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 19:31:15 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 0.001- 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 2.81 2 0.408 0.911 0.001- 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 2.81 3 0.408 0.661 0.002- 1 2.77 4 2.77 12 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 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80 26 2.82 5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.80 24 2.80 18 2.81 6 0.908 0.161 0.002- 5 2.77 8 2.77 13 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 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 2 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79 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 2.78 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 17 2.80 21 2.80 30 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 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 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 11 2.77 2 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 10 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 20 2.77 19 2.77 18 2.78 28 2.78 10 2.79 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78 44 2.78 7 2.79 5 2.81 1 2.81 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 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 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 23 2.77 37 2.77 38 2.77 30 2.77 17 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 20 2.77 39 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 22 2.77 24 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 32 2.77 18 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 43 2.78 29 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 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.82 27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.78 12 2.80 14 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- 24 2.77 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 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 40 2.77 48 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 30 2.77 21 2.77 29 2.77 42 2.77 22 2.77 27 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.82 34 0.075 0.576 0.158- 27 2.76 28 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78 40 2.78 51 2.79 55 2.79 53 2.83 35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 46 2.77 20 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 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77 34 2.78 40 2.79 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 38 2.78 39 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 2.81 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.77 46 2.78 38 2.78 37 2.78 50 2.80 57 2.80 61 2.82 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 2.79 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 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78 33 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 41 2.78 42 2.78 27 2.78 25 2.78 45 2.78 62 2.80 49 2.80 53 2.81 44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.78 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 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 23 2.78 43 2.78 61 2.79 63 2.81 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 2.78 39 2.78 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 26 2.78 54 2.78 63 2.78 46 2.78 28 2.79 48 2.79 53 2.81 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 40 2.77 42 2.77 29 2.77 47 2.79 59 2.80 54 2.80 52 2.81 49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80 51 2.81 50 0.410 0.158 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 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 2.78 37 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.67 67 2.77 49 2.79 51 2.79 62 2.80 55 2.80 47 2.81 43 2.81 54 2.81 63 2.81 34 2.83 54 0.907 0.910 0.238- 52 2.75 56 2.77 59 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 0.236- 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 0.909 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 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.80 39 2.80 35 2.83 58 0.908 0.409 0.238- 60 2.76 51 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 57 2.77 52 2.77 54 2.77 60 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 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81 39 2.82 62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 53 2.80 43 2.80 41 2.80 49 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 2.81 53 2.81 46 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 0.332 0.318- 71 1.00 60 2.54 66 0.456 0.590 0.312- 69 1.01 62 2.25 67 0.236 0.539 0.326- 70 1.01 68 1.58 53 2.77 68 0.136 0.701 0.330- 70 0.97 67 1.58 53 2.67 69 0.454 0.597 0.347- 66 1.01 70 0.148 0.620 0.313- 68 0.97 67 1.01 71 0.628 0.339 0.352- 65 1.00 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) 0.658187060 0.661144320 0.001479070 0.408216210 0.911406130 0.001423660 0.408222650 0.661411010 0.002076480 0.158313810 0.911196250 0.002109260 0.908066930 0.411154340 0.001314720 0.908288370 0.161275510 0.001515340 0.658362400 0.411287810 0.001654280 0.158185210 0.161295060 0.001135910 0.908406660 0.911288390 0.002146490 0.908110120 0.661458030 0.001667850 0.658110260 0.911322230 0.001694680 0.158358590 0.661406980 0.002094690 0.658365970 0.161278790 0.001599520 0.408481340 0.411336130 0.001994220 0.408337580 0.161144940 0.001661040 0.158363590 0.411162330 0.001555560 0.741651040 0.744142720 0.080547440 0.741514850 0.493870870 0.080663760 0.491394570 0.744625130 0.080696940 0.991644790 0.494152290 0.080233190 0.491697930 0.994027400 0.080735170 0.241748780 0.243949370 0.080356680 0.241969220 0.994106800 0.080518040 0.991669190 0.243377930 0.080310630 0.491178360 0.494577490 0.081146220 0.241440090 0.743805750 0.081701900 0.241651140 0.494215990 0.080973670 0.992198090 0.743825470 0.081311150 0.742061740 0.243698310 0.080675980 0.741681800 0.993889430 0.080806020 0.491894030 0.243960890 0.080709610 0.992515690 0.992743440 0.081265120 0.326022010 0.325884800 0.158199600 0.075148060 0.575888070 0.158369860 0.074003320 0.325983380 0.157539220 0.824769120 0.575983610 0.157936160 0.575684000 0.077091370 0.158438590 0.575339860 0.826437220 0.158343180 0.324942450 0.076805290 0.158243070 0.824842760 0.827146280 0.158468960 0.575193090 0.576274120 0.158637640 0.576158580 0.326803020 0.158525430 0.324699620 0.576313000 0.159488770 0.824785350 0.326325070 0.158678140 0.325265230 0.826898430 0.158678530 0.075040290 0.075986430 0.158374530 0.076330500 0.824397640 0.160280540 0.825789850 0.076523690 0.158478350 0.411713190 0.405250410 0.237677040 0.409531110 0.157585950 0.237629560 0.158843110 0.404548580 0.235876970 0.659398300 0.158676580 0.238117520 0.159550080 0.656059560 0.239189800 0.907067130 0.910432830 0.237890090 0.905758640 0.659034270 0.236433960 0.658133550 0.909408950 0.237626720 0.158670450 0.157949970 0.237497190 0.907978010 0.408607560 0.237640640 0.908643170 0.159172860 0.237968020 0.659063850 0.408707910 0.238937520 0.408831330 0.908677280 0.237677210 0.410398990 0.658543570 0.238142420 0.159238520 0.909736070 0.238155100 0.658138560 0.658957650 0.237794870 0.624974890 0.331586690 0.317981590 0.456230120 0.589984610 0.311998960 0.236189580 0.538560110 0.325933370 0.135779310 0.701129600 0.330028900 0.454076490 0.596657280 0.346689490 0.147936660 0.619775660 0.313205330 0.627659270 0.339077670 0.352087800 0.369031280 0.426967350 0.354975070 0.479026440 0.456951550 0.372171380 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) 0.65818706 0.66114432 0.00147907 0.40821621 0.91140613 0.00142366 0.40822265 0.66141101 0.00207648 0.15831381 0.91119625 0.00210926 0.90806693 0.41115434 0.00131472 0.90828837 0.16127551 0.00151534 0.65836240 0.41128781 0.00165428 0.15818521 0.16129506 0.00113591 0.90840666 0.91128839 0.00214649 0.90811012 0.66145803 0.00166785 0.65811026 0.91132223 0.00169468 0.15835859 0.66140698 0.00209469 0.65836597 0.16127879 0.00159952 0.40848134 0.41133613 0.00199422 0.40833758 0.16114494 0.00166104 0.15836359 0.41116233 0.00155556 0.74165104 0.74414272 0.08054744 0.74151485 0.49387087 0.08066376 0.49139457 0.74462513 0.08069694 0.99164479 0.49415229 0.08023319 0.49169793 0.99402740 0.08073517 0.24174878 0.24394937 0.08035668 0.24196922 0.99410680 0.08051804 0.99166919 0.24337793 0.08031063 0.49117836 0.49457749 0.08114622 0.24144009 0.74380575 0.08170190 0.24165114 0.49421599 0.08097367 0.99219809 0.74382547 0.08131115 0.74206174 0.24369831 0.08067598 0.74168180 0.99388943 0.08080602 0.49189403 0.24396089 0.08070961 0.99251569 0.99274344 0.08126512 0.32602201 0.32588480 0.15819960 0.07514806 0.57588807 0.15836986 0.07400332 0.32598338 0.15753922 0.82476912 0.57598361 0.15793616 0.57568400 0.07709137 0.15843859 0.57533986 0.82643722 0.15834318 0.32494245 0.07680529 0.15824307 0.82484276 0.82714628 0.15846896 0.57519309 0.57627412 0.15863764 0.57615858 0.32680302 0.15852543 0.32469962 0.57631300 0.15948877 0.82478535 0.32632507 0.15867814 0.32526523 0.82689843 0.15867853 0.07504029 0.07598643 0.15837453 0.07633050 0.82439764 0.16028054 0.82578985 0.07652369 0.15847835 0.41171319 0.40525041 0.23767704 0.40953111 0.15758595 0.23762956 0.15884311 0.40454858 0.23587697 0.65939830 0.15867658 0.23811752 0.15955008 0.65605956 0.23918980 0.90706713 0.91043283 0.23789009 0.90575864 0.65903427 0.23643396 0.65813355 0.90940895 0.23762672 0.15867045 0.15794997 0.23749719 0.90797801 0.40860756 0.23764064 0.90864317 0.15917286 0.23796802 0.65906385 0.40870791 0.23893752 0.40883133 0.90867728 0.23767721 0.41039899 0.65854357 0.23814242 0.15923852 0.90973607 0.23815510 0.65813856 0.65895765 0.23779487 0.62497489 0.33158669 0.31798159 0.45623012 0.58998461 0.31199896 0.23618958 0.53856011 0.32593337 0.13577931 0.70112960 0.33002890 0.45407649 0.59665728 0.34668949 0.14793666 0.61977566 0.31320533 0.62765927 0.33907767 0.35208780 0.36903128 0.42696735 0.35497507 0.47902644 0.45695155 0.37217138 position of ions in cartesian coordinates (Angst): 10.96227261 6.34800096 0.04297055 9.57818469 8.75089872 0.04136076 8.19242099 6.35056159 0.06032676 6.80637872 8.74888355 0.06127909 12.34685872 3.94771318 0.03819579 10.96412334 1.54849261 0.04402428 9.57914986 3.94899469 0.04806083 2.64791422 1.54868032 0.03300093 15.12309269 8.74976824 0.06236071 13.73488321 6.35101305 0.04845507 12.34826953 8.75009315 0.04923454 5.42218121 6.35052290 0.06085580 8.19327728 1.54852410 0.04646992 6.80901180 3.94945864 0.05793690 5.42049594 1.54723893 0.04825722 4.03501828 3.94778989 0.04519277 12.34772664 7.14491308 2.34009751 10.95884757 4.74191891 2.34347689 9.57583281 7.14954495 2.34444085 13.73357283 4.74462098 2.33096779 10.96174480 9.54418982 2.34555152 4.03256495 2.34228865 2.33455548 8.19346813 9.54495218 2.33924337 12.34368857 2.33680194 2.33321761 8.18730946 4.74870355 2.35749352 6.80007070 7.14167765 2.37363736 5.41882258 4.74523260 2.35248052 15.12375766 7.14186699 2.36228513 9.57809215 2.33987808 2.34383191 13.73252573 9.54286509 2.34760989 6.80596378 2.34239926 2.34480894 16.50714284 9.53186183 2.36094785 5.42109854 3.12899462 4.59608016 4.02556484 5.52941001 4.60102662 2.62753941 3.12994114 4.57689453 12.33706696 5.53032734 4.58842659 6.80990204 0.74019556 4.60302339 10.96004683 7.93506668 4.60025150 4.02837010 0.73744875 4.59734307 13.73019076 7.94187474 4.60390572 9.57165331 5.53311668 4.60880628 8.19942737 3.13781095 4.60554631 6.79467319 5.53348999 4.63353366 10.95327761 3.13322189 4.60998290 8.19005151 7.93949500 4.60999423 1.25319094 0.72958644 4.60116230 5.41627446 7.91548358 4.65653649 9.57965328 0.73474496 4.60417852 6.81110712 3.89102638 6.90509159 5.41399941 1.51306716 6.90371218 4.00367169 3.88428773 6.85279521 8.19029740 1.52353889 6.91788860 5.40574799 6.29917945 6.94904092 15.10349870 8.74155355 6.91128121 13.69537660 6.32774124 6.86897712 12.33792157 8.73172273 6.90362967 2.63475070 1.51656232 6.89986651 12.33175493 3.92326018 6.90403408 10.95640104 1.52830394 6.91354526 9.57262522 3.92422369 6.94171158 9.56987723 8.72469757 6.90509653 8.20065434 6.32302976 6.91861200 6.80853646 8.73486358 6.91898039 10.94961320 6.32700557 6.90851484 8.76716687 3.18374152 9.23813256 8.32872635 5.66475844 9.06432273 5.60409017 5.17100426 9.46915096 5.39204733 6.73192106 9.58813599 8.34183887 5.72882632 10.07216634 5.07585325 5.95079828 9.09937069 8.83845418 3.25566644 10.22900027 6.45828386 4.09954236 10.31288243 7.84400490 4.38743673 10.81247674 -------------------------------------------------------------------------------------------------------- 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 4542 (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) : 0.4231761E+04 (-0.2539360E+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 236, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14240.405227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007318 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970154 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406965.56784146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21974703 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00171637 eigenvalues EBANDS = 2477.10774369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.76137057 eV energy without entropy = 4231.76308694 energy(sigma->0) = 4231.76194269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4335970E+04 (-0.3932073E+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 236, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14240.405227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007318 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970154 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406965.56784146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21974703 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00069557 eigenvalues EBANDS = -1858.86283018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.20818251 eV energy without entropy = -104.20748694 energy(sigma->0) = -104.20795065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3225525E+03 (-0.3019808E+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 236, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14240.405227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007318 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970154 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406965.56784146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21974703 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00888695 eigenvalues EBANDS = -2181.42493275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76070255 eV energy without entropy = -426.76958950 energy(sigma->0) = -426.76366487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8513778E+01 (-0.8403469E+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 236, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14240.405227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007318 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970154 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406965.56784146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21974703 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01191961 eigenvalues EBANDS = -2189.94174350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27448065 eV energy without entropy = -435.28640026 energy(sigma->0) = -435.27845385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2988920E+00 (-0.2979145E+00) number of electron 674.0000010 magnetization 69.7834766 augmentation part 188.6875741 magnetization 54.6252778 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14240.405227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99149E+01 rms(broyden)= 0.99145E+01 rms(prec ) = 0.99817E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970154 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406965.56784146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21974703 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01216544 eigenvalues EBANDS = -2190.24088129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57337260 eV energy without entropy = -435.58553805 energy(sigma->0) = -435.57742775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5666743E+02 (-0.1142823E+02) number of electron 674.0000010 magnetization 66.4097551 augmentation part 198.5208431 magnetization 48.1257870 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.047206 electrons x Angstroem Tr[quadrupol] -14231.458077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 0.236161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67272E+01 rms(broyden)= 0.67270E+01 rms(prec ) = 0.69101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88847904 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406239.04806057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.65304899 PAW double counting = 52060.26899063 -50351.44220575 entropy T*S EENTRO = 0.00499419 eigenvalues EBANDS = -2777.72300144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90594246 eV energy without entropy = -378.91093665 energy(sigma->0) = -378.90760719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9889 total energy-change (2. order) :-0.1155120E+03 (-0.1563321E+02) number of electron 674.0000010 magnetization 63.2874378 augmentation part 194.5977200 magnetization 52.8093248 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.610805 electrons x Angstroem Tr[quadrupol] -14255.394341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010915 eV added-field ion interaction -13.990183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89278E+01 rms(broyden)= 0.89276E+01 rms(prec ) = 0.99413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 1.4176 0.3555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.65128517 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -407059.31649253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83479548 PAW double counting = 57238.83300939 -55576.34364485 entropy T*S EENTRO = -0.00293372 eigenvalues EBANDS = -1998.56575613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.41792475 eV energy without entropy = -494.41499103 energy(sigma->0) = -494.41694684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9805 total energy-change (2. order) : 0.1093915E+03 (-0.5746673E+01) number of electron 674.0000010 magnetization 61.3830466 augmentation part 201.4740065 magnetization 46.3889401 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.295956 electrons x Angstroem Tr[quadrupol] -14243.199450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002562 eV added-field ion interaction 5.895711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33936E+01 rms(broyden)= 0.33934E+01 rms(prec ) = 0.40440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 1.8903 0.6119 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.54553166 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406463.61267629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.11463621 PAW double counting = 60419.18926098 -58791.38493024 entropy T*S EENTRO = -0.00121093 eigenvalues EBANDS = -2475.36880160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.02637776 eV energy without entropy = -385.02516684 energy(sigma->0) = -385.02597412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1397896E+03 (-0.4996719E+01) number of electron 674.0000010 magnetization 59.4734146 augmentation part 196.5907247 magnetization 46.7951570 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.436942 electrons x Angstroem Tr[quadrupol] -14237.711273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.345579 eV added-field ion interaction -37.703257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91133E+01 rms(broyden)= 0.91130E+01 rms(prec ) = 0.12633E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 2.1643 0.7285 0.3141 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.60354712 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406397.47901785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.77297316 PAW double counting = 61253.23308511 -59629.51220817 entropy T*S EENTRO = -0.00416534 eigenvalues EBANDS = -2631.92200401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.81597754 eV energy without entropy = -524.81181220 energy(sigma->0) = -524.81458909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) : 0.1385563E+03 (-0.3333050E+01) number of electron 674.0000011 magnetization 58.1710778 augmentation part 201.4346196 magnetization 40.6295520 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.603403 electrons x Angstroem Tr[quadrupol] -14244.175378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010652 eV added-field ion interaction -0.581981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35424E+01 rms(broyden)= 0.35421E+01 rms(prec ) = 0.39318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.2264 0.7507 0.3823 0.2730 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05975072 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406515.21968799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23986232 PAW double counting = 62102.53356862 -60486.69476750 entropy T*S EENTRO = 0.00960097 eigenvalues EBANDS = -2409.67977369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.25963413 eV energy without entropy = -386.26923510 energy(sigma->0) = -386.26283445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) : 0.1058761E+02 (-0.6720886E+00) number of electron 674.0000011 magnetization 57.4065212 augmentation part 201.3308550 magnetization 40.6751760 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.097688 electrons x Angstroem Tr[quadrupol] -14243.979313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction 0.094220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18258E+01 rms(broyden)= 0.18257E+01 rms(prec ) = 0.20399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7028 2.0002 0.7312 0.7312 0.3240 0.3240 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74632398 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406522.04664014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.57644438 PAW double counting = 62334.80879917 -60719.87549441 entropy T*S EENTRO = 0.00072375 eigenvalues EBANDS = -2390.37399172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.67202256 eV energy without entropy = -375.67274631 energy(sigma->0) = -375.67226381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.4060075E+01 (-0.5324126E+00) number of electron 674.0000011 magnetization 56.1947918 augmentation part 200.9764449 magnetization 39.8103645 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.200669 electrons x Angstroem Tr[quadrupol] -14242.999378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001178 eV added-field ion interaction -1.602620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13836E+01 rms(broyden)= 0.13835E+01 rms(prec ) = 0.14822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.9845 0.7860 0.7860 0.5345 0.3071 0.3071 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04858480 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406512.96995754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62803187 PAW double counting = 61820.30639655 -60198.10465335 entropy T*S EENTRO = -0.00688289 eigenvalues EBANDS = -2406.12542915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.73209728 eV energy without entropy = -379.72521439 energy(sigma->0) = -379.72980298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.2709917E+01 (-0.1757475E+00) number of electron 674.0000011 magnetization 54.1595181 augmentation part 200.7905518 magnetization 38.4065602 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.136028 electrons x Angstroem Tr[quadrupol] -14243.594232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -1.898087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13076E+01 rms(broyden)= 0.13075E+01 rms(prec ) = 0.13805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 2.0835 0.9773 0.7009 0.7009 0.3396 0.3396 0.1066 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75375522 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406540.10885955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.39863947 PAW double counting = 61829.50181640 -60206.65114023 entropy T*S EENTRO = -0.00664352 eigenvalues EBANDS = -2379.82139475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44201452 eV energy without entropy = -382.43537101 energy(sigma->0) = -382.43980002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) :-0.8790710E+00 (-0.6015024E-01) number of electron 674.0000010 magnetization 52.1816002 augmentation part 200.5904724 magnetization 36.3073979 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.102630 electrons x Angstroem Tr[quadrupol] -14245.053847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction -0.513432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10082E+01 rms(broyden)= 0.10082E+01 rms(prec ) = 0.10546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 2.1522 1.0672 0.7323 0.7323 0.5455 0.1066 0.3094 0.3094 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13864341 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406588.03975625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31544541 PAW double counting = 62012.14802576 -60390.82658533 entropy T*S EENTRO = -0.00995161 eigenvalues EBANDS = -2331.53871938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32108556 eV energy without entropy = -383.31113394 energy(sigma->0) = -383.31776835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.2296049E+01 (-0.5108691E-01) number of electron 674.0000010 magnetization 48.6915581 augmentation part 200.4982338 magnetization 32.8970650 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.108718 electrons x Angstroem Tr[quadrupol] -14246.050429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 0.429233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87796E+00 rms(broyden)= 0.87794E+00 rms(prec ) = 0.91009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 2.1631 1.0389 1.0389 0.6980 0.6980 0.1066 0.3151 0.3151 0.3263 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08127085 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406619.63737587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55984691 PAW double counting = 62071.90451176 -60451.41970149 entropy T*S EENTRO = -0.00368830 eigenvalues EBANDS = -2300.59381134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61713504 eV energy without entropy = -385.61344674 energy(sigma->0) = -385.61590560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.4771446E+01 (-0.1153095E+00) number of electron 674.0000010 magnetization 44.4126040 augmentation part 200.3869162 magnetization 29.5078861 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.128355 electrons x Angstroem Tr[quadrupol] -14247.113759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction 0.889724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82318E+00 rms(broyden)= 0.82316E+00 rms(prec ) = 0.87270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7373 1.9330 1.9330 1.1983 0.6081 0.6081 0.6030 0.1066 0.3205 0.3205 0.2687 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54162519 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406654.83785543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74808728 PAW double counting = 61981.11013953 -60360.31545858 entropy T*S EENTRO = -0.00574743 eigenvalues EBANDS = -2268.12118434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.38858135 eV energy without entropy = -390.38283392 energy(sigma->0) = -390.38666554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.5291940E+01 (-0.1817817E+00) number of electron 674.0000010 magnetization 38.0322069 augmentation part 200.2331971 magnetization 24.0688628 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.210430 electrons x Angstroem Tr[quadrupol] -14247.612683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001295 eV added-field ion interaction -7.331157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69209E+00 rms(broyden)= 0.69207E+00 rms(prec ) = 0.75056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 2.7175 2.7175 1.1199 0.7560 0.6554 0.6554 0.1066 0.3209 0.3209 0.3596 0.2586 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31993037 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406684.89687893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.66642819 PAW double counting = 61762.31045539 -60139.79996489 entropy T*S EENTRO = -0.01178978 eigenvalues EBANDS = -2233.76051435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.68052156 eV energy without entropy = -395.66873178 energy(sigma->0) = -395.67659163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12646 total energy-change (2. order) :-0.6636130E+01 (-0.3678650E+00) number of electron 674.0000010 magnetization 36.1056483 augmentation part 200.0874271 magnetization 24.5407074 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.263882 electrons x Angstroem Tr[quadrupol] -14248.408444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002037 eV added-field ion interaction -12.342696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73126E+00 rms(broyden)= 0.73125E+00 rms(prec ) = 0.76496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 3.4458 2.4888 1.0461 0.8774 0.6424 0.6424 0.1066 0.3467 0.3467 0.3523 0.2861 0.2588 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.30764991 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406710.54125579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.87533697 PAW double counting = 61487.28399450 -59862.32166788 entropy T*S EENTRO = -0.01932989 eigenvalues EBANDS = -2208.39319178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.31665151 eV energy without entropy = -402.29732163 energy(sigma->0) = -402.31020822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.1197526E+01 (-0.4042225E-01) number of electron 674.0000010 magnetization 33.9638494 augmentation part 200.0758938 magnetization 23.1645965 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.279142 electrons x Angstroem Tr[quadrupol] -14248.489350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002280 eV added-field ion interaction -14.722146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66993E+00 rms(broyden)= 0.66993E+00 rms(prec ) = 0.70264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 3.9004 2.4241 0.9855 0.9855 0.6223 0.6223 0.4580 0.4580 0.1066 0.3023 0.3023 0.2818 0.2097 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.92795759 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406712.33128963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18813333 PAW double counting = 61467.10013879 -59842.02166342 entropy T*S EENTRO = -0.01939876 eigenvalues EBANDS = -2204.84986792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51417760 eV energy without entropy = -403.49477883 energy(sigma->0) = -403.50771134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.1925755E+01 (-0.5020304E-01) number of electron 674.0000010 magnetization 27.1529563 augmentation part 200.0489010 magnetization 17.1875530 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.282801 electrons x Angstroem Tr[quadrupol] -14248.596850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002340 eV added-field ion interaction -14.071347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64668E+00 rms(broyden)= 0.64667E+00 rms(prec ) = 0.68719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 5.5010 2.2999 1.0450 1.0450 0.6977 0.6977 0.7937 0.6422 0.1066 0.3172 0.3172 0.3458 0.2586 0.2082 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.57869647 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406709.46778041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.78179092 PAW double counting = 61460.61110339 -59835.55582724 entropy T*S EENTRO = -0.01001767 eigenvalues EBANDS = -2208.86971039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.43993251 eV energy without entropy = -405.42991484 energy(sigma->0) = -405.43659328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13533 total energy-change (2. order) :-0.4124960E+01 (-0.2652837E+00) number of electron 674.0000010 magnetization 21.6521261 augmentation part 200.0167319 magnetization 13.9150521 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.299810 electrons x Angstroem Tr[quadrupol] -14248.728550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002630 eV added-field ion interaction -14.917694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57400E+00 rms(broyden)= 0.57399E+00 rms(prec ) = 0.60882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 8.0770 2.1704 1.3739 1.3739 0.9454 0.6871 0.6871 0.5902 0.1066 0.3915 0.3184 0.3184 0.2910 0.2627 0.2073 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.73205952 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406694.73888001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58058906 PAW double counting = 61437.51480270 -59812.61290168 entropy T*S EENTRO = -0.01913908 eigenvalues EBANDS = -2223.51323552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56489259 eV energy without entropy = -409.54575351 energy(sigma->0) = -409.55851289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12594 total energy-change (2. order) :-0.2467987E+01 (-0.1239674E+00) number of electron 674.0000010 magnetization 19.5061454 augmentation part 199.9949636 magnetization 14.5632664 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.253541 electrons x Angstroem Tr[quadrupol] -14248.824856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001881 eV added-field ion interaction -10.346053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58518E+00 rms(broyden)= 0.58517E+00 rms(prec ) = 0.59380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 8.9304 2.1716 1.4617 1.4617 0.9056 0.6948 0.6948 0.6047 0.1066 0.3954 0.3206 0.3206 0.2696 0.2696 0.2212 0.2079 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.30444956 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406672.50167469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29197498 PAW double counting = 61441.75640468 -59817.30308435 entropy T*S EENTRO = -0.02925266 eigenvalues EBANDS = -2250.04350954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03287958 eV energy without entropy = -412.00362692 energy(sigma->0) = -412.02312869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.1518928E+01 (-0.1579559E-01) number of electron 674.0000010 magnetization 18.6155844 augmentation part 200.0007464 magnetization 14.6794898 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.243162 electrons x Angstroem Tr[quadrupol] -14248.636255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001730 eV added-field ion interaction -9.197038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57258E+00 rms(broyden)= 0.57257E+00 rms(prec ) = 0.57947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 9.0521 2.1797 1.4687 1.4687 0.9008 0.6966 0.6966 0.6075 0.3916 0.3196 0.3196 0.1066 0.2665 0.2665 0.2067 0.1966 0.1598 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45361497 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406658.26971341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73771935 PAW double counting = 61422.57694662 -59798.20124833 entropy T*S EENTRO = -0.02100787 eigenvalues EBANDS = -2265.31993148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55180773 eV energy without entropy = -413.53079986 energy(sigma->0) = -413.54480511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.5244315E+00 (-0.4161650E-02) number of electron 674.0000010 magnetization 16.9183347 augmentation part 200.0103765 magnetization 13.3673942 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.242395 electrons x Angstroem Tr[quadrupol] -14248.505527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001719 eV added-field ion interaction -9.168012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56476E+00 rms(broyden)= 0.56476E+00 rms(prec ) = 0.57270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 9.5227 2.1978 1.4795 1.4795 0.9155 0.7010 0.7010 0.6086 0.4267 0.4267 0.1066 0.3924 0.3188 0.3188 0.2860 0.2637 0.2073 0.1952 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48265203 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406652.13425995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20712141 PAW double counting = 61406.92988466 -59782.51360946 entropy T*S EENTRO = -0.01730975 eigenvalues EBANDS = -2271.52253063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07623924 eV energy without entropy = -414.05892950 energy(sigma->0) = -414.07046933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.3477954E+00 (-0.5908039E-02) number of electron 674.0000010 magnetization 13.1171343 augmentation part 200.0131298 magnetization 10.2530973 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239250 electrons x Angstroem Tr[quadrupol] -14248.323062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction -9.049048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56498E+00 rms(broyden)= 0.56498E+00 rms(prec ) = 0.57521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 10.9075 2.2080 1.5050 1.5050 0.9624 0.8438 0.8438 0.6942 0.6942 0.6081 0.4149 0.1066 0.3208 0.3208 0.2942 0.2942 0.2536 0.2073 0.1922 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60166044 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406642.82316907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84176931 PAW double counting = 61386.41761984 -59761.98033869 entropy T*S EENTRO = -0.00826941 eigenvalues EBANDS = -2280.96511954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42403468 eV energy without entropy = -414.41576527 energy(sigma->0) = -414.42127821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12344 total energy-change (2. order) :-0.5227000E+00 (-0.1745272E-01) number of electron 674.0000010 magnetization 9.0167520 augmentation part 200.0283000 magnetization 7.1929292 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219240 electrons x Angstroem Tr[quadrupol] -14247.948707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -8.292236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48098E+00 rms(broyden)= 0.48098E+00 rms(prec ) = 0.48932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 13.1843 2.1476 1.7060 1.7060 1.1373 1.1373 0.8705 0.6869 0.6869 0.5678 0.5678 0.1066 0.3790 0.3175 0.3175 0.3296 0.2566 0.2566 0.2073 0.1926 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35874055 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406623.49172134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23901967 PAW double counting = 61361.59072888 -59737.25748375 entropy T*S EENTRO = 0.01256743 eigenvalues EBANDS = -2300.89039857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94673470 eV energy without entropy = -414.95930212 energy(sigma->0) = -414.95092384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11913 total energy-change (2. order) :-0.4549337E+00 (-0.1005983E-01) number of electron 674.0000010 magnetization 7.0831853 augmentation part 200.0436792 magnetization 5.7147237 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.172229 electrons x Angstroem Tr[quadrupol] -14247.304160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000868 eV added-field ion interaction -4.972547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35147E+00 rms(broyden)= 0.35147E+00 rms(prec ) = 0.36169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 15.0663 2.0529 1.8496 1.8496 1.2468 1.2468 0.7036 0.7036 0.7025 0.6386 0.6386 0.5017 0.1066 0.3692 0.3180 0.3180 0.2996 0.2613 0.2469 0.2073 0.1926 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67896872 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406595.25480498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57676280 PAW double counting = 61379.55461103 -59755.64177702 entropy T*S EENTRO = 0.01050389 eigenvalues EBANDS = -2331.81774527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40166839 eV energy without entropy = -415.41217228 energy(sigma->0) = -415.40516969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.2674704E+00 (-0.4719254E-02) number of electron 674.0000010 magnetization 5.8196360 augmentation part 200.0671328 magnetization 4.7818303 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.150307 electrons x Angstroem Tr[quadrupol] -14246.646221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -3.891165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33358E+00 rms(broyden)= 0.33357E+00 rms(prec ) = 0.35444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 16.9424 1.9306 1.9306 1.9379 1.3950 1.3950 0.7968 0.7968 0.6811 0.6811 0.6791 0.5488 0.1066 0.3775 0.3182 0.3182 0.3057 0.2659 0.2529 0.1925 0.2077 0.2036 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.76055700 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406569.93955037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10717728 PAW double counting = 61428.29334119 -59804.98911315 entropy T*S EENTRO = 0.00785623 eigenvalues EBANDS = -2357.40121936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66913876 eV energy without entropy = -415.67699499 energy(sigma->0) = -415.67175750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.3756982E+00 (-0.4048810E-02) number of electron 674.0000010 magnetization 4.8707475 augmentation part 200.1114242 magnetization 3.9720066 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.132942 electrons x Angstroem Tr[quadrupol] -14245.929228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -2.648323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23137E+00 rms(broyden)= 0.23136E+00 rms(prec ) = 0.25085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 19.7048 2.0698 2.0698 1.7485 1.6493 1.6493 0.8892 0.8892 0.6762 0.6762 0.6346 0.6346 0.4450 0.1066 0.3672 0.3182 0.3182 0.3143 0.2593 0.2513 0.2073 0.1925 0.1659 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00354314 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406541.22615462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49020047 PAW double counting = 61484.94040354 -59862.35506958 entropy T*S EENTRO = 0.00592996 eigenvalues EBANDS = -2386.39550227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04483692 eV energy without entropy = -416.05076689 energy(sigma->0) = -416.04681358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.5576965E+00 (-0.3729054E-02) number of electron 674.0000010 magnetization 4.4381053 augmentation part 200.1784833 magnetization 3.6483087 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.110268 electrons x Angstroem Tr[quadrupol] -14245.058298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction -1.209641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15503E+00 rms(broyden)= 0.15503E+00 rms(prec ) = 0.17200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 21.1781 2.2889 2.2889 1.8290 1.8290 1.5262 0.9011 0.9011 0.6793 0.6793 0.6701 0.6701 0.5705 0.1066 0.3957 0.3182 0.3182 0.3273 0.3048 0.2605 0.2493 0.2073 0.1926 0.1660 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44238628 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406506.68456457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66272559 PAW double counting = 61541.88257001 -59920.10164318 entropy T*S EENTRO = 0.00497807 eigenvalues EBANDS = -2421.30079804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60253342 eV energy without entropy = -416.60751148 energy(sigma->0) = -416.60419277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.3400093E+00 (-0.1803880E-02) number of electron 674.0000010 magnetization 3.6553007 augmentation part 200.2049815 magnetization 2.9393454 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.060994 electrons x Angstroem Tr[quadrupol] -14244.433884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.852890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12574E+00 rms(broyden)= 0.12574E+00 rms(prec ) = 0.13195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5604 21.9956 2.3445 2.3445 1.9290 1.9290 1.4399 0.9136 0.9136 0.6884 0.6884 0.7193 0.7193 0.5800 0.4338 0.1066 0.3554 0.3181 0.3181 0.3120 0.2757 0.2599 0.2498 0.2073 0.1926 0.1660 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79938423 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406489.35083453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21133881 PAW double counting = 61556.23972932 -59934.69458785 entropy T*S EENTRO = 0.00441200 eigenvalues EBANDS = -2436.64379709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94254267 eV energy without entropy = -416.94695468 energy(sigma->0) = -416.94401334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10423 total energy-change (2. order) :-0.1505766E+00 (-0.1135141E-02) number of electron 674.0000010 magnetization 2.9692311 augmentation part 200.2240677 magnetization 2.4197758 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.025844 electrons x Angstroem Tr[quadrupol] -14243.985725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.594335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10026E+00 rms(broyden)= 0.10026E+00 rms(prec ) = 0.10657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 22.5304 2.4844 2.4844 1.8601 1.8601 1.4272 0.9295 0.9295 0.7746 0.7746 0.6918 0.6918 0.5687 0.5097 0.1066 0.3859 0.3184 0.3184 0.3222 0.3043 0.2598 0.2526 0.2073 0.2234 0.1926 0.1660 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05802914 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406472.95149614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95116133 PAW double counting = 61568.61072690 -59947.30333626 entropy T*S EENTRO = 0.00270413 eigenvalues EBANDS = -2453.95272079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09311925 eV energy without entropy = -417.09582338 energy(sigma->0) = -417.09402063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.7958039E-01 (-0.7045037E-03) number of electron 674.0000010 magnetization 1.9468846 augmentation part 200.2363681 magnetization 1.5402158 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.013850 electrons x Angstroem Tr[quadrupol] -14243.637048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.937059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85793E-01 rms(broyden)= 0.85791E-01 rms(prec ) = 0.89255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 22.9623 2.6522 2.6522 1.7299 1.7299 1.4760 1.0300 1.0300 0.8235 0.8235 0.6851 0.6851 0.5959 0.5959 0.4247 0.1066 0.3182 0.3182 0.3466 0.3090 0.2760 0.2602 0.2487 0.2073 0.1926 0.1660 0.1702 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71531850 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406461.51196602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79763363 PAW double counting = 61574.84521114 -59953.67249533 entropy T*S EENTRO = 0.00097405 eigenvalues EBANDS = -2465.83918805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17269965 eV energy without entropy = -417.17367369 energy(sigma->0) = -417.17302433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.9854977E-01 (-0.9935089E-03) number of electron 674.0000010 magnetization 1.3562613 augmentation part 200.2430681 magnetization 1.1651044 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.017971 electrons x Angstroem Tr[quadrupol] -14243.054476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.215888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89974E-01 rms(broyden)= 0.89972E-01 rms(prec ) = 0.10339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 23.1429 2.7148 2.7148 1.7900 1.4577 1.4577 1.1853 1.1853 0.6845 0.6845 0.7758 0.7758 0.7402 0.5512 0.5512 0.1066 0.3846 0.3181 0.3181 0.3558 0.3114 0.2776 0.2599 0.2501 0.2073 0.1926 0.1720 0.1662 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43648566 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406443.94237093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62791198 PAW double counting = 61572.67723493 -59951.52233325 entropy T*S EENTRO = -0.00098394 eigenvalues EBANDS = -2483.03900631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27124941 eV energy without entropy = -417.27026547 energy(sigma->0) = -417.27092143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.4431313E-01 (-0.7996245E-03) number of electron 674.0000010 magnetization 0.6594842 augmentation part 200.2365473 magnetization 0.5856978 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.022640 electrons x Angstroem Tr[quadrupol] -14242.677350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.464242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56011E-01 rms(broyden)= 0.56010E-01 rms(prec ) = 0.60811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 23.6722 2.8195 2.8195 2.1518 1.4623 1.4623 1.3996 1.0477 1.0477 0.7835 0.7835 0.6864 0.6864 0.6174 0.5295 0.4851 0.1066 0.3682 0.3180 0.3180 0.3266 0.3077 0.2645 0.2577 0.2495 0.2073 0.1926 0.1715 0.1661 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18812589 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406433.13370089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58434538 PAW double counting = 61556.16789054 -59934.76224217 entropy T*S EENTRO = -0.00070284 eigenvalues EBANDS = -2493.85109088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31556254 eV energy without entropy = -417.31485970 energy(sigma->0) = -417.31532826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.1266618E+00 (-0.9459130E-03) number of electron 674.0000010 magnetization -0.1261851 augmentation part 200.2329308 magnetization -0.0655310 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.017672 electrons x Angstroem Tr[quadrupol] -14242.304829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.090241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54426E-01 rms(broyden)= 0.54423E-01 rms(prec ) = 0.59508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 24.1304 2.8546 2.8546 2.2772 1.6096 1.6096 1.6385 1.0539 1.0539 0.7984 0.7984 0.6869 0.6869 0.6409 0.5277 0.5277 0.4111 0.1066 0.3598 0.3181 0.3181 0.3077 0.3077 0.2593 0.2522 0.2522 0.2073 0.1926 0.1713 0.1662 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56213297 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406421.01650667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45064842 PAW double counting = 61546.53351882 -59924.95959653 entropy T*S EENTRO = -0.00072657 eigenvalues EBANDS = -2506.50350719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44222432 eV energy without entropy = -417.44149774 energy(sigma->0) = -417.44198213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) :-0.9627845E-01 (-0.1197532E-02) number of electron 674.0000010 magnetization -0.4036971 augmentation part 200.2334758 magnetization -0.1961908 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.023892 electrons x Angstroem Tr[quadrupol] -14241.867954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.402673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62499E-01 rms(broyden)= 0.62498E-01 rms(prec ) = 0.67320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 24.3160 3.9685 2.2803 2.2803 1.7520 1.6237 1.6237 1.1242 1.1242 0.8138 0.8138 0.6856 0.6856 0.6317 0.5744 0.5744 0.4560 0.1066 0.3181 0.3181 0.3618 0.3341 0.3126 0.2675 0.2608 0.2500 0.2073 0.2359 0.1926 0.1713 0.1662 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24969358 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406407.61259791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32675820 PAW double counting = 61547.02212440 -59925.40912861 entropy T*S EENTRO = -0.00037572 eigenvalues EBANDS = -2519.60678913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53850277 eV energy without entropy = -417.53812704 energy(sigma->0) = -417.53837752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.4958008E-01 (-0.5376236E-03) number of electron 674.0000010 magnetization -0.4251202 augmentation part 200.2334686 magnetization -0.1772110 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.034660 electrons x Angstroem Tr[quadrupol] -14241.640152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.931412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56044E-01 rms(broyden)= 0.56043E-01 rms(prec ) = 0.58634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 24.3821 4.9131 2.4080 2.4080 1.7058 1.4896 1.4896 1.2895 1.2895 0.8541 0.8541 0.6845 0.6845 0.6333 0.6333 0.5394 0.5394 0.1066 0.3838 0.3713 0.3181 0.3181 0.3078 0.3031 0.2603 0.2542 0.2506 0.2073 0.1926 0.1662 0.1712 0.1678 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72093625 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406401.09155605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26788043 PAW double counting = 61548.43164936 -59926.80146690 entropy T*S EENTRO = 0.00018097 eigenvalues EBANDS = -2525.60751934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58808285 eV energy without entropy = -417.58826382 energy(sigma->0) = -417.58814317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.6867198E-01 (-0.7133378E-03) number of electron 674.0000010 magnetization -0.2536284 augmentation part 200.2310189 magnetization -0.0274915 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.051814 electrons x Angstroem Tr[quadrupol] -14241.445829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -2.732718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40888E-01 rms(broyden)= 0.40887E-01 rms(prec ) = 0.42398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 24.3430 5.4290 2.5535 2.5535 1.5851 1.5017 1.5017 1.3280 1.3280 0.8805 0.8805 0.6851 0.6851 0.6906 0.6906 0.5317 0.4877 0.4877 0.1066 0.3787 0.3181 0.3181 0.3506 0.3100 0.2882 0.2603 0.2503 0.2509 0.2073 0.1926 0.1713 0.1681 0.1663 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91958619 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406396.24414033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21167099 PAW double counting = 61547.77329040 -59926.07490970 entropy T*S EENTRO = 0.00003894 eigenvalues EBANDS = -2529.73410376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65675483 eV energy without entropy = -417.65679377 energy(sigma->0) = -417.65676781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11438 total energy-change (2. order) :-0.4337478E-01 (-0.4446226E-03) number of electron 674.0000010 magnetization -0.1888911 augmentation part 200.2261259 magnetization -0.0262898 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.066888 electrons x Angstroem Tr[quadrupol] -14241.370049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -3.328138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25902E-01 rms(broyden)= 0.25901E-01 rms(prec ) = 0.26533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 24.4523 6.1823 2.6291 2.6291 1.4796 1.4796 1.5282 1.4103 1.4103 0.8708 0.8708 0.8335 0.8335 0.6860 0.6860 0.5965 0.5431 0.5431 0.1066 0.4006 0.3693 0.3181 0.3181 0.3121 0.3121 0.2702 0.2601 0.2487 0.2487 0.2073 0.1926 0.1714 0.1680 0.1661 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32411417 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406394.87721366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19401178 PAW double counting = 61545.58866130 -59923.81197624 entropy T*S EENTRO = -0.00005879 eigenvalues EBANDS = -2530.60948059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70012961 eV energy without entropy = -417.70007081 energy(sigma->0) = -417.70011001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.6306071E-01 (-0.4577811E-03) number of electron 674.0000010 magnetization -0.2158517 augmentation part 200.2250879 magnetization -0.1017316 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.082046 electrons x Angstroem Tr[quadrupol] -14241.275768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -3.837585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19867E-01 rms(broyden)= 0.19867E-01 rms(prec ) = 0.20827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 24.6101 7.6807 2.7193 2.7193 1.7383 1.7383 1.5041 1.5041 1.2075 0.8895 0.8895 0.8421 0.8421 0.6855 0.6855 0.6511 0.6511 0.5645 0.5645 0.1066 0.3899 0.3636 0.3181 0.3181 0.3095 0.3095 0.2669 0.2600 0.2501 0.2468 0.2073 0.1926 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81460103 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.55156518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13790789 PAW double counting = 61547.01486252 -59925.23753660 entropy T*S EENTRO = -0.00023749 eigenvalues EBANDS = -2532.43303491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76319032 eV energy without entropy = -417.76295282 energy(sigma->0) = -417.76311115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) :-0.6832909E-01 (-0.2703279E-03) number of electron 674.0000010 magnetization -0.1549566 augmentation part 200.2267892 magnetization -0.0579566 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.092112 electrons x Angstroem Tr[quadrupol] -14241.188343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -4.033571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16833E-01 rms(broyden)= 0.16832E-01 rms(prec ) = 0.19076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 24.6238 9.2366 2.8551 2.8551 1.9182 1.5639 1.5639 1.4387 1.4387 0.9490 0.9490 0.9563 0.7985 0.7985 0.6854 0.6854 0.6278 0.5361 0.5361 0.1066 0.4094 0.3181 0.3181 0.3686 0.3562 0.3081 0.3081 0.2660 0.2595 0.2500 0.2468 0.2073 0.1926 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61856376 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406389.79732534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06013424 PAW double counting = 61551.06604904 -59929.35177731 entropy T*S EENTRO = -0.00029404 eigenvalues EBANDS = -2534.91868220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83151941 eV energy without entropy = -417.83122537 energy(sigma->0) = -417.83142140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.8969275E-01 (-0.2244594E-03) number of electron 674.0000010 magnetization -0.0733298 augmentation part 200.2281956 magnetization -0.0107051 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.101277 electrons x Angstroem Tr[quadrupol] -14241.151089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction -4.132730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10742E-01 rms(broyden)= 0.10742E-01 rms(prec ) = 0.11219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 24.5026 10.6103 2.9677 2.9677 2.1929 1.5926 1.5926 1.5089 1.5089 0.9944 0.9944 0.9676 0.7948 0.7948 0.6854 0.6854 0.6295 0.5697 0.5697 0.5130 0.1066 0.3897 0.3682 0.3181 0.3181 0.3136 0.3136 0.2938 0.2648 0.2591 0.2504 0.2463 0.2073 0.1926 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51935332 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406388.61126270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97276111 PAW double counting = 61552.89902994 -59931.21419093 entropy T*S EENTRO = -0.00029525 eigenvalues EBANDS = -2535.97842009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92121216 eV energy without entropy = -417.92091692 energy(sigma->0) = -417.92111375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.2866677E-01 (-0.5783186E-04) number of electron 674.0000010 magnetization -0.0423273 augmentation part 200.2289304 magnetization -0.0088116 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.108641 electrons x Angstroem Tr[quadrupol] -14241.183808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -3.784929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77239E-02 rms(broyden)= 0.77235E-02 rms(prec ) = 0.84713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6337 24.4464 11.3301 3.0348 3.0348 2.3492 1.5907 1.5907 1.5664 1.5664 1.0172 1.0172 0.9738 0.8090 0.8090 0.6854 0.6854 0.6424 0.5624 0.5624 0.5506 0.1066 0.4166 0.3844 0.3609 0.3181 0.3181 0.3101 0.3101 0.2753 0.2641 0.2596 0.2500 0.2464 0.2073 0.1926 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86710923 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406388.86408722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94854083 PAW double counting = 61553.56772016 -59931.89809769 entropy T*S EENTRO = -0.00036070 eigenvalues EBANDS = -2536.06251597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.94987893 eV energy without entropy = -417.94951823 energy(sigma->0) = -417.94975870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10020 total energy-change (2. order) :-0.5275860E-02 (-0.1849091E-04) number of electron 674.0000010 magnetization -0.0247112 augmentation part 200.2299857 magnetization -0.0038048 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.113445 electrons x Angstroem Tr[quadrupol] -14241.202422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -3.613848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41302E-02 rms(broyden)= 0.41298E-02 rms(prec ) = 0.44390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 24.4018 11.6828 3.0267 3.0267 2.3948 1.6645 1.6645 1.5776 1.5776 1.0199 1.0199 1.0359 0.8193 0.8193 0.6855 0.6855 0.6963 0.6208 0.6208 0.5426 0.5426 0.1066 0.3921 0.3693 0.3181 0.3181 0.3376 0.3074 0.3074 0.2073 0.2681 0.2601 0.2460 0.2535 0.2512 0.1926 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03815891 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406389.11241805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94252977 PAW double counting = 61554.52504499 -59932.87947696 entropy T*S EENTRO = -0.00040597 eigenvalues EBANDS = -2535.96039992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95515479 eV energy without entropy = -417.95474882 energy(sigma->0) = -417.95501947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8527 total energy-change (2. order) :-0.7291654E-03 (-0.6522486E-05) number of electron 674.0000010 magnetization -0.0053049 augmentation part 200.2300269 magnetization 0.0092330 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.116328 electrons x Angstroem Tr[quadrupol] -14241.228004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -3.358578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30643E-02 rms(broyden)= 0.30640E-02 rms(prec ) = 0.34699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6083 24.3727 11.8624 2.9803 2.9803 2.3592 1.7952 1.7952 1.5671 1.5671 1.2173 1.0438 1.0438 0.8260 0.8260 0.6855 0.6855 0.7658 0.6597 0.6597 0.5464 0.5464 0.1066 0.3936 0.3936 0.3610 0.3181 0.3181 0.3123 0.3123 0.3014 0.2073 0.1926 0.2655 0.2596 0.2509 0.2475 0.2453 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29340894 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406389.53341598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94339232 PAW double counting = 61554.33175746 -59932.69025445 entropy T*S EENTRO = -0.00041417 eigenvalues EBANDS = -2535.79217051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95588396 eV energy without entropy = -417.95546979 energy(sigma->0) = -417.95574590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7984 total energy-change (2. order) :-0.3252167E-03 (-0.3647063E-05) number of electron 674.0000010 magnetization 0.0004106 augmentation part 200.2296464 magnetization 0.0081998 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.118955 electrons x Angstroem Tr[quadrupol] -14241.258159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -3.079519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20742E-02 rms(broyden)= 0.20740E-02 rms(prec ) = 0.22962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 24.3690 11.9374 3.0732 3.0732 2.2680 1.8335 1.8335 1.5565 1.5565 1.3019 1.0381 1.0381 0.8546 0.8546 0.6855 0.6855 0.8027 0.8027 0.6910 0.5500 0.5500 0.5295 0.1066 0.4046 0.3738 0.3594 0.3181 0.3181 0.3106 0.3106 0.2912 0.2073 0.1926 0.2655 0.2597 0.2497 0.2477 0.2440 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57244997 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406390.15556839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94610128 PAW double counting = 61553.62143365 -59931.97702356 entropy T*S EENTRO = -0.00042024 eigenvalues EBANDS = -2535.45499432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95620917 eV energy without entropy = -417.95578893 energy(sigma->0) = -417.95606909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7320 total energy-change (2. order) :-0.5447696E-03 (-0.1902504E-05) number of electron 674.0000010 magnetization 0.0132070 augmentation part 200.2298692 magnetization 0.0181155 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.122552 electrons x Angstroem Tr[quadrupol] -14241.031862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -7.560432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33032E-02 rms(broyden)= 0.33030E-02 rms(prec ) = 0.45443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 24.3468 11.9994 2.9841 2.9841 2.4213 2.4213 1.5583 1.5583 1.4638 1.4638 1.1055 1.0146 1.0146 0.8855 0.8306 0.8306 0.6855 0.6855 0.6421 0.5999 0.5522 0.5522 0.1066 0.4172 0.3837 0.3683 0.3181 0.3181 0.3238 0.3057 0.3057 0.2073 0.1926 0.2802 0.2647 0.2594 0.2504 0.2463 0.2434 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09151224 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406390.45278316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94551943 PAW double counting = 61553.66317990 -59932.02568071 entropy T*S EENTRO = -0.00043978 eigenvalues EBANDS = -2530.66987429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95675394 eV energy without entropy = -417.95631416 energy(sigma->0) = -417.95660735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7121 total energy-change (2. order) :-0.2585854E-03 (-0.1442112E-05) number of electron 674.0000010 magnetization 0.0148924 augmentation part 200.2297261 magnetization 0.0153171 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.127171 electrons x Angstroem Tr[quadrupol] -14240.941328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction -9.742518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33621E-02 rms(broyden)= 0.33620E-02 rms(prec ) = 0.49238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 24.3467 12.0519 3.0518 3.0518 2.5936 2.5936 1.5606 1.5606 1.5840 1.5840 1.2612 1.0519 1.0519 0.8292 0.8292 0.6855 0.6855 0.8057 0.6630 0.6630 0.5553 0.5553 0.5562 0.1066 0.3919 0.3919 0.3597 0.3181 0.3181 0.3188 0.3069 0.3069 0.2073 0.1926 0.2720 0.2644 0.2596 0.2498 0.2470 0.2424 0.1714 0.1681 0.1661 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.90939209 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406390.93736904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94724855 PAW double counting = 61553.20616116 -59931.56679886 entropy T*S EENTRO = -0.00043448 eigenvalues EBANDS = -2528.00702438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95701253 eV energy without entropy = -417.95657805 energy(sigma->0) = -417.95686770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6648 total energy-change (2. order) :-0.2801863E-03 (-0.6556782E-06) number of electron 674.0000010 magnetization 0.0099002 augmentation part 200.2296746 magnetization 0.0091986 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.128940 electrons x Angstroem Tr[quadrupol] -14240.889823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -11.032205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13937E-02 rms(broyden)= 0.13933E-02 rms(prec ) = 0.17714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 24.2574 12.0510 3.8392 2.4330 2.1671 2.1671 1.5254 1.5254 1.3842 1.3842 0.9868 0.8459 0.8459 0.7146 0.7146 0.5230 0.5230 0.5868 0.5456 0.5456 0.0760 0.4015 0.3859 0.3600 0.1713 0.1652 0.1661 0.1680 0.1925 0.2074 0.3209 0.3179 0.3064 0.2915 0.2424 0.2470 0.2502 0.2665 0.2621 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61969205 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406391.24572576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94815093 PAW double counting = 61552.84745452 -59931.20549247 entropy T*S EENTRO = -0.00042767 eigenvalues EBANDS = -2526.41275675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95729272 eV energy without entropy = -417.95686505 energy(sigma->0) = -417.95715016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6682 total energy-change (2. order) :-0.3049001E-03 (-0.7264875E-06) number of electron 674.0000010 magnetization 0.0094539 augmentation part 200.2299108 magnetization 0.0094490 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.129304 electrons x Angstroem Tr[quadrupol] -14240.874936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -11.449167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98709E-03 rms(broyden)= 0.98669E-03 rms(prec ) = 0.11459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 24.2562 12.0388 3.8862 2.4957 2.2132 2.2132 1.5214 1.5214 1.3917 1.3917 0.9954 0.8399 0.8399 0.7262 0.7262 0.5588 0.5588 0.6227 0.5991 0.5991 0.0494 0.4024 0.4024 0.3559 0.3467 0.1652 0.1662 0.1714 0.1680 0.1926 0.2073 0.3199 0.3070 0.2886 0.2886 0.2693 0.2647 0.2590 0.2423 0.2501 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20272700 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406391.40803748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94729580 PAW double counting = 61553.04229404 -59931.40524772 entropy T*S EENTRO = -0.00042852 eigenvalues EBANDS = -2525.82801317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95759762 eV energy without entropy = -417.95716910 energy(sigma->0) = -417.95745478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5296 total energy-change (2. order) :-0.1546492E-03 (-0.1945603E-06) number of electron 674.0000010 magnetization 0.0083017 augmentation part 200.2297582 magnetization 0.0083726 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.129608 electrons x Angstroem Tr[quadrupol] -14240.877477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -11.476007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81324E-03 rms(broyden)= 0.81289E-03 rms(prec ) = 0.10101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 24.2743 12.0194 3.9454 2.5563 2.2243 2.2243 1.5234 1.5234 1.4093 1.4093 1.0337 0.8985 0.8985 0.7597 0.7597 0.6529 0.6267 0.6267 0.5960 0.5960 0.0564 0.4919 0.3945 0.3945 0.3597 0.1713 0.1652 0.1661 0.1680 0.1925 0.2074 0.3288 0.3195 0.3050 0.2915 0.2821 0.2651 0.2590 0.2423 0.2473 0.2503 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.17588462 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406391.60872749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94787048 PAW double counting = 61552.89494354 -59931.25686385 entropy T*S EENTRO = -0.00043268 eigenvalues EBANDS = -2525.60223931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95775227 eV energy without entropy = -417.95731959 energy(sigma->0) = -417.95760804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.1945793E-03 (-0.1184439E-06) number of electron 674.0000010 magnetization 0.0028076 augmentation part 200.2296662 magnetization 0.0031108 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.129552 electrons x Angstroem Tr[quadrupol] -14240.897484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -11.084537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69842E-03 rms(broyden)= 0.69803E-03 rms(prec ) = 0.93992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 24.2960 11.9879 4.0689 2.7188 2.1572 2.1572 1.9026 1.5161 1.5161 1.2333 1.2333 1.0131 1.0131 0.7542 0.7542 0.7107 0.7107 0.5923 0.5923 0.5836 0.5836 0.0565 0.4084 0.4084 0.3650 0.3650 0.1713 0.1652 0.1661 0.1680 0.1925 0.2074 0.3207 0.3181 0.3050 0.2916 0.2782 0.2649 0.2590 0.2423 0.2527 0.2472 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56735555 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406391.76126654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94825956 PAW double counting = 61552.80156181 -59931.16293402 entropy T*S EENTRO = -0.00042877 eigenvalues EBANDS = -2525.84230686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95794684 eV energy without entropy = -417.95751807 energy(sigma->0) = -417.95780392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5091 total energy-change (2. order) :-0.3569128E-03 (-0.1507660E-06) number of electron 674.0000010 magnetization -0.0005166 augmentation part 200.2296034 magnetization 0.0008705 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.129714 electrons x Angstroem Tr[quadrupol] -14240.914354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -10.711429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46634E-03 rms(broyden)= 0.46573E-03 rms(prec ) = 0.49325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 24.2994 11.9722 4.3468 3.1298 2.1603 2.1242 2.1242 1.5257 1.5257 1.2986 1.2986 0.9868 0.9868 0.8101 0.8101 0.7102 0.7102 0.5901 0.5901 0.5924 0.5924 0.0512 0.5213 0.4008 0.3934 0.3565 0.3565 0.1713 0.1652 0.1661 0.1680 0.1925 0.2074 0.3200 0.3136 0.3050 0.2909 0.2732 0.2648 0.2590 0.2423 0.2498 0.2518 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94046166 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406391.89145963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94833133 PAW double counting = 61552.70910135 -59931.07048930 entropy T*S EENTRO = -0.00043162 eigenvalues EBANDS = -2526.08562999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95830376 eV energy without entropy = -417.95787213 energy(sigma->0) = -417.95815988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4770 total energy-change (2. order) :-0.4113641E-03 (-0.1820052E-06) number of electron 674.0000010 magnetization 0.0002965 augmentation part 200.2295741 magnetization 0.0020530 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.129694 electrons x Angstroem Tr[quadrupol] -14240.951067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -9.935809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37725E-03 rms(broyden)= 0.37652E-03 rms(prec ) = 0.39115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 21.0780 11.7631 4.3096 2.9859 2.2160 2.1237 1.6278 1.6278 1.4092 1.2813 0.9943 0.8007 0.8007 0.7522 0.6572 0.6255 0.6255 0.0502 0.5234 0.4985 0.4260 0.3932 0.3736 0.3548 0.1926 0.1711 0.1680 0.1652 0.1662 0.3291 0.3107 0.3107 0.2980 0.2731 0.2381 0.2642 0.2433 0.2531 0.2531 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71608184 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.04208926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94837050 PAW double counting = 61552.69439415 -59931.05642894 entropy T*S EENTRO = -0.00042886 eigenvalues EBANDS = -2526.71042697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95871512 eV energy without entropy = -417.95828626 energy(sigma->0) = -417.95857217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3974 total energy-change (2. order) :-0.2899524E-03 (-0.1116702E-06) number of electron 674.0000010 magnetization 0.0009299 augmentation part 200.2295662 magnetization 0.0020936 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.129504 electrons x Angstroem Tr[quadrupol] -14240.987682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -9.148506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47562E-03 rms(broyden)= 0.47504E-03 rms(prec ) = 0.60895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 21.1093 11.7677 4.3638 3.2472 2.2064 2.2064 1.6327 1.6327 1.4043 1.4043 1.0300 0.8211 0.8211 0.7178 0.7178 0.7179 0.5930 0.5718 0.0502 0.5179 0.4165 0.3990 0.3907 0.3606 0.3606 0.1926 0.1711 0.1679 0.1652 0.1663 0.3221 0.3104 0.3104 0.2986 0.2746 0.2374 0.2644 0.2430 0.2532 0.2532 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50338625 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.11486659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94823832 PAW double counting = 61552.78944698 -59931.15247394 entropy T*S EENTRO = -0.00043163 eigenvalues EBANDS = -2527.42411689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95900507 eV energy without entropy = -417.95857345 energy(sigma->0) = -417.95886120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1645373E-03 (-0.5674765E-07) number of electron 674.0000010 magnetization 0.0009140 augmentation part 200.2295303 magnetization 0.0016714 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.129428 electrons x Angstroem Tr[quadrupol] -14241.024970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -8.370770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37034E-03 rms(broyden)= 0.36961E-03 rms(prec ) = 0.46690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 21.0833 11.7666 4.5857 3.4826 2.2552 2.2552 1.6389 1.6389 1.4643 1.4643 1.0502 0.9931 0.7819 0.7819 0.7832 0.6599 0.6262 0.6262 0.5454 0.0522 0.4428 0.4428 0.3971 0.3664 0.3664 0.1924 0.1652 0.1663 0.1679 0.1710 0.3404 0.3201 0.3075 0.3075 0.2304 0.2891 0.2704 0.2648 0.2424 0.2473 0.2527 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28112326 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.18203385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94833013 PAW double counting = 61552.80249692 -59931.16578637 entropy T*S EENTRO = -0.00042954 eigenvalues EBANDS = -2528.13468260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95916961 eV energy without entropy = -417.95874008 energy(sigma->0) = -417.95902643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3770 total energy-change (2. order) :-0.1840587E-03 (-0.6715161E-07) number of electron 674.0000010 magnetization -0.0000885 augmentation part 200.2295078 magnetization 0.0004216 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.129356 electrons x Angstroem Tr[quadrupol] -14241.061690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -7.594217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27168E-03 rms(broyden)= 0.27067E-03 rms(prec ) = 0.32543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 21.0285 11.7527 5.4134 3.7470 2.3825 2.2725 1.6216 1.6216 1.7052 1.4875 1.3013 0.9830 0.8015 0.8015 0.7823 0.6842 0.6842 0.6029 0.6029 0.0551 0.5143 0.4306 0.4306 0.3913 0.3703 0.3547 0.1926 0.1710 0.1652 0.1663 0.1679 0.3326 0.3125 0.3125 0.2270 0.2975 0.2791 0.2694 0.2643 0.2422 0.2473 0.2530 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05767655 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.24247000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94835675 PAW double counting = 61552.80308185 -59931.16655938 entropy T*S EENTRO = -0.00043224 eigenvalues EBANDS = -2528.85081963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95935367 eV energy without entropy = -417.95892143 energy(sigma->0) = -417.95920959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3625 total energy-change (2. order) :-0.1557113E-03 (-0.6079377E-07) number of electron 674.0000010 magnetization -0.0004962 augmentation part 200.2295040 magnetization 0.0000644 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.129303 electrons x Angstroem Tr[quadrupol] -14241.079008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -7.205329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21646E-03 rms(broyden)= 0.21521E-03 rms(prec ) = 0.25244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5616 21.1042 11.7365 6.1796 3.8882 2.3983 2.2569 1.9549 1.6308 1.6308 1.3876 1.3876 0.8935 0.8935 0.8109 0.7691 0.7691 0.0580 0.6583 0.6308 0.6308 0.5500 0.4297 0.4297 0.1710 0.1652 0.1663 0.1679 0.1928 0.3989 0.3744 0.3597 0.3597 0.3290 0.2246 0.3106 0.3078 0.2985 0.2791 0.2682 0.2645 0.2422 0.2530 0.2515 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44656457 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.27340209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94828699 PAW double counting = 61552.79008393 -59931.15359560 entropy T*S EENTRO = -0.00043338 eigenvalues EBANDS = -2529.20882623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95950938 eV energy without entropy = -417.95907600 energy(sigma->0) = -417.95936492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.8203906E-04 (-0.4197499E-07) number of electron 674.0000010 magnetization -0.0014760 augmentation part 200.2294932 magnetization -0.0009576 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.129214 electrons x Angstroem Tr[quadrupol] -14241.116647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -6.429329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19475E-03 rms(broyden)= 0.19335E-03 rms(prec ) = 0.24334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 12.0639 7.0722 7.0722 3.5343 2.3813 2.2151 1.8366 1.4555 1.4555 0.9521 0.9521 0.8975 0.8975 0.7971 0.7817 0.6407 0.6407 0.5579 0.5579 0.0630 0.4876 0.4128 0.3792 0.3635 0.1710 0.1679 0.1663 0.1651 0.3314 0.3243 0.3127 0.2982 0.2413 0.2442 0.2442 0.2497 0.2779 0.2615 0.2666 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22256540 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.28764046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94826694 PAW double counting = 61552.77377608 -59931.13717437 entropy T*S EENTRO = -0.00043310 eigenvalues EBANDS = -2529.97076434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95959142 eV energy without entropy = -417.95915832 energy(sigma->0) = -417.95944705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.5812706E-04 (-0.5148356E-07) number of electron 674.0000010 magnetization -0.0015324 augmentation part 200.2294991 magnetization -0.0008922 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.129156 electrons x Angstroem Tr[quadrupol] -14241.154156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -5.655739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11145E-03 rms(broyden)= 0.10899E-03 rms(prec ) = 0.11571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 12.1419 7.5657 7.5657 3.5844 2.4600 2.1682 1.8574 1.5077 1.5077 1.0439 1.0439 0.9036 0.9036 0.7960 0.7960 0.6975 0.6496 0.5724 0.5724 0.4840 0.0701 0.4117 0.3920 0.3760 0.3635 0.1711 0.1679 0.1651 0.1663 0.3280 0.3239 0.3123 0.2978 0.2778 0.2410 0.2436 0.2436 0.2499 0.2661 0.2550 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.99615658 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.27660234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94816725 PAW double counting = 61552.75585424 -59931.11907540 entropy T*S EENTRO = -0.00043287 eigenvalues EBANDS = -2530.75552944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95964955 eV energy without entropy = -417.95921668 energy(sigma->0) = -417.95950526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2966 total energy-change (2. order) :-0.2567167E-04 (-0.2740948E-07) number of electron 674.0000010 magnetization -0.0005651 augmentation part 200.2295000 magnetization -0.0000125 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129151 electrons x Angstroem Tr[quadrupol] -14241.192365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -4.884816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82376E-04 rms(broyden)= 0.79021E-04 rms(prec ) = 0.85829E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 12.1827 7.8602 7.8602 3.5860 2.5346 2.0832 2.0832 1.6362 1.4334 1.0633 1.0633 0.9276 0.9276 0.8447 0.8447 0.7458 0.6204 0.6204 0.5575 0.5575 0.0706 0.4507 0.4141 0.3784 0.1710 0.1651 0.1663 0.1679 0.3627 0.3344 0.3201 0.3201 0.3142 0.2990 0.2797 0.2409 0.2442 0.2442 0.2661 0.2615 0.2501 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76707951 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.27117031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94812943 PAW double counting = 61552.75100418 -59931.11412577 entropy T*S EENTRO = -0.00043326 eigenvalues EBANDS = -2531.53197144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95967522 eV energy without entropy = -417.95924196 energy(sigma->0) = -417.95953080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2637 total energy-change (2. order) :-0.9014489E-05 (-0.1559265E-07) number of electron 674.0000010 magnetization -0.0005651 augmentation part 200.2295000 magnetization -0.0000125 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.129175 electrons x Angstroem Tr[quadrupol] -14241.231182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -4.114917 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53697762 Ewald energy TEWEN = 356478.54117912 -Hartree energ DENC = -406392.27553277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94815596 PAW double counting = 61552.75440401 -59931.11746922 entropy T*S EENTRO = -0.00043316 eigenvalues EBANDS = -2532.29759910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95968423 eV energy without entropy = -417.95925107 energy(sigma->0) = -417.95953985 -------------------------------------------------------------------------------------------------------- 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 -73.8302 2 -73.8329 3 -73.8410 4 -73.8468 5 -73.8162 6 -73.8144 7 -73.8224 8 -73.8200 9 -73.8540 10 -73.8278 11 -73.8468 12 -73.8243 13 -73.8395 14 -73.8449 15 -73.8474 16 -73.8284 17 -74.3594 18 -74.3614 19 -74.3434 20 -74.3317 21 -74.3636 22 -74.3573 23 -74.3429 24 -74.3586 25 -74.3295 26 -74.3554 27 -74.3527 28 -74.3599 29 -74.3673 30 -74.3674 31 -74.3616 32 -74.3290 33 -74.3566 34 -74.3477 35 -74.3576 36 -74.3590 37 -74.3578 38 -74.3482 39 -74.3517 40 -74.3607 41 -74.3314 42 -74.3452 43 -74.3412 44 -74.3295 45 -74.3233 46 -74.3487 47 -74.3703 48 -74.3496 49 -73.8356 50 -73.8527 51 -73.8554 52 -73.8662 53 -74.2090 54 -73.8118 55 -73.8435 56 -73.8604 57 -73.8666 58 -73.8416 59 -73.8481 60 -73.8343 61 -73.8637 62 -73.8283 63 -73.8106 64 -73.8607 65 -40.2578 66 -40.0164 67 -39.5418 68 -40.7262 69 -77.0024 70 -77.1686 71 -77.0302 72 -75.9222 73 -95.1267 E-fermi : -0.1896 XC(G=0): -5.1104 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-1.8437 1.00000 250 -1.8353 1.00000 251 -1.8340 1.00000 252 -1.8068 1.00000 253 -1.8052 1.00000 254 -1.8034 1.00000 255 -1.7781 1.00000 256 -1.7654 1.00000 257 -1.7575 1.00000 258 -1.7435 1.00000 259 -1.7422 1.00000 260 -1.7347 1.00000 261 -1.7318 1.00000 262 -1.7292 1.00000 263 -1.7122 1.00000 264 -1.7040 1.00000 265 -1.7015 1.00000 266 -1.6983 1.00000 267 -1.6930 1.00000 268 -1.6898 1.00000 269 -1.5429 1.00000 270 -1.5397 1.00000 271 -1.5379 1.00000 272 -1.5191 1.00000 273 -1.5056 1.00000 274 -1.5024 1.00000 275 -1.4849 1.00000 276 -1.4729 1.00000 277 -1.4688 1.00000 278 -1.4581 1.00000 279 -1.4425 1.00000 280 -1.4338 1.00000 281 -1.4160 1.00000 282 -1.4113 1.00000 283 -1.4091 1.00000 284 -1.4002 1.00000 285 -1.3937 1.00000 286 -1.3749 1.00000 287 -1.3593 1.00000 288 -1.2630 1.00000 289 -1.2588 1.00000 290 -1.2470 1.00000 291 -1.2438 1.00000 292 -1.2350 1.00000 293 -1.2293 1.00000 294 -1.2244 1.00000 295 -1.1428 1.00000 296 -1.1419 1.00000 297 -1.1287 1.00000 298 -0.9766 1.00000 299 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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) -37.80213 E6 (eV) : -19.9981 E8 (eV) : -17.8040 % 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 391914.33560391748.24866************ -254.08158 -162.47638 117.93459 Hartree402238.45853402072.37351************ -210.33472 -138.21163 85.60417 E(xc) -2991.29966 -2991.20299 -3009.52075 -0.14361 -0.14976 0.11372 Local ************************812948.32468 461.76312 305.23964 -197.75283 n-local 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-.186E+02 -.211E-04 -.111E-03 -.801E-04 ----------------------------------------------------------------------------------------------- -.322E+02 -.103E+02 0.259E+02 0.512E-12 -.355E-12 -.477E-11 0.322E+02 0.103E+02 -.259E+02 0.750E-04 -.827E-03 -.316E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96227 6.34800 0.04297 0.001331 0.003338 0.001486 9.57818 8.75090 0.04136 0.003040 0.000243 0.007011 8.19242 6.35056 0.06033 0.002910 0.000990 0.011223 6.80638 8.74888 0.06128 0.004110 0.003505 0.007602 12.34686 3.94771 0.03820 0.001609 0.002532 -0.003789 10.96412 1.54849 0.04402 -0.001450 0.001855 -0.001599 9.57915 3.94899 0.04806 0.001432 0.000090 0.003175 2.64791 1.54868 0.03300 0.000423 0.000372 0.000966 15.12309 8.74977 0.06236 -0.003659 0.001106 0.006538 13.73488 6.35101 0.04846 0.001269 -0.001623 0.004967 12.34827 8.75009 0.04923 -0.000090 0.000616 0.001032 5.42218 6.35052 0.06086 -0.000688 0.002355 0.010359 8.19328 1.54852 0.04647 0.002639 0.000596 0.004568 6.80901 3.94946 0.05794 -0.001033 0.001295 -0.000781 5.42050 1.54724 0.04826 0.000878 0.003040 -0.005072 4.03502 3.94779 0.04519 -0.001214 0.004456 -0.006595 12.34773 7.14491 2.34010 -0.000529 -0.005258 -0.003346 10.95885 4.74192 2.34348 0.008002 -0.005960 -0.012955 9.57583 7.14954 2.34444 -0.000028 -0.005272 -0.002485 13.73357 4.74462 2.33097 -0.006458 -0.011804 -0.013540 10.96174 9.54419 2.34555 0.002803 0.005576 -0.013290 4.03256 2.34229 2.33456 -0.000322 0.004176 -0.015904 8.19347 9.54495 2.33924 -0.003483 0.001918 -0.005678 12.34369 2.33680 2.33322 0.006671 0.006734 -0.004471 8.18731 4.74870 2.35749 -0.006424 -0.008812 -0.006892 6.80007 7.14168 2.37364 0.000709 -0.006662 -0.015580 5.41882 4.74523 2.35248 -0.005767 -0.016952 -0.011526 15.12376 7.14187 2.36229 -0.007581 -0.004368 -0.011704 9.57809 2.33988 2.34383 -0.008135 0.000321 -0.000342 13.73253 9.54287 2.34761 -0.001465 -0.006512 -0.002577 6.80596 2.34240 2.34481 -0.010997 0.001785 -0.005874 16.50714 9.53186 2.36095 -0.005844 -0.001458 -0.006257 5.42110 3.12899 4.59608 -0.003705 -0.005512 0.019766 4.02556 5.52941 4.60103 0.012351 0.005839 0.051107 2.62754 3.12994 4.57689 0.006187 -0.004642 0.019955 12.33707 5.53033 4.58843 0.002806 -0.006839 0.012105 6.80990 0.74020 4.60302 -0.007680 -0.011716 0.018293 10.96005 7.93507 4.60025 -0.008714 -0.008128 0.018352 4.02837 0.73745 4.59734 -0.005428 -0.011439 0.008427 13.73019 7.94187 4.60391 -0.000835 -0.012585 0.019028 9.57165 5.53312 4.60881 -0.009687 -0.006217 0.012530 8.19943 3.13781 4.60555 -0.024346 -0.005672 0.018871 6.79467 5.53349 4.63353 -0.013375 0.009554 0.062479 10.95328 3.13322 4.60998 0.005519 -0.011988 0.004963 8.19005 7.93950 4.60999 -0.006035 -0.020123 0.032895 1.25319 0.72959 4.60116 -0.010209 0.001532 0.009683 5.41627 7.91548 4.65654 -0.003158 -0.021754 0.031913 9.57965 0.73474 4.60418 -0.006376 -0.013517 0.018109 6.81111 3.89103 6.90509 -0.015891 0.019092 -0.016441 5.41400 1.51307 6.90371 -0.008224 -0.005083 -0.035453 4.00367 3.88429 6.85280 0.016537 0.023444 0.002568 8.19030 1.52354 6.91789 -0.018072 -0.017004 -0.014701 5.40575 6.29918 6.94904 -0.011538 0.013925 0.030999 15.10350 8.74155 6.91128 0.001625 -0.019429 -0.027888 13.69538 6.32774 6.86898 0.018717 -0.019700 -0.007943 12.33792 8.73172 6.90363 -0.005828 -0.014635 -0.019727 2.63475 1.51656 6.89987 0.000934 0.002355 -0.027505 12.33175 3.92326 6.90403 0.003839 -0.012031 -0.038171 10.95640 1.52830 6.91355 -0.006743 -0.017439 -0.013325 9.57263 3.92422 6.94171 -0.008970 -0.010221 -0.042237 9.56988 8.72470 6.90510 -0.008401 -0.012760 -0.018367 8.20065 6.32303 6.91861 -0.016817 -0.014860 -0.018587 6.80854 8.73486 6.91898 -0.009641 -0.022197 -0.020989 10.94961 6.32701 6.90851 0.002476 -0.014638 -0.024844 8.76717 3.18374 9.23813 0.010722 -0.134215 -0.354559 8.32873 5.66476 9.06432 -0.009934 0.042906 -0.258109 5.60409 5.17100 9.46915 0.101589 -0.043718 0.058151 5.39205 6.73192 9.58814 0.030603 0.151738 0.039643 8.34184 5.72883 10.07217 0.074807 0.049917 0.282632 5.07585 5.95080 9.09937 -0.057517 0.211098 0.083897 8.83845 3.25567 10.22900 -0.136992 0.127883 0.143832 6.45828 4.09954 10.31288 0.706964 0.018002 -0.006455 7.84400 4.38744 10.81248 -0.554219 -0.151433 0.036431 ----------------------------------------------------------------------------------- total drift: 0.000091 -0.000460 -0.001759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7618123659 eV energy without entropy= -455.7613792041 energy(sigma->0) = -455.76166798 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.213 7.203 7.791 2 0.375 0.213 7.203 7.790 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 0.212 7.205 7.792 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 7.201 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 7.201 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 7.837 21 0.366 0.273 7.197 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.836 24 0.365 0.272 7.196 7.833 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 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 7.198 7.838 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.271 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 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.215 7.802 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.356 0.242 7.164 7.762 54 0.374 0.212 7.210 7.796 55 0.374 0.212 7.211 7.797 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.375 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 7.217 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.134 0.634 0.336 2.103 66 1.125 0.645 0.325 2.096 67 1.119 0.717 0.335 2.171 68 1.174 0.623 0.352 2.149 69 0.151 0.634 0.000 0.785 70 0.147 0.641 0.000 0.788 71 0.151 0.634 0.000 0.784 72 0.152 0.628 0.000 0.780 73 0.518 0.671 0.098 1.287 -------------------------------------------------- tot 29.35 21.43 462.27 513.06 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): 5119.287 User time (sec): 4056.261 System time (sec): 1063.026 Elapsed time (sec): 5130.886 Maximum memory used (kb): 220072. Average memory used (kb): N/A Minor page faults: 390287 Major page faults: 7 Voluntary context switches: 2916