden)= 0.67242E+01 rms(prec ) = 0.69062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84126650 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406385.77460541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.72049381 PAW double counting = 52061.72656833 -50352.92677757 entropy T*S EENTRO = 0.00444181 eigenvalues EBANDS = -2777.12025564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.92598388 eV energy without entropy = -378.93042569 energy(sigma->0) = -378.92746449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9880 total energy-change (2. order) :-0.1145670E+03 (-0.1556149E+02) number of electron 674.0000010 magnetization 63.2807130 augmentation part 194.6220894 magnetization 52.7937101 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.515739 electrons x Angstroem Tr[quadrupol] -14259.019235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007781 eV added-field ion interaction -11.801799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89096E+01 rms(broyden)= 0.89094E+01 rms(prec ) = 0.99116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 1.4180 0.3565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.84280239 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -407207.53126873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.94342179 PAW double counting = 57243.91650479 -55581.53804211 entropy T*S EENTRO = -0.00583042 eigenvalues EBANDS = -1997.72345298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.49298100 eV energy without entropy = -493.48715058 energy(sigma->0) = -493.49103753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9779 total energy-change (2. order) : 0.1106326E+03 (-0.5707477E+01) number of electron 674.0000010 magnetization 61.1806786 augmentation part 201.5896609 magnetization 46.4245007 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.194494 electrons x Angstroem Tr[quadrupol] -14246.421972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction 3.870365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31028E+01 rms(broyden)= 0.31025E+01 rms(prec ) = 0.36231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 1.9165 0.6269 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52164166 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406606.34111988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.27032845 PAW double counting = 60421.30543803 -58793.60930833 entropy T*S EENTRO = 0.00886193 eigenvalues EBANDS = -2474.61915427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86042812 eV energy without entropy = -382.86929005 energy(sigma->0) = -382.86338209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.1297559E+03 (-0.4697256E+01) number of electron 674.0000010 magnetization 59.4621918 augmentation part 196.9136374 magnetization 46.9882897 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.285610 electrons x Angstroem Tr[quadrupol] -14241.640005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.315817 eV added-field ion interaction -35.973442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87798E+01 rms(broyden)= 0.87795E+01 rms(prec ) = 0.12128E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 2.1507 0.7283 0.3162 0.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.36312484 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406559.29628707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12564604 PAW double counting = 61300.36919568 -59676.50979204 entropy T*S EENTRO = -0.00781450 eigenvalues EBANDS = -2606.26330556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -512.61634833 eV energy without entropy = -512.60853383 energy(sigma->0) = -512.61374349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) : 0.1279940E+03 (-0.2912500E+01) number of electron 674.0000010 magnetization 58.1712956 augmentation part 201.3793994 magnetization 40.6147944 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.574563 electrons x Angstroem Tr[quadrupol] -14248.815668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009658 eV added-field ion interaction 14.862165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33778E+01 rms(broyden)= 0.33774E+01 rms(prec ) = 0.38331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7495 2.2133 0.7626 0.3803 0.2854 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50489061 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406672.18679032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40149510 PAW double counting = 62027.33578013 -60410.08346561 entropy T*S EENTRO = 0.00394062 eigenvalues EBANDS = -2414.20111888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.62238406 eV energy without entropy = -384.62632468 energy(sigma->0) = -384.62369760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9761 total energy-change (2. order) : 0.8826859E+01 (-0.6057863E+00) number of electron 674.0000011 magnetization 57.3810478 augmentation part 201.2401888 magnetization 40.6006109 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.152906 electrons x Angstroem Tr[quadrupol] -14247.619018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000684 eV added-field ion interaction -3.955218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17347E+01 rms(broyden)= 0.17346E+01 rms(prec ) = 0.19493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 2.0108 0.7316 0.7316 0.3185 0.3185 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69648143 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406683.41094991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.41294863 PAW double counting = 62257.52840160 -60641.36916484 entropy T*S EENTRO = 0.00308658 eigenvalues EBANDS = -2372.25921329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79552551 eV energy without entropy = -375.79861209 energy(sigma->0) = -375.79655437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.4206486E+01 (-0.5021528E+00) number of electron 674.0000010 magnetization 56.0074775 augmentation part 200.9411777 magnetization 39.6097844 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.248387 electrons x Angstroem Tr[quadrupol] -14246.447237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction -4.942819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13644E+01 rms(broyden)= 0.13643E+01 rms(prec ) = 0.14592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 2.0131 0.7733 0.7733 0.5547 0.3144 0.3144 0.1052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70775936 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406668.59727336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50790438 PAW double counting = 61795.33810975 -60172.63587453 entropy T*S EENTRO = -0.00643202 eigenvalues EBANDS = -2393.91908979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.00201194 eV energy without entropy = -379.99557992 energy(sigma->0) = -379.99986793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) :-0.2804773E+01 (-0.1690031E+00) number of electron 674.0000010 magnetization 53.9851124 augmentation part 200.7520378 magnetization 38.3076505 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.143502 electrons x Angstroem Tr[quadrupol] -14247.210804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000602 eV added-field ion interaction -2.855637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13439E+01 rms(broyden)= 0.13439E+01 rms(prec ) = 0.14250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 2.1131 1.0506 0.6576 0.6576 0.3436 0.3436 0.1052 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79614404 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406696.09445982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.33871592 PAW double counting = 61836.79125335 -60213.80264484 entropy T*S EENTRO = -0.00550375 eigenvalues EBANDS = -2369.43317385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80678466 eV energy without entropy = -382.80128091 energy(sigma->0) = -382.80495008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) :-0.4629230E+00 (-0.5340709E-01) number of electron 674.0000010 magnetization 51.9095647 augmentation part 200.5658766 magnetization 35.9738932 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.123802 electrons x Angstroem Tr[quadrupol] -14248.696711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -0.986102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95163E+00 rms(broyden)= 0.95161E+00 rms(prec ) = 0.98394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 2.1661 1.1077 0.6902 0.6902 0.5830 0.3156 0.3156 0.1052 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66583328 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406741.51408131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41658964 PAW double counting = 62032.69476696 -60411.51810695 entropy T*S EENTRO = -0.01032929 eigenvalues EBANDS = -2323.60726433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26970771 eV energy without entropy = -383.25937842 energy(sigma->0) = -383.26626461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) :-0.2837814E+01 (-0.5292466E-01) number of electron 674.0000010 magnetization 48.2190608 augmentation part 200.4910714 magnetization 32.5310598 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.170502 electrons x Angstroem Tr[quadrupol] -14249.204738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000850 eV added-field ion interaction -8.480064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88718E+00 rms(broyden)= 0.88717E+00 rms(prec ) = 0.92231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 2.1694 1.1040 1.1040 0.6465 0.6465 0.1052 0.3207 0.3207 0.3293 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17146891 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406771.35164531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33190514 PAW double counting = 62072.48811373 -60452.09547759 entropy T*S EENTRO = -0.00409107 eigenvalues EBANDS = -2286.25067995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.10752185 eV energy without entropy = -386.10343078 energy(sigma->0) = -386.10615816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.4807530E+01 (-0.1218272E+00) number of electron 674.0000010 magnetization 43.7809409 augmentation part 200.3780189 magnetization 28.9728907 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.170790 electrons x Angstroem Tr[quadrupol] -14250.548998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000853 eV added-field ion interaction -3.398668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80474E+00 rms(broyden)= 0.80473E+00 rms(prec ) = 0.86078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7532 2.0330 2.0330 1.1853 0.5857 0.5857 0.6282 0.1052 0.3253 0.3253 0.2662 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25286223 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406807.54233117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.54081426 PAW double counting = 61965.49120848 -60344.74112959 entropy T*S EENTRO = -0.00472977 eigenvalues EBANDS = -2257.51463095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.91505222 eV energy without entropy = -390.91032245 energy(sigma->0) = -390.91347563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.5435030E+01 (-0.1944312E+00) number of electron 674.0000010 magnetization 37.1216564 augmentation part 200.2211323 magnetization 23.3707673 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.224944 electrons x Angstroem Tr[quadrupol] -14251.159246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction -10.516653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63920E+00 rms(broyden)= 0.63918E+00 rms(prec ) = 0.67878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8652 2.9715 2.6693 1.1107 0.7876 0.6281 0.6281 0.3674 0.3248 0.3248 0.1052 0.2565 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.13424946 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406836.57537440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.31118078 PAW double counting = 61738.47686761 -60115.98254582 entropy T*S EENTRO = -0.01359993 eigenvalues EBANDS = -2225.30374449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.35008250 eV energy without entropy = -396.33648257 energy(sigma->0) = -396.34554919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12681 total energy-change (2. order) :-0.6612003E+01 (-0.3771420E+00) number of electron 674.0000010 magnetization 35.0844763 augmentation part 200.0969111 magnetization 23.8117698 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.248837 electrons x Angstroem Tr[quadrupol] -14251.983630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001811 eV added-field ion interaction -13.118562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67880E+00 rms(broyden)= 0.67879E+00 rms(prec ) = 0.69664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8746 3.7669 2.4636 1.0182 0.9204 0.6114 0.6114 0.1052 0.3942 0.3388 0.3388 0.3366 0.2570 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.53200927 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406859.87573308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.48275665 PAW double counting = 61465.29354038 -59840.52638549 entropy T*S EENTRO = -0.02066474 eigenvalues EBANDS = -2204.45049311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.96208585 eV energy without entropy = -402.94142110 energy(sigma->0) = -402.95519760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.1359521E+01 (-0.4622051E-01) number of electron 674.0000010 magnetization 32.5680270 augmentation part 200.0718978 magnetization 22.1511304 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.265849 electrons x Angstroem Tr[quadrupol] -14252.071171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -14.808601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65648E+00 rms(broyden)= 0.65648E+00 rms(prec ) = 0.67949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 4.2728 2.4144 0.9892 0.9892 0.6095 0.6095 0.4742 0.4742 0.1052 0.3109 0.3109 0.2805 0.2349 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.84171442 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406859.99888097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.69915404 PAW double counting = 61446.40430415 -59821.54903006 entropy T*S EENTRO = -0.01539463 eigenvalues EBANDS = -2203.30635837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.32160713 eV energy without entropy = -404.30621250 energy(sigma->0) = -404.31647559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.2151481E+01 (-0.6024307E-01) number of electron 674.0000010 magnetization 25.7329017 augmentation part 200.0437963 magnetization 16.1407951 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.272196 electrons x Angstroem Tr[quadrupol] -14252.170315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002168 eV added-field ion interaction -13.537904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61666E+00 rms(broyden)= 0.61666E+00 rms(prec ) = 0.64780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 6.2504 2.2810 1.0576 1.0576 0.9076 0.6683 0.6683 0.6082 0.3501 0.3221 0.3221 0.1052 0.2565 0.2075 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.11231117 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406855.79166726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08267347 PAW double counting = 61436.42485402 -59811.57179466 entropy T*S EENTRO = -0.00556105 eigenvalues EBANDS = -2209.32678800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.47308801 eV energy without entropy = -406.46752696 energy(sigma->0) = -406.47123433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13501 total energy-change (2. order) :-0.3923769E+01 (-0.2519539E+00) number of electron 674.0000010 magnetization 21.4207702 augmentation part 200.0185554 magnetization 14.2913894 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.283652 electrons x Angstroem Tr[quadrupol] -14252.208721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002354 eV added-field ion interaction -14.107688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57551E+00 rms(broyden)= 0.57550E+00 rms(prec ) = 0.59750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 8.2616 2.1877 1.3600 1.3600 0.9409 0.6625 0.6625 0.6015 0.1052 0.3898 0.3225 0.3225 0.2878 0.2609 0.2071 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.54234120 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406837.02710214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94937408 PAW double counting = 61421.87100965 -59797.19970484 entropy T*S EENTRO = -0.02540129 eigenvalues EBANDS = -2228.11025841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39685746 eV energy without entropy = -410.37145617 energy(sigma->0) = -410.38839037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11913 total energy-change (2. order) :-0.1991966E+01 (-0.7721166E-01) number of electron 674.0000010 magnetization 19.4971323 augmentation part 199.9977052 magnetization 14.6391126 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.235452 electrons x Angstroem Tr[quadrupol] -14252.218957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001622 eV added-field ion interaction -9.602915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58784E+00 rms(broyden)= 0.58783E+00 rms(prec ) = 0.59458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 8.9356 2.1941 1.4346 1.4346 0.8964 0.6689 0.6689 0.6132 0.3924 0.3229 0.3229 0.1052 0.2613 0.2613 0.2198 0.2073 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04784672 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406815.50955045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03518550 PAW double counting = 61426.35480253 -59802.00035213 entropy T*S EENTRO = -0.02961335 eigenvalues EBANDS = -2253.89002649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38882339 eV energy without entropy = -412.35921004 energy(sigma->0) = -412.37895227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.1147879E+01 (-0.1293708E-01) number of electron 674.0000010 magnetization 18.6250753 augmentation part 200.0063765 magnetization 14.6776225 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.228465 electrons x Angstroem Tr[quadrupol] -14252.043856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001527 eV added-field ion interaction -8.636306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57995E+00 rms(broyden)= 0.57994E+00 rms(prec ) = 0.58383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 8.9800 2.1976 1.4367 1.4367 0.8950 0.6695 0.6695 0.6142 0.3906 0.3225 0.3225 0.1052 0.2597 0.2597 0.2061 0.2038 0.1670 0.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01454975 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406802.83452845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85347314 PAW double counting = 61404.88634492 -59780.52786734 entropy T*S EENTRO = -0.02194133 eigenvalues EBANDS = -2267.50961723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53670225 eV energy without entropy = -413.51476092 energy(sigma->0) = -413.52938847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.4323843E+00 (-0.3684880E-02) number of electron 674.0000010 magnetization 16.9726783 augmentation part 200.0131367 magnetization 13.4032429 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229299 electrons x Angstroem Tr[quadrupol] -14251.925945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction -8.667821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57425E+00 rms(broyden)= 0.57425E+00 rms(prec ) = 0.57835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 9.3102 2.2090 1.4399 1.4399 0.9148 0.6708 0.6708 0.6148 0.3988 0.3988 0.3921 0.3226 0.3226 0.1052 0.2787 0.2637 0.2071 0.1980 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98302397 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406797.36549455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42010980 PAW double counting = 61387.35660902 -59762.91992493 entropy T*S EENTRO = -0.01838159 eigenvalues EBANDS = -2273.02791252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96908651 eV energy without entropy = -413.95070492 energy(sigma->0) = -413.96295931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.3080040E+00 (-0.5140936E-02) number of electron 674.0000010 magnetization 13.5434630 augmentation part 200.0117114 magnetization 10.6542020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227286 electrons x Angstroem Tr[quadrupol] -14251.771315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction -8.591744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57497E+00 rms(broyden)= 0.57497E+00 rms(prec ) = 0.58000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 10.4371 2.2129 1.4265 1.4265 0.8953 0.8953 0.9636 0.6655 0.6655 0.6190 0.4183 0.1052 0.3243 0.3243 0.2954 0.2954 0.2531 0.2071 0.1909 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05912813 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406789.34362507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09746923 PAW double counting = 61367.52629152 -59743.04196353 entropy T*S EENTRO = -0.00928229 eigenvalues EBANDS = -2281.16799281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27709052 eV energy without entropy = -414.26780824 energy(sigma->0) = -414.27399643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.4950877E+00 (-0.1370669E-01) number of electron 674.0000010 magnetization 8.9408071 augmentation part 200.0161956 magnetization 7.0372583 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207733 electrons x Angstroem Tr[quadrupol] -14251.474148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction -7.852589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50773E+00 rms(broyden)= 0.50773E+00 rms(prec ) = 0.51201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 12.8734 2.1630 1.7320 1.7320 1.1379 1.1379 0.8342 0.6684 0.6684 0.6033 0.5556 0.1052 0.3773 0.3227 0.3227 0.3302 0.2545 0.2545 0.2071 0.1914 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79853163 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406773.57161600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54742239 PAW double counting = 61345.76764186 -59721.34505533 entropy T*S EENTRO = 0.01077494 eigenvalues EBANDS = -2297.58276197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77217819 eV energy without entropy = -414.78295313 energy(sigma->0) = -414.77576984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12291 total energy-change (2. order) :-0.4546861E+00 (-0.1226764E-01) number of electron 674.0000010 magnetization 7.1125822 augmentation part 200.0386076 magnetization 5.7478769 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.165161 electrons x Angstroem Tr[quadrupol] -14250.799301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000798 eV added-field ion interaction -4.764983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36730E+00 rms(broyden)= 0.36730E+00 rms(prec ) = 0.37799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 14.7935 2.0778 1.7862 1.7862 1.2898 1.2898 0.7185 0.7185 0.7207 0.6183 0.6183 0.4920 0.1052 0.3228 0.3228 0.3610 0.2959 0.2590 0.2441 0.2071 0.1914 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88660224 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406743.87404626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88713373 PAW double counting = 61356.88867360 -59732.88528096 entropy T*S EENTRO = 0.00946238 eigenvalues EBANDS = -2329.74229332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22686430 eV energy without entropy = -415.23632669 energy(sigma->0) = -415.23001843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) :-0.3503008E+00 (-0.4877849E-02) number of electron 674.0000010 magnetization 6.4910350 augmentation part 200.0644179 magnetization 5.4499782 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.153839 electrons x Angstroem Tr[quadrupol] -14250.164414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000692 eV added-field ion interaction -3.979330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35898E+00 rms(broyden)= 0.35898E+00 rms(prec ) = 0.38009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 16.3804 1.9804 1.8187 1.8187 1.4719 1.4719 0.8290 0.8290 0.7216 0.6394 0.6394 0.5282 0.3689 0.3229 0.3229 0.1052 0.3039 0.2645 0.2527 0.2072 0.1905 0.1960 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67236093 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406719.28124437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34565155 PAW double counting = 61404.29681668 -59780.86621623 entropy T*S EENTRO = 0.00804203 eigenvalues EBANDS = -2354.35545997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57716509 eV energy without entropy = -415.58520712 energy(sigma->0) = -415.57984577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.4678320E+00 (-0.4124371E-02) number of electron 674.0000010 magnetization 5.8731615 augmentation part 200.1050929 magnetization 4.8265032 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.146839 electrons x Angstroem Tr[quadrupol] -14249.523953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction -2.483930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24819E+00 rms(broyden)= 0.24819E+00 rms(prec ) = 0.26551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 19.1699 2.0402 2.0402 1.7927 1.6842 1.6842 0.9142 0.9142 0.6481 0.6481 0.6774 0.6095 0.4569 0.1052 0.3694 0.3230 0.3230 0.3141 0.2572 0.2500 0.2070 0.1914 0.1671 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16782273 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406692.43220489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65290591 PAW double counting = 61468.01647444 -59845.27461054 entropy T*S EENTRO = 0.00741474 eigenvalues EBANDS = -2381.78568376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04499710 eV energy without entropy = -416.05241183 energy(sigma->0) = -416.04746868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.5244829E+00 (-0.3846757E-02) number of electron 674.0000010 magnetization 4.8143529 augmentation part 200.1665200 magnetization 3.8146465 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.122344 electrons x Angstroem Tr[quadrupol] -14248.662978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction -0.974494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17965E+00 rms(broyden)= 0.17965E+00 rms(prec ) = 0.19039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5482 20.9069 2.1741 2.1741 1.9057 1.9057 1.5277 0.9421 0.9421 0.6614 0.6614 0.6506 0.6506 0.5621 0.1052 0.4024 0.3230 0.3230 0.3347 0.3065 0.2585 0.2485 0.2071 0.1914 0.1672 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67745151 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406659.30893664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85845499 PAW double counting = 61530.55095634 -59908.61135152 entropy T*S EENTRO = 0.00750998 eigenvalues EBANDS = -2415.34644899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56948003 eV energy without entropy = -416.57699001 energy(sigma->0) = -416.57198336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.3086130E+00 (-0.1915292E-02) number of electron 674.0000010 magnetization 3.8342369 augmentation part 200.2018000 magnetization 3.0349975 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.067467 electrons x Angstroem Tr[quadrupol] -14247.897727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -3.154241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13820E+00 rms(broyden)= 0.13819E+00 rms(prec ) = 0.14645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 21.7555 2.1744 2.1744 2.0222 2.0222 1.4655 0.9443 0.9443 0.6762 0.6762 0.7027 0.7027 0.5731 0.4565 0.1052 0.3230 0.3230 0.3581 0.3132 0.2783 0.2576 0.2494 0.2071 0.1914 0.1671 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49800889 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406636.69311804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37288195 PAW double counting = 61551.33222131 -59929.78174028 entropy T*S EENTRO = 0.00573324 eigenvalues EBANDS = -2435.21496439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87809303 eV energy without entropy = -416.88382627 energy(sigma->0) = -416.88000411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.1619871E+00 (-0.1244105E-02) number of electron 674.0000010 magnetization 3.0817653 augmentation part 200.2263107 magnetization 2.4889519 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.034524 electrons x Angstroem Tr[quadrupol] -14247.465322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -2.129106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10452E+00 rms(broyden)= 0.10452E+00 rms(prec ) = 0.11150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 22.2321 2.4660 2.4660 1.8329 1.8329 1.4559 0.9498 0.9498 0.7963 0.7963 0.6587 0.6587 0.5716 0.5160 0.1052 0.3844 0.3231 0.3231 0.3276 0.3061 0.2579 0.2501 0.2071 0.2118 0.1914 0.1672 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52324219 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406620.42027769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08541460 PAW double counting = 61565.26745130 -59944.00455016 entropy T*S EENTRO = 0.00316024 eigenvalues EBANDS = -2452.09740491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04008014 eV energy without entropy = -417.04324038 energy(sigma->0) = -417.04113355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.1001404E+00 (-0.7618612E-03) number of electron 674.0000010 magnetization 2.3526834 augmentation part 200.2408531 magnetization 1.9205290 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.023932 electrons x Angstroem Tr[quadrupol] -14247.092086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.618708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87703E-01 rms(broyden)= 0.87701E-01 rms(prec ) = 0.91228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 22.4841 2.5731 2.5731 1.7568 1.7568 1.4918 1.0293 1.0293 0.7990 0.7990 0.6567 0.6567 0.5962 0.5460 0.4577 0.1052 0.3230 0.3230 0.3546 0.3086 0.2873 0.2582 0.2481 0.2071 0.1914 0.1671 0.1715 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03365818 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406608.44321075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90381603 PAW double counting = 61573.82596784 -59952.73750761 entropy T*S EENTRO = 0.00146179 eigenvalues EBANDS = -2464.32729027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14022050 eV energy without entropy = -417.14168228 energy(sigma->0) = -417.14070776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.8666071E-01 (-0.6119110E-03) number of electron 674.0000010 magnetization 1.6668645 augmentation part 200.2447062 magnetization 1.3874154 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.025329 electrons x Angstroem Tr[quadrupol] -14246.652148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.788790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77242E-01 rms(broyden)= 0.77241E-01 rms(prec ) = 0.84266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 22.8882 2.7197 2.7197 1.7699 1.4993 1.4993 1.2135 1.2135 0.7651 0.7651 0.7636 0.6582 0.6582 0.5943 0.5943 0.1052 0.4013 0.3230 0.3230 0.3470 0.3102 0.2730 0.2579 0.2488 0.2071 0.1914 0.1723 0.1676 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86357394 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406595.77445981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77050830 PAW double counting = 61571.82514972 -59950.74288295 entropy T*S EENTRO = -0.00042309 eigenvalues EBANDS = -2476.77123161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22688121 eV energy without entropy = -417.22645812 energy(sigma->0) = -417.22674018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.7792578E-01 (-0.7520293E-03) number of electron 674.0000010 magnetization 0.6599666 augmentation part 200.2380158 magnetization 0.5214135 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.028482 electrons x Angstroem Tr[quadrupol] -14246.274815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.926431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56855E-01 rms(broyden)= 0.56853E-01 rms(prec ) = 0.58560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 23.5643 2.8572 2.8572 1.9966 1.4211 1.4211 1.4069 1.0570 1.0570 0.8091 0.8091 0.6614 0.6614 0.6380 0.5149 0.5149 0.1052 0.3680 0.3229 0.3229 0.3262 0.3082 0.2618 0.2556 0.2480 0.2071 0.1914 0.1721 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72592805 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406584.77215144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69241830 PAW double counting = 61555.99047375 -59934.68811808 entropy T*S EENTRO = -0.00041785 eigenvalues EBANDS = -2487.85582401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30480699 eV energy without entropy = -417.30438914 energy(sigma->0) = -417.30466771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11382 total energy-change (2. order) :-0.7874136E-01 (-0.9757836E-03) number of electron 674.0000010 magnetization -0.2888907 augmentation part 200.2361930 magnetization -0.2209377 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.022160 electrons x Angstroem Tr[quadrupol] -14245.797544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.432751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54979E-01 rms(broyden)= 0.54977E-01 rms(prec ) = 0.59130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 24.1473 2.9964 2.9964 2.1050 1.6943 1.5397 1.5397 1.0922 1.0922 0.8282 0.8282 0.6598 0.6598 0.6583 0.5611 0.5611 0.4157 0.1052 0.3230 0.3230 0.3559 0.3100 0.3100 0.2577 0.2493 0.2493 0.2071 0.1914 0.1721 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21961761 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406569.19721414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57862190 PAW double counting = 61549.83911307 -59928.44895836 entropy T*S EENTRO = -0.00082661 eigenvalues EBANDS = -2503.97678610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38354835 eV energy without entropy = -417.38272174 energy(sigma->0) = -417.38327281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11790 total energy-change (2. order) :-0.9328351E-01 (-0.1360762E-02) number of electron 674.0000010 magnetization -0.4605822 augmentation part 200.2359361 magnetization -0.2138966 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.034847 electrons x Angstroem Tr[quadrupol] -14245.287075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -2.045063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59642E-01 rms(broyden)= 0.59641E-01 rms(prec ) = 0.61630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 24.3031 4.0494 2.4681 2.4681 1.5090 1.5090 1.5941 1.2279 1.2279 0.8446 0.8446 0.6591 0.6591 0.6310 0.5916 0.5916 0.4742 0.1052 0.3229 0.3229 0.3606 0.3606 0.3117 0.2915 0.2585 0.2480 0.2480 0.2071 0.1914 0.1720 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60728450 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406553.77529065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45193524 PAW double counting = 61550.06348781 -59928.62802190 entropy T*S EENTRO = -0.00013023 eigenvalues EBANDS = -2518.79898092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47683186 eV energy without entropy = -417.47670163 energy(sigma->0) = -417.47678845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11163 total energy-change (2. order) :-0.6504791E-01 (-0.5195161E-03) number of electron 674.0000010 magnetization -0.4200710 augmentation part 200.2347891 magnetization -0.1567741 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.045802 electrons x Angstroem Tr[quadrupol] -14245.086815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.551341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59077E-01 rms(broyden)= 0.59076E-01 rms(prec ) = 0.61822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 24.3176 4.6544 2.5697 2.5697 1.4686 1.4686 1.5603 1.3191 1.3191 0.8714 0.8714 0.6615 0.6615 0.6280 0.6280 0.5611 0.5611 0.1052 0.4017 0.3229 0.3229 0.3628 0.3084 0.3084 0.2583 0.2507 0.2488 0.2071 0.1914 0.2040 0.1720 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10098126 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406548.21412862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39100510 PAW double counting = 61548.47151313 -59926.97613604 entropy T*S EENTRO = 0.00029379 eigenvalues EBANDS = -2523.91829268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54187977 eV energy without entropy = -417.54217356 energy(sigma->0) = -417.54197770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.6181985E-01 (-0.5667129E-03) number of electron 674.0000010 magnetization -0.2553887 augmentation part 200.2316257 magnetization -0.0240437 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.059774 electrons x Angstroem Tr[quadrupol] -14244.951105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -3.151282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42689E-01 rms(broyden)= 0.42689E-01 rms(prec ) = 0.44308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 24.2836 5.2107 2.6655 2.6655 1.4765 1.4765 1.5133 1.3714 1.3714 0.9010 0.9010 0.6638 0.6638 0.6913 0.6913 0.5322 0.5322 0.5177 0.1052 0.3229 0.3229 0.3716 0.3588 0.3091 0.2963 0.2582 0.2500 0.2473 0.2071 0.1914 0.1673 0.1673 0.1720 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50099670 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406544.87084241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34836398 PAW double counting = 61545.53726735 -59923.94993615 entropy T*S EENTRO = 0.00009856 eigenvalues EBANDS = -2526.77253194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60369962 eV energy without entropy = -417.60379818 energy(sigma->0) = -417.60373248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.5215211E-01 (-0.4680022E-03) number of electron 674.0000010 magnetization -0.2281536 augmentation part 200.2271748 magnetization -0.0606512 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.074565 electrons x Angstroem Tr[quadrupol] -14244.870156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -3.708577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28596E-01 rms(broyden)= 0.28596E-01 rms(prec ) = 0.29502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 24.4160 6.0334 2.6446 2.6446 1.4519 1.4519 1.5351 1.5351 1.4810 0.8941 0.8941 0.7798 0.7798 0.6626 0.6626 0.5918 0.5735 0.5735 0.1052 0.4066 0.3229 0.3229 0.3637 0.3120 0.3109 0.2762 0.2582 0.2477 0.2477 0.2071 0.1914 0.1721 0.1674 0.1674 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94364320 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406543.26630241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32138739 PAW double counting = 61542.63257317 -59920.95490600 entropy T*S EENTRO = -0.00000321 eigenvalues EBANDS = -2527.93512815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65585173 eV energy without entropy = -417.65584852 energy(sigma->0) = -417.65585066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) :-0.5639300E-01 (-0.4037016E-03) number of electron 674.0000010 magnetization -0.2704369 augmentation part 200.2260174 magnetization -0.1409222 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.089107 electrons x Angstroem Tr[quadrupol] -14244.764931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -4.165934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20421E-01 rms(broyden)= 0.20421E-01 rms(prec ) = 0.21889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 24.6514 7.4466 2.7337 2.7337 1.8296 1.8296 1.4729 1.4729 1.2309 0.9204 0.9204 0.8218 0.8218 0.6619 0.6619 0.6459 0.6459 0.5953 0.5247 0.1052 0.3229 0.3229 0.3866 0.3620 0.3091 0.3091 0.2653 0.2581 0.2494 0.2455 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48621718 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406540.46568804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26637464 PAW double counting = 61545.59592057 -59923.92804476 entropy T*S EENTRO = -0.00021241 eigenvalues EBANDS = -2530.26969620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71224473 eV energy without entropy = -417.71203232 energy(sigma->0) = -417.71217393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.6469170E-01 (-0.3392661E-03) number of electron 674.0000010 magnetization -0.2078656 augmentation part 200.2276204 magnetization -0.0941941 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.099224 electrons x Angstroem Tr[quadrupol] -14244.671143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -4.342901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19512E-01 rms(broyden)= 0.19511E-01 rms(prec ) = 0.22346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 24.7087 8.9142 2.9059 2.9059 1.8555 1.8555 1.5133 1.5133 1.1715 0.9698 0.9698 0.9355 0.7952 0.7952 0.6621 0.6621 0.6282 0.5564 0.5564 0.1052 0.4093 0.3229 0.3229 0.3652 0.3542 0.3074 0.3074 0.2634 0.2575 0.2493 0.2455 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30919438 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406537.45727038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19312361 PAW double counting = 61549.30503658 -59927.68574870 entropy T*S EENTRO = -0.00023669 eigenvalues EBANDS = -2533.04391952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77693642 eV energy without entropy = -417.77669973 energy(sigma->0) = -417.77685753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11765 total energy-change (2. order) :-0.9107335E-01 (-0.2961215E-03) number of electron 674.0000010 magnetization -0.0863720 augmentation part 200.2285001 magnetization -0.0097196 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109480 electrons x Angstroem Tr[quadrupol] -14244.652792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction -4.138500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13356E-01 rms(broyden)= 0.13355E-01 rms(prec ) = 0.13988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6333 24.5238 10.4834 3.0384 3.0384 2.1940 1.5268 1.5268 1.4891 1.4891 1.0018 1.0018 1.0263 0.7997 0.7997 0.6623 0.6623 0.6309 0.5889 0.5889 0.4983 0.1052 0.3875 0.3229 0.3229 0.3649 0.3122 0.3122 0.2876 0.2594 0.2557 0.2497 0.2447 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51353248 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406536.26291696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10782849 PAW double counting = 61549.70804337 -59928.09184207 entropy T*S EENTRO = -0.00024683 eigenvalues EBANDS = -2534.44529255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86800978 eV energy without entropy = -417.86776295 energy(sigma->0) = -417.86792750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.4799607E-01 (-0.9963630E-04) number of electron 674.0000010 magnetization -0.0384871 augmentation part 200.2291654 magnetization -0.0025473 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116543 electrons x Angstroem Tr[quadrupol] -14244.669017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -4.057761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94235E-02 rms(broyden)= 0.94230E-02 rms(prec ) = 0.10442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 24.4412 11.2503 3.1147 3.1147 2.3708 1.5242 1.5242 1.5264 1.5264 1.0382 1.0382 0.9762 0.8220 0.8220 0.6621 0.6621 0.6248 0.5939 0.5939 0.5038 0.1052 0.4204 0.3229 0.3229 0.3833 0.3590 0.3093 0.3093 0.2713 0.2584 0.2548 0.2491 0.2449 0.2071 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59422443 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406536.55335876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06549372 PAW double counting = 61551.35504050 -59929.75869455 entropy T*S EENTRO = -0.00028199 eigenvalues EBANDS = -2534.22131348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91600585 eV energy without entropy = -417.91572385 energy(sigma->0) = -417.91591185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.1155633E-01 (-0.2271062E-04) number of electron 674.0000010 magnetization -0.0243256 augmentation part 200.2303850 magnetization -0.0045932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.121231 electrons x Angstroem Tr[quadrupol] -14244.686934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -3.859274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43574E-02 rms(broyden)= 0.43569E-02 rms(prec ) = 0.47107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 24.4108 11.6487 3.1439 3.1439 2.4193 1.6417 1.6417 1.5153 1.5153 1.0756 1.0265 1.0265 0.8280 0.8280 0.6623 0.6623 0.6586 0.6586 0.6393 0.5462 0.5462 0.1052 0.3933 0.3229 0.3229 0.3660 0.3344 0.3065 0.3065 0.2071 0.2674 0.2581 0.2497 0.2476 0.2437 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79267936 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406536.73259885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05198235 PAW double counting = 61553.32149448 -59931.75975011 entropy T*S EENTRO = -0.00037609 eigenvalues EBANDS = -2534.20387761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92756217 eV energy without entropy = -417.92718608 energy(sigma->0) = -417.92743681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8950 total energy-change (2. order) :-0.2885112E-02 (-0.9644302E-05) number of electron 674.0000010 magnetization -0.0048866 augmentation part 200.2308317 magnetization 0.0089171 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124257 electrons x Angstroem Tr[quadrupol] -14244.712414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction -3.584867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33858E-02 rms(broyden)= 0.33856E-02 rms(prec ) = 0.37923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6140 24.3721 11.8571 3.1444 3.1444 2.4325 1.7499 1.7499 1.5082 1.5082 1.2252 1.0572 1.0572 0.8427 0.8427 0.6622 0.6622 0.7037 0.7037 0.6643 0.5566 0.5566 0.1052 0.4002 0.4002 0.3229 0.3229 0.3605 0.3176 0.3107 0.3022 0.2071 0.2643 0.2578 0.2500 0.2463 0.2427 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06706461 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406537.09530530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04978690 PAW double counting = 61552.98282273 -59931.42773751 entropy T*S EENTRO = -0.00037489 eigenvalues EBANDS = -2534.10958812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93044729 eV energy without entropy = -417.93007240 energy(sigma->0) = -417.93032232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8648 total energy-change (2. order) :-0.9957277E-03 (-0.6824977E-05) number of electron 674.0000010 magnetization 0.0088771 augmentation part 200.2308583 magnetization 0.0155060 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.126948 electrons x Angstroem Tr[quadrupol] -14244.761884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -2.904982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22092E-02 rms(broyden)= 0.22090E-02 rms(prec ) = 0.23607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6056 24.3311 11.9566 3.1575 3.1575 2.5173 1.8756 1.8756 1.5055 1.5055 1.3058 1.0937 1.0937 0.8652 0.8652 0.7639 0.7639 0.6623 0.6623 0.6821 0.5710 0.5710 0.5163 0.1052 0.4001 0.3229 0.3229 0.3765 0.3570 0.3114 0.3114 0.2974 0.2071 0.2642 0.2580 0.2496 0.2465 0.2424 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74692975 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406537.66312690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05084910 PAW double counting = 61552.09782778 -59930.54335462 entropy T*S EENTRO = -0.00039002 eigenvalues EBANDS = -2534.22306238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93144301 eV energy without entropy = -417.93105299 energy(sigma->0) = -417.93131301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7522 total energy-change (2. order) :-0.3784483E-03 (-0.2165991E-05) number of electron 674.0000010 magnetization 0.0197520 augmentation part 200.2307527 magnetization 0.0219212 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.131007 electrons x Angstroem Tr[quadrupol] -14244.524389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -7.688370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31672E-02 rms(broyden)= 0.31670E-02 rms(prec ) = 0.43798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 24.3141 12.0206 3.0141 3.0141 2.6826 2.0878 1.8339 1.5093 1.5093 1.3817 1.1183 1.1183 0.8699 0.8699 0.8410 0.8410 0.6623 0.6623 0.6542 0.5805 0.5805 0.5487 0.1052 0.4353 0.3855 0.3721 0.3229 0.3229 0.3375 0.3065 0.3065 0.3008 0.2071 0.2636 0.2578 0.2497 0.2462 0.2422 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96351110 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406538.08657603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05108446 PAW double counting = 61552.12354485 -59930.57566627 entropy T*S EENTRO = -0.00041626 eigenvalues EBANDS = -2529.01018759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93182146 eV energy without entropy = -417.93140520 energy(sigma->0) = -417.93168271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7065 total energy-change (2. order) :-0.2721989E-03 (-0.1464768E-05) number of electron 674.0000010 magnetization 0.0163786 augmentation part 200.2305042 magnetization 0.0150381 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.135324 electrons x Angstroem Tr[quadrupol] -14244.405202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -10.364301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35814E-02 rms(broyden)= 0.35813E-02 rms(prec ) = 0.52577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5796 24.3357 12.0674 2.8702 2.8702 2.7697 2.7697 1.5090 1.5090 1.5657 1.5657 1.2378 1.0587 1.0587 0.8947 0.8461 0.8461 0.6622 0.6622 0.6453 0.6453 0.5721 0.5721 0.5414 0.1052 0.3895 0.3895 0.3229 0.3229 0.3557 0.3184 0.3067 0.3067 0.2071 0.2783 0.2632 0.2579 0.2494 0.2465 0.2420 0.1914 0.1720 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28754608 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406538.47632658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05250147 PAW double counting = 61551.73170649 -59930.18241297 entropy T*S EENTRO = -0.00041180 eigenvalues EBANDS = -2525.94758063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93209366 eV energy without entropy = -417.93168186 energy(sigma->0) = -417.93195640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.3488423E-03 (-0.7142701E-06) number of electron 674.0000010 magnetization 0.0094457 augmentation part 200.2305542 magnetization 0.0082814 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.136170 electrons x Angstroem Tr[quadrupol] -14244.369539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction -11.241656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14250E-02 rms(broyden)= 0.14246E-02 rms(prec ) = 0.15760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 24.2356 12.0604 3.8812 2.4365 2.1852 2.1852 1.4841 1.4841 1.4104 1.4104 0.9359 0.8581 0.8581 0.7337 0.7337 0.6080 0.6080 0.5248 0.4744 0.4744 0.0690 0.4012 0.3908 0.3563 0.1720 0.1652 0.1674 0.1674 0.1914 0.3181 0.3181 0.3082 0.2072 0.2848 0.2424 0.2466 0.2490 0.2672 0.2612 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.41018510 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406538.68631481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05303863 PAW double counting = 61551.30391987 -59929.75171744 entropy T*S EENTRO = -0.00039923 eigenvalues EBANDS = -2524.86403892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93244250 eV energy without entropy = -417.93204328 energy(sigma->0) = -417.93230943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6660 total energy-change (2. order) :-0.3398888E-03 (-0.6633337E-06) number of electron 674.0000010 magnetization 0.0065395 augmentation part 200.2308500 magnetization 0.0065677 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.136657 electrons x Angstroem Tr[quadrupol] -14244.351497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction -11.689522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10433E-02 rms(broyden)= 0.10430E-02 rms(prec ) = 0.12356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5938 24.2355 12.0438 3.9473 2.4808 2.2280 2.2280 1.4806 1.4806 1.4293 1.4293 0.9804 0.8626 0.8626 0.7346 0.7346 0.5147 0.5147 0.6067 0.6067 0.5698 0.0555 0.4256 0.3933 0.3555 0.3555 0.1720 0.1652 0.1674 0.1674 0.1915 0.2072 0.3200 0.3101 0.2984 0.2769 0.2647 0.2423 0.2463 0.2492 0.2547 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96231520 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406538.80696259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05188628 PAW double counting = 61551.48760892 -59929.94111849 entropy T*S EENTRO = -0.00040530 eigenvalues EBANDS = -2524.28899071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93278239 eV energy without entropy = -417.93237710 energy(sigma->0) = -417.93264729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4970 total energy-change (2. order) :-0.1368107E-03 (-0.1678442E-06) number of electron 674.0000010 magnetization 0.0012719 augmentation part 200.2307415 magnetization 0.0020439 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.136937 electrons x Angstroem Tr[quadrupol] -14244.352938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -11.713524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88717E-03 rms(broyden)= 0.88692E-03 rms(prec ) = 0.11560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 24.2593 12.0115 4.0064 2.5475 2.2134 2.2134 1.7334 1.4792 1.4792 1.1958 1.1958 0.8752 0.8752 0.7480 0.7480 0.6627 0.6627 0.6152 0.6152 0.5253 0.5253 0.0591 0.3949 0.3949 0.3495 0.3468 0.1720 0.1652 0.1674 0.1674 0.3194 0.1915 0.2072 0.3061 0.2959 0.2779 0.2643 0.2574 0.2424 0.2506 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.93831078 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406538.97699605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05234135 PAW double counting = 61551.31577499 -59929.76844710 entropy T*S EENTRO = -0.00040467 eigenvalues EBANDS = -2524.09638279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93291920 eV energy without entropy = -417.93251454 energy(sigma->0) = -417.93278431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4693 total energy-change (2. order) :-0.2472110E-03 (-0.1002950E-06) number of electron 674.0000010 magnetization -0.0020652 augmentation part 200.2306872 magnetization -0.0000519 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.137130 electrons x Angstroem Tr[quadrupol] -14244.351886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -11.729991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67847E-03 rms(broyden)= 0.67815E-03 rms(prec ) = 0.85648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 24.2771 11.9775 4.2052 2.7919 2.3088 2.0594 2.0594 1.4782 1.4782 1.2586 1.2586 0.9747 0.9747 0.7708 0.7708 0.6523 0.6523 0.6427 0.6427 0.5236 0.5236 0.0591 0.4257 0.3995 0.3871 0.3594 0.3355 0.1720 0.1652 0.1674 0.1674 0.1914 0.3194 0.2072 0.3067 0.2942 0.2777 0.2643 0.2574 0.2424 0.2508 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.92184159 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.09615699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05250880 PAW double counting = 61551.21537709 -59929.66756819 entropy T*S EENTRO = -0.00040262 eigenvalues EBANDS = -2523.96165039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93316641 eV energy without entropy = -417.93276379 energy(sigma->0) = -417.93303221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3430390E-03 (-0.1692037E-06) number of electron 674.0000010 magnetization -0.0021485 augmentation part 200.2306032 magnetization 0.0003702 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.137234 electrons x Angstroem Tr[quadrupol] -14244.370567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -11.329433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58285E-03 rms(broyden)= 0.58247E-03 rms(prec ) = 0.72137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 24.2761 11.9596 4.5276 3.1804 2.2554 2.0925 2.0925 1.4935 1.4935 1.3523 1.3523 0.9529 0.9529 0.7489 0.7489 0.7226 0.7226 0.6417 0.6417 0.5846 0.5288 0.5288 0.0626 0.4016 0.4016 0.3599 0.3599 0.1720 0.1652 0.1674 0.1674 0.1914 0.2072 0.3197 0.3130 0.3055 0.2892 0.2761 0.2644 0.2572 0.2423 0.2510 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.32239946 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.26088432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05277739 PAW double counting = 61551.15608899 -59929.60820219 entropy T*S EENTRO = -0.00040541 eigenvalues EBANDS = -2524.19816765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93350945 eV energy without entropy = -417.93310405 energy(sigma->0) = -417.93337432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4631 total energy-change (2. order) :-0.3143587E-03 (-0.2166381E-06) number of electron 674.0000010 magnetization -0.0006479 augmentation part 200.2305407 magnetization 0.0015303 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.137298 electrons x Angstroem Tr[quadrupol] -14244.409002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -10.515457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42870E-03 rms(broyden)= 0.42819E-03 rms(prec ) = 0.49072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 20.8797 11.7623 4.2659 2.8453 2.1748 2.1748 1.5449 1.5449 1.5400 1.1932 0.9386 0.8326 0.8326 0.7272 0.7272 0.6628 0.5643 0.5643 0.0493 0.4920 0.4023 0.3947 0.3761 0.3598 0.1913 0.1719 0.1652 0.1673 0.1673 0.3256 0.3070 0.3070 0.2291 0.2902 0.2711 0.2630 0.2554 0.2451 0.2475 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.13637465 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.40126161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05298669 PAW double counting = 61551.16165137 -59929.61405869 entropy T*S EENTRO = -0.00040449 eigenvalues EBANDS = -2524.87199602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93382381 eV energy without entropy = -417.93341932 energy(sigma->0) = -417.93368898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) :-0.2140888E-03 (-0.1123074E-06) number of electron 674.0000010 magnetization -0.0015323 augmentation part 200.2305323 magnetization -0.0000629 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.137269 electrons x Angstroem Tr[quadrupol] -14244.426920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -10.103699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42236E-03 rms(broyden)= 0.42185E-03 rms(prec ) = 0.54102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 20.8877 11.7544 4.3276 3.3930 2.2374 2.2374 1.5439 1.5439 1.5287 1.2278 0.9725 0.8405 0.8405 0.7890 0.7890 0.6997 0.5809 0.5735 0.5735 0.0497 0.4350 0.3960 0.3960 0.3716 0.3537 0.1912 0.1718 0.1652 0.1673 0.1673 0.3237 0.3047 0.3047 0.2293 0.2916 0.2782 0.2638 0.2536 0.2451 0.2472 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54813317 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.43204314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05281541 PAW double counting = 61551.22994878 -59929.68307021 entropy T*S EENTRO = -0.00040485 eigenvalues EBANDS = -2525.25230135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93403790 eV energy without entropy = -417.93363305 energy(sigma->0) = -417.93390295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3586 total energy-change (2. order) :-0.2182925E-03 (-0.5747001E-07) number of electron 674.0000010 magnetization -0.0005875 augmentation part 200.2305329 magnetization 0.0008411 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.137245 electrons x Angstroem Tr[quadrupol] -14244.444565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -9.692445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32311E-03 rms(broyden)= 0.32244E-03 rms(prec ) = 0.37194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 20.9057 11.7740 4.5336 3.7824 2.2468 2.2468 1.5163 1.5163 1.5476 1.4658 1.1712 0.8940 0.8357 0.8357 0.7310 0.7310 0.6526 0.5627 0.5627 0.0522 0.4834 0.4086 0.4086 0.3954 0.3715 0.1911 0.1720 0.1652 0.1673 0.1673 0.3287 0.3202 0.3048 0.3048 0.2291 0.2866 0.2585 0.2585 0.2645 0.2452 0.2477 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.95938715 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.47902707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05276280 PAW double counting = 61551.24152891 -59929.69492039 entropy T*S EENTRO = -0.00040736 eigenvalues EBANDS = -2525.61646453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93425619 eV energy without entropy = -417.93384883 energy(sigma->0) = -417.93412041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3772 total energy-change (2. order) :-0.1786648E-03 (-0.6049923E-07) number of electron 674.0000010 magnetization -0.0010204 augmentation part 200.2304956 magnetization -0.0001057 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.137153 electrons x Angstroem Tr[quadrupol] -14244.483347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -8.867508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29666E-03 rms(broyden)= 0.29593E-03 rms(prec ) = 0.36336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 20.8442 11.7699 5.0811 4.0479 2.3275 2.3275 1.5314 1.5314 1.6664 1.6664 1.1764 0.9521 0.8362 0.8362 0.7534 0.7183 0.7183 0.5815 0.5815 0.0467 0.5434 0.4342 0.3988 0.3988 0.3954 0.3686 0.1908 0.1718 0.1652 0.1673 0.1673 0.2252 0.3246 0.3004 0.3004 0.2999 0.2933 0.2733 0.2641 0.2529 0.2445 0.2470 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.78432506 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.53796634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05281714 PAW double counting = 61551.24198616 -59929.69551754 entropy T*S EENTRO = -0.00040536 eigenvalues EBANDS = -2526.38255826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93443486 eV energy without entropy = -417.93402950 energy(sigma->0) = -417.93429974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) :-0.1435004E-03 (-0.6067092E-07) number of electron 674.0000010 magnetization -0.0017408 augmentation part 200.2304935 magnetization -0.0009125 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.137052 electrons x Angstroem Tr[quadrupol] -14244.522036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -8.043162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19493E-03 rms(broyden)= 0.19382E-03 rms(prec ) = 0.21676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 20.8079 11.7486 6.0356 4.1002 2.4359 2.3155 1.8706 1.5372 1.5372 1.5524 1.2618 0.9777 0.8845 0.8477 0.8477 0.7233 0.7233 0.5765 0.5765 0.5605 0.5282 0.0516 0.4235 0.3999 0.3951 0.1718 0.1673 0.1673 0.1652 0.1908 0.3719 0.3537 0.2234 0.3245 0.3029 0.3029 0.2827 0.2827 0.2801 0.2641 0.2516 0.2444 0.2467 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60867131 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.55723566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05273572 PAW double counting = 61551.23606248 -59929.68963761 entropy T*S EENTRO = -0.00040823 eigenvalues EBANDS = -2527.18765065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93457836 eV energy without entropy = -417.93417013 energy(sigma->0) = -417.93444228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3451 total energy-change (2. order) :-0.8436595E-04 (-0.4916558E-07) number of electron 674.0000010 magnetization -0.0016766 augmentation part 200.2304937 magnetization -0.0008175 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.136988 electrons x Angstroem Tr[quadrupol] -14244.561620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -7.221942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15931E-03 rms(broyden)= 0.15795E-03 rms(prec ) = 0.17210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 11.9912 6.3464 6.3464 3.7025 2.4755 2.2079 1.9337 1.5026 1.5026 1.0308 1.0308 0.8317 0.8317 0.7135 0.7135 0.7118 0.5670 0.5670 0.5341 0.0597 0.4493 0.4064 0.3861 0.3745 0.1717 0.1651 0.1672 0.1672 0.3238 0.3238 0.3087 0.3087 0.2918 0.2792 0.2662 0.2630 0.2413 0.2413 0.2494 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42989230 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.56201010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05267083 PAW double counting = 61551.21357912 -59929.66705669 entropy T*S EENTRO = -0.00040835 eigenvalues EBANDS = -2528.00421413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93466272 eV energy without entropy = -417.93425437 energy(sigma->0) = -417.93452661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3257 total energy-change (2. order) :-0.4139067E-04 (-0.3979411E-07) number of electron 674.0000010 magnetization -0.0013974 augmentation part 200.2304888 magnetization -0.0007048 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.137006 electrons x Angstroem Tr[quadrupol] -14244.601977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -6.405333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11756E-03 rms(broyden)= 0.11571E-03 rms(prec ) = 0.12786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 12.0226 6.8142 6.8142 3.7135 2.5369 2.2194 1.9525 1.6700 1.5054 1.0548 1.0548 0.8690 0.8690 0.7422 0.7422 0.6725 0.6725 0.5595 0.5595 0.0600 0.4686 0.4686 0.4064 0.3733 0.3661 0.1717 0.1651 0.1672 0.1672 0.3285 0.3101 0.3101 0.2904 0.2821 0.2362 0.2413 0.2461 0.2507 0.2656 0.2634 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.24650063 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.57049389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05266974 PAW double counting = 61551.18792424 -59929.64127055 entropy T*S EENTRO = -0.00040738 eigenvalues EBANDS = -2528.81251119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93470412 eV energy without entropy = -417.93429674 energy(sigma->0) = -417.93456832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2943 total energy-change (2. order) :-0.2491234E-04 (-0.2616526E-07) number of electron 674.0000010 magnetization -0.0008489 augmentation part 200.2304861 magnetization -0.0003326 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.137042 electrons x Angstroem Tr[quadrupol] -14244.663323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction -5.180395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94944E-04 rms(broyden)= 0.92650E-04 rms(prec ) = 0.11289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 12.1273 8.8298 5.7351 3.7054 2.6375 2.2020 1.9868 1.8478 1.4942 1.0640 1.0640 0.9598 0.9598 0.7658 0.7658 0.7066 0.7066 0.5959 0.5595 0.5595 0.0503 0.4759 0.4075 0.3975 0.3759 0.1717 0.1651 0.1672 0.1672 0.3451 0.3294 0.3104 0.3104 0.2901 0.2315 0.2804 0.2418 0.2418 0.2461 0.2680 0.2631 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47143861 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.56806806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05265627 PAW double counting = 61551.18986120 -59929.64319052 entropy T*S EENTRO = -0.00040829 eigenvalues EBANDS = -2530.03990253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93472903 eV energy without entropy = -417.93432074 energy(sigma->0) = -417.93459293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2875 total energy-change (2. order) :-0.1561341E-04 (-0.2339389E-07) number of electron 674.0000010 magnetization -0.0007450 augmentation part 200.2304794 magnetization -0.0004299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.137075 electrons x Angstroem Tr[quadrupol] -14244.683577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -4.772648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77021E-04 rms(broyden)= 0.74181E-04 rms(prec ) = 0.95574E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 12.2437 9.5135 5.6086 3.6919 2.7802 2.1168 2.1168 1.9334 1.4609 1.1829 1.0634 1.0634 0.8607 0.8607 0.7534 0.7229 0.7229 0.0535 0.6218 0.5860 0.5394 0.5394 0.4685 0.4075 0.1651 0.1673 0.1673 0.1717 0.3760 0.3569 0.3502 0.2135 0.3233 0.3098 0.3098 0.2922 0.2797 0.2647 0.2611 0.2416 0.2481 0.2481 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87918515 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.56535428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05264916 PAW double counting = 61551.19960258 -59929.65293298 entropy T*S EENTRO = -0.00040805 eigenvalues EBANDS = -2530.45037051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93474464 eV energy without entropy = -417.93433659 energy(sigma->0) = -417.93460862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2682 total energy-change (2. order) :-0.9077681E-05 (-0.1845373E-07) number of electron 674.0000010 magnetization -0.0007450 augmentation part 200.2304794 magnetization -0.0004299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.137070 electrons x Angstroem Tr[quadrupol] -14244.683305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -4.772469 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87936501 Ewald energy TEWEN = 356624.65225097 -Hartree energ DENC = -406539.55909491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05261905 PAW double counting = 61551.20879190 -59929.66215408 entropy T*S EENTRO = -0.00040786 eigenvalues EBANDS = -2530.45675711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93475372 eV energy without entropy = -417.93434586 energy(sigma->0) = -417.93461777 -------------------------------------------------------------------------------------------------------- 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 -73.8275 2 -73.8296 3 -73.8354 4 -73.8403 5 -73.8144 6 -73.8097 7 -73.8183 8 -73.8176 9 -73.8471 10 -73.8243 11 -73.8423 12 -73.8174 13 -73.8349 14 -73.8402 15 -73.8431 16 -73.8261 17 -74.3556 18 -74.3579 19 -74.3400 20 -74.3287 21 -74.3592 22 -74.3530 23 -74.3389 24 -74.3550 25 -74.3254 26 -74.3504 27 -74.3479 28 -74.3545 29 -74.3630 30 -74.3622 31 -74.3567 32 -74.3241 33 -74.3513 34 -74.3425 35 -74.3536 36 -74.3555 37 -74.3532 38 -74.3449 39 -74.3474 40 -74.3560 41 -74.3280 42 -74.3406 43 -74.3371 44 -74.3255 45 -74.3206 46 -74.3447 47 -74.3695 48 -74.3450 49 -73.8314 50 -73.8483 51 -73.8487 52 -73.8620 53 -74.2114 54 -73.8101 55 -73.8380 56 -73.8559 57 -73.8615 58 -73.8378 59 -73.8450 60 -73.8312 61 -73.8597 62 -73.8227 63 -73.8090 64 -73.8573 65 -40.3094 66 -40.1568 67 -39.6167 68 -40.6571 69 -77.0067 70 -77.1836 71 -77.0343 72 -75.9041 73 -95.1525 E-fermi : -0.1843 XC(G=0): -5.1104 alpha+bet : -5.3909 Fermi energy: -0.1842761519 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5721 1.00000 2 -21.5801 1.00000 3 -21.2443 1.00000 4 -20.5243 1.00000 5 -12.8108 1.00000 6 -9.9169 1.00000 7 -9.7742 1.00000 8 -9.4620 1.00000 9 -8.4308 1.00000 10 -7.9609 1.00000 11 -7.9369 1.00000 12 -7.9356 1.00000 13 -7.9326 1.00000 14 -7.9297 1.00000 15 -7.9271 1.00000 16 -7.7562 1.00000 17 -7.3051 1.00000 18 -7.2533 1.00000 19 -7.1836 1.00000 20 -7.0129 1.00000 21 -7.0044 1.00000 22 -6.9999 1.00000 23 -6.9486 1.00000 24 -6.8632 1.00000 25 -6.8608 1.00000 26 -6.8593 1.00000 27 -6.8491 1.00000 28 -6.8465 1.00000 29 -6.8434 1.00000 30 -6.8407 1.00000 31 -6.8342 1.00000 32 -6.6335 1.00000 33 -6.3987 1.00000 34 -6.3957 1.00000 35 -6.3812 1.00000 36 -6.1088 1.00000 37 -6.1064 1.00000 38 -6.1009 1.00000 39 -6.0984 1.00000 40 -6.0967 1.00000 41 -6.0949 1.00000 42 -6.0932 1.00000 43 -6.0913 1.00000 44 -6.0878 1.00000 45 -6.0852 1.00000 46 -6.0824 1.00000 47 -6.0805 1.00000 48 -6.0782 1.00000 49 -6.0746 1.00000 50 -6.0700 1.00000 51 -6.0026 1.00000 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81076 E6 (eV) : -20.0027 E8 (eV) : -17.8080 % 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 392059.49989391888.47674************ -252.05754 -165.57440 120.86257 Hartree402386.16461402213.80442************ -208.00308 -139.12833 88.49716 E(xc) -2991.42764 -2991.30978 -3009.63643 -0.14517 -0.16603 0.10952 Local ************************813230.13066 457.18836 308.42093 -203.82540 n-local 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-.184E+02 -.937E-06 -.195E-04 -.484E-04 ----------------------------------------------------------------------------------------------- -.329E+02 -.110E+02 0.257E+02 0.455E-12 -.227E-12 0.200E-10 0.329E+02 0.110E+02 -.256E+02 0.234E-03 -.169E-03 -.226E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96154 6.34734 0.04540 0.000547 0.003013 -0.004357 9.57732 8.75014 0.04395 0.001766 0.000973 -0.000895 8.19169 6.34940 0.06002 0.001121 0.003200 0.009052 6.80538 8.74842 0.06084 0.003583 0.002278 0.007015 12.34627 3.94697 0.04195 0.000254 0.003151 -0.011308 10.96314 1.54819 0.04605 -0.000680 0.000406 -0.005941 9.57826 3.94811 0.04957 0.001163 0.001525 -0.000836 2.64694 1.54817 0.03693 0.000706 -0.000394 -0.007886 15.12193 8.74914 0.06181 -0.001970 0.001420 0.006176 13.73372 6.34992 0.05059 0.002008 0.000770 -0.001670 12.34735 8.74929 0.05116 0.000222 0.001454 -0.003888 5.42093 6.34929 0.05965 0.000932 0.004479 0.011745 8.19224 1.54794 0.04830 0.002513 0.000488 -0.001410 6.80764 3.94852 0.05886 0.000851 0.002254 -0.002931 5.41942 1.54668 0.05066 0.001017 0.002070 -0.008814 4.03391 3.94686 0.04855 -0.000333 0.004570 -0.012645 12.34717 7.14483 2.34207 -0.000830 -0.003773 -0.004591 10.95869 4.74228 2.34497 0.004250 -0.005921 -0.009790 9.57472 7.14909 2.34517 0.001490 -0.002950 -0.001067 13.73361 4.74477 2.33435 -0.006053 -0.009073 -0.014343 10.96103 9.54414 2.34695 0.001551 0.003639 -0.009687 4.03254 2.34264 2.33818 -0.001875 0.001731 -0.017028 8.19230 9.54497 2.34031 -0.000629 0.000588 -0.002947 12.34415 2.33794 2.33628 0.001581 0.001204 -0.008166 8.18628 4.74866 2.35743 -0.004227 -0.006791 -0.002807 6.79932 7.14168 2.37118 0.000716 -0.006304 -0.002664 5.41834 4.74566 2.35385 -0.005007 -0.014195 -0.007954 15.12335 7.14205 2.36115 -0.007128 -0.004863 -0.001953 9.57712 2.34080 2.34494 -0.005447 -0.002597 -0.000061 13.73198 9.54298 2.34789 -0.001828 -0.005848 0.000359 6.80455 2.34281 2.34640 -0.006502 0.000202 -0.005111 16.50635 9.53260 2.36021 -0.004078 -0.002925 -0.000522 5.42124 3.13123 4.59943 -0.006503 -0.010792 0.008720 4.02573 5.53125 4.60297 0.005917 -0.001675 0.031379 2.62952 3.13158 4.58114 -0.002563 -0.008181 0.006594 12.33763 5.53107 4.59062 -0.001370 -0.007398 0.006180 6.80886 0.74046 4.60368 -0.004970 -0.009087 0.012617 10.95938 7.93507 4.60126 -0.006520 -0.005636 0.012257 4.02811 0.73766 4.59883 -0.004460 -0.008096 0.004378 13.72997 7.94228 4.60410 -0.001944 -0.011206 0.015122 9.57126 5.53337 4.60899 -0.007304 -0.005027 0.011189 8.19773 3.13899 4.60603 -0.014324 -0.007856 0.015901 6.79507 5.53553 4.63383 -0.011395 0.000398 0.040594 10.95368 3.13447 4.61042 0.001075 -0.012773 0.004640 8.18960 7.93945 4.60949 -0.005316 -0.014787 0.025994 1.25319 0.73129 4.60100 -0.008401 -0.002652 0.009863 5.41620 7.91636 4.65462 -0.004256 -0.019125 0.027003 9.57882 0.73598 4.60320 -0.005043 -0.011796 0.017671 6.81168 3.89431 6.90622 -0.013432 0.002822 -0.015921 5.41448 1.51512 6.90412 -0.010092 -0.009698 -0.026328 4.00459 3.88635 6.85735 0.007745 0.011199 -0.010001 8.18898 1.52493 6.91702 -0.010031 -0.016031 -0.010722 5.40368 6.30011 6.94535 -0.003055 0.005231 0.029305 15.10372 8.74324 6.90842 -0.001812 -0.019153 -0.011942 13.69580 6.32931 6.87126 0.010583 -0.017781 -0.011733 12.33777 8.73287 6.90322 -0.005664 -0.014794 -0.012477 2.63609 1.51849 6.90079 -0.005555 -0.003857 -0.022519 12.33266 3.92404 6.90481 -0.002318 -0.011088 -0.029513 10.95639 1.52916 6.91155 -0.006183 -0.014751 -0.003788 9.57261 3.92468 6.94052 -0.005629 -0.007284 -0.035043 9.56984 8.72546 6.90425 -0.007048 -0.011543 -0.009674 8.20016 6.32402 6.91852 -0.011837 -0.003581 -0.043448 6.80876 8.73593 6.91554 -0.009734 -0.018854 -0.003957 10.95027 6.32720 6.90792 -0.002936 -0.011056 -0.014894 8.77410 3.19594 9.24053 -0.012350 -0.136822 -0.489508 8.33247 5.65427 9.06634 -0.018794 -0.004527 -0.606315 5.60562 5.16105 9.45612 0.229646 -0.187018 0.160670 5.40021 6.72795 9.56425 -0.066849 -0.131372 -0.057371 8.34456 5.72590 10.06259 0.097215 0.103788 0.740881 5.07384 5.93272 9.09202 -0.096587 0.698455 0.113779 8.83517 3.25687 10.22914 -0.060666 0.112068 0.357826 6.46343 4.10009 10.30734 0.765630 0.023224 0.125860 7.84687 4.38999 10.81732 -0.662554 -0.175674 -0.246339 ----------------------------------------------------------------------------------- total drift: 0.000071 -0.000484 -0.002322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7455137574 eV energy without entropy= -455.7451058972 energy(sigma->0) = -455.74537780 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 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 7.835 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 7.838 35 0.366 0.273 7.198 7.838 36 0.366 0.273 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 7.835 43 0.365 0.273 7.197 7.835 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 7.211 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 0.639 0.339 2.116 66 1.139 0.662 0.335 2.136 67 1.128 0.727 0.341 2.196 68 1.165 0.612 0.346 2.123 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 0.780 73 0.518 0.670 0.098 1.286 -------------------------------------------------- tot 29.37 21.46 462.29 513.12 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): 5250.375 User time (sec): 4173.258 System time (sec): 1077.117 Elapsed time (sec): 5253.884 Maximum memory used (kb): 212868. Average memory used (kb): N/A Minor page faults: 128947 Major page faults: 0 Voluntary context switches: 3188