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 2024.09.22 12:53:54 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.001- 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- 4 2.77 1 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 2.79 24 2.80 18 2.81 6 0.908 0.161 0.001- 5 2.77 13 2.77 8 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 2 2.77 16 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 0.662 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 21 2.80 17 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 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 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 0.001- 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 0.080- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 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 17 2.77 45 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 17 2.77 28 2.77 27 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.79 21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 30 2.77 17 2.77 38 2.77 22 2.77 31 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 27 2.77 31 2.77 39 2.78 24 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78 4 2.78 45 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 20 2.78 46 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 19 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.242 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 2.79 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 51 2.77 43 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.82 34 0.075 0.576 0.158- 28 2.76 27 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 0.157- 24 2.75 44 2.76 22 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 58 2.82 64 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 31 2.77 21 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 45 2.77 40 2.77 21 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 46 2.78 22 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 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78 55 2.78 36 2.79 56 2.80 54 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 0.160- 47 2.75 34 2.77 33 2.77 26 2.77 41 2.78 42 2.78 27 2.78 45 2.78 25 2.78 62 2.80 49 2.80 53 2.81 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 2.77 18 2.78 24 2.78 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78 23 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 2.77 39 2.78 24 2.78 47 2.78 57 2.79 59 2.81 63 2.82 47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78 48 2.79 28 2.79 53 2.81 32 2.81 48 0.826 0.076 0.159- 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 0.157 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 58 2.76 50 2.76 35 2.76 33 2.77 34 2.79 53 2.80 49 2.81 55 2.81 52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.69 67 2.77 49 2.79 62 2.79 51 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 2.76 61 2.77 58 2.78 50 2.78 46 2.79 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 2.76 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 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 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 2.82 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 0.331 0.318- 71 1.01 60 2.54 66 0.456 0.590 0.312- 69 1.03 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77 68 0.135 0.701 0.331- 70 0.97 67 1.58 53 2.69 69 0.454 0.597 0.347- 66 1.03 70 0.147 0.620 0.313- 68 0.97 67 1.02 71 0.627 0.339 0.352- 65 1.01 72 0.369 0.428 0.355- 73 0.478 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) 0.658226810 0.661207780 0.001441000 0.408269280 0.911463360 0.001385950 0.408258280 0.661491530 0.002087940 0.158376290 0.911248400 0.002121780 0.908100770 0.411218260 0.001250820 0.908348950 0.161309100 0.001485250 0.658406230 0.411352800 0.001633480 0.158245220 0.161337660 0.001073460 0.908458670 0.911341400 0.002161500 0.908164550 0.661529100 0.001633790 0.658156430 0.911383880 0.001661980 0.158403920 0.661494230 0.002120980 0.658427450 0.161327050 0.001575620 0.408541370 0.411404490 0.001974710 0.408396960 0.161199730 0.001614150 0.158406140 0.411242150 0.001489880 0.741704490 0.744151630 0.080498590 0.741582340 0.493855810 0.080616260 0.491471980 0.744647140 0.080669840 0.991668650 0.494130160 0.080150270 0.491756310 0.994061940 0.080686310 0.241778480 0.243956850 0.080266700 0.242039940 0.994124780 0.080485890 0.991710860 0.243353760 0.080245290 0.491263420 0.494565880 0.081123450 0.241516490 0.743812300 0.081707090 0.241723490 0.494162900 0.080917500 0.992228790 0.743827480 0.081300440 0.742141560 0.243665800 0.080646130 0.741741010 0.993889100 0.080788410 0.491976530 0.243958010 0.080664070 0.992580460 0.992729250 0.081260480 0.326102530 0.325770480 0.158143240 0.075242660 0.575828340 0.158362840 0.074010250 0.325900480 0.157471110 0.824807660 0.575944830 0.157895810 0.575762910 0.077057990 0.158431600 0.575387830 0.826435760 0.158329430 0.324991210 0.076779290 0.158212820 0.824905010 0.827110300 0.158466840 0.575234920 0.576262240 0.158627990 0.576246710 0.326737190 0.158518890 0.324732570 0.576236770 0.159508350 0.824864450 0.326234860 0.158658830 0.325318920 0.826869770 0.158697160 0.075089740 0.075913090 0.158375750 0.076394280 0.824333370 0.160311480 0.825893590 0.076434600 0.158501820 0.411733850 0.405165340 0.237634120 0.409578320 0.157475760 0.237585710 0.158873500 0.404548030 0.235796500 0.659509560 0.158566840 0.238114130 0.159644310 0.656117250 0.239249710 0.907166610 0.910298080 0.237913040 0.905886180 0.658923590 0.236381580 0.658205570 0.909325370 0.237613400 0.158685460 0.157865120 0.237451710 0.908008310 0.408553500 0.237586340 0.908705920 0.159091210 0.237987980 0.659105180 0.408667310 0.238914290 0.408879430 0.908625940 0.237671520 0.410452410 0.658493910 0.238101790 0.159289780 0.909639110 0.238189760 0.658170270 0.658930710 0.237778090 0.624662080 0.330874900 0.317834840 0.455659600 0.590295870 0.311724020 0.236139270 0.538755880 0.326261940 0.134879150 0.701310260 0.330522440 0.453700260 0.596564010 0.346955600 0.147372980 0.620307890 0.313423940 0.627252040 0.339406760 0.352232430 0.369488020 0.427549750 0.355285320 0.478058780 0.456673980 0.372318190 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) 0.65822681 0.66120778 0.00144100 0.40826928 0.91146336 0.00138595 0.40825828 0.66149153 0.00208794 0.15837629 0.91124840 0.00212178 0.90810077 0.41121826 0.00125082 0.90834895 0.16130910 0.00148525 0.65840623 0.41135280 0.00163348 0.15824522 0.16133766 0.00107346 0.90845867 0.91134140 0.00216150 0.90816455 0.66152910 0.00163379 0.65815643 0.91138388 0.00166198 0.15840392 0.66149423 0.00212098 0.65842745 0.16132705 0.00157562 0.40854137 0.41140449 0.00197471 0.40839696 0.16119973 0.00161415 0.15840614 0.41124215 0.00148988 0.74170449 0.74415163 0.08049859 0.74158234 0.49385581 0.08061626 0.49147198 0.74464714 0.08066984 0.99166865 0.49413016 0.08015027 0.49175631 0.99406194 0.08068631 0.24177848 0.24395685 0.08026670 0.24203994 0.99412478 0.08048589 0.99171086 0.24335376 0.08024529 0.49126342 0.49456588 0.08112345 0.24151649 0.74381230 0.08170709 0.24172349 0.49416290 0.08091750 0.99222879 0.74382748 0.08130044 0.74214156 0.24366580 0.08064613 0.74174101 0.99388910 0.08078841 0.49197653 0.24395801 0.08066407 0.99258046 0.99272925 0.08126048 0.32610253 0.32577048 0.15814324 0.07524266 0.57582834 0.15836284 0.07401025 0.32590048 0.15747111 0.82480766 0.57594483 0.15789581 0.57576291 0.07705799 0.15843160 0.57538783 0.82643576 0.15832943 0.32499121 0.07677929 0.15821282 0.82490501 0.82711030 0.15846684 0.57523492 0.57626224 0.15862799 0.57624671 0.32673719 0.15851889 0.32473257 0.57623677 0.15950835 0.82486445 0.32623486 0.15865883 0.32531892 0.82686977 0.15869716 0.07508974 0.07591309 0.15837575 0.07639428 0.82433337 0.16031148 0.82589359 0.07643460 0.15850182 0.41173385 0.40516534 0.23763412 0.40957832 0.15747576 0.23758571 0.15887350 0.40454803 0.23579650 0.65950956 0.15856684 0.23811413 0.15964431 0.65611725 0.23924971 0.90716661 0.91029808 0.23791304 0.90588618 0.65892359 0.23638158 0.65820557 0.90932537 0.23761340 0.15868546 0.15786512 0.23745171 0.90800831 0.40855350 0.23758634 0.90870592 0.15909121 0.23798798 0.65910518 0.40866731 0.23891429 0.40887943 0.90862594 0.23767152 0.41045241 0.65849391 0.23810179 0.15928978 0.90963911 0.23818976 0.65817027 0.65893071 0.23777809 0.62466208 0.33087490 0.31783484 0.45565960 0.59029587 0.31172402 0.23613927 0.53875588 0.32626194 0.13487915 0.70131026 0.33052244 0.45370026 0.59656401 0.34695560 0.14737298 0.62030789 0.31342394 0.62725204 0.33940676 0.35223243 0.36948802 0.42754975 0.35528532 0.47805878 0.45667398 0.37231819 position of ions in cartesian coordinates (Angst): 10.96306510 6.34861027 0.04186453 9.57909033 8.75144822 0.04026519 8.19326237 6.35133471 0.06065970 6.80736052 8.74938427 0.06164283 12.34758824 3.94832691 0.03633934 10.96498119 1.54881512 0.04315010 9.57999607 3.94961870 0.04745654 2.64881570 1.54908934 0.03118660 15.12396317 8.75027721 0.06279679 13.73588064 6.35169544 0.04746554 12.34912317 8.75068509 0.04828453 5.42316744 6.35136063 0.06161959 8.19422643 1.54898747 0.04577556 6.81005630 3.95011500 0.05737009 5.42145801 1.54776500 0.04689495 4.03593251 3.94855629 0.04328461 12.34836863 7.14499863 2.33867830 10.95951234 4.74177431 2.34209690 9.57681306 7.14975628 2.34365353 13.73371469 4.74440850 2.32855877 10.96258353 9.54452145 2.34413202 4.03293570 2.34236047 2.33194134 8.19435186 9.54512481 2.33830934 12.34401657 2.33656988 2.33131933 8.18818816 4.74859208 2.35683200 6.80095405 7.14174054 2.37378815 5.41933042 4.74472285 2.35084865 15.12410917 7.14188629 2.36197398 9.57879689 2.33956594 2.34296470 13.73318036 9.54286192 2.34709827 6.80686248 2.34237160 2.34348590 16.50778228 9.53172558 2.36081305 5.42135753 3.12789698 4.59444276 4.02628255 5.52883651 4.60082267 2.62715669 3.12914517 4.57491577 12.33727927 5.52995499 4.58725433 6.81059187 0.73987506 4.60282032 10.96057057 7.93505266 4.59985203 4.02876656 0.73719911 4.59646423 13.73068146 7.94152928 4.60384413 9.57205122 5.53300261 4.60852592 8.20003953 3.13717888 4.60535630 6.79461593 5.53275806 4.63410250 10.95365451 3.13235574 4.60942190 8.19048789 7.93921982 4.61053548 1.25333263 0.72888226 4.60119774 5.41662531 7.91486649 4.65743537 9.58030957 0.73388956 4.60486038 6.81086460 3.89020958 6.90384466 5.41391199 1.51200917 6.90243823 4.00400557 3.88428245 6.85045737 8.19092259 1.52248521 6.91779011 5.40711251 6.29973336 6.95078145 15.10385465 8.74025974 6.91194796 13.69617708 6.32667854 6.86745535 12.33825673 8.73092023 6.90324270 2.63444675 1.51574762 6.89854521 12.33179118 3.92274112 6.90245654 10.95664412 1.52751997 6.91412515 9.57285838 3.92383387 6.94103669 9.57012590 8.72420463 6.90493122 8.20097131 6.32255295 6.91743160 6.80856728 8.73393262 6.91998734 10.94981543 6.32674690 6.90802734 8.75975300 3.17690725 9.23386912 8.32412650 5.66774702 9.05633506 5.60461763 5.17288395 9.47869672 5.38306883 6.73365567 9.60247452 8.33715061 5.72793079 10.07989748 5.07255417 5.95590851 9.10572183 8.83576355 3.25882621 10.23320212 6.46657620 4.10513430 10.32189595 7.83173785 4.38477164 10.81674192 -------------------------------------------------------------------------------------------------------- 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 4541 (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) : 0.4231723E+04 (-0.2539333E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.595517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006199 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858196 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406879.77303136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21489661 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00149032 eigenvalues EBANDS = 2477.25814166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.72322743 eV energy without entropy = 4231.72471776 energy(sigma->0) = 4231.72372421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4335919E+04 (-0.3931999E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.595517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006199 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858196 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406879.77303136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21489661 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00053052 eigenvalues EBANDS = -1858.66223208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.19618650 eV energy without entropy = -104.19565598 energy(sigma->0) = -104.19600966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3226261E+03 (-0.3020276E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.595517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006199 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858196 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406879.77303136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21489661 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00862674 eigenvalues EBANDS = -2181.29751478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.82231195 eV energy without entropy = -426.83093868 energy(sigma->0) = -426.82518752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8490765E+01 (-0.8382667E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.595517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006199 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858196 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406879.77303136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21489661 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01170073 eigenvalues EBANDS = -2189.79135361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.31307678 eV energy without entropy = -435.32477751 energy(sigma->0) = -435.31697702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2982621E+00 (-0.2972374E+00) number of electron 674.0000010 magnetization 69.7828286 augmentation part 188.6773762 magnetization 54.6277365 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.595517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99436E+01 rms(broyden)= 0.99432E+01 rms(prec ) = 0.10010E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858196 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406879.77303136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21489661 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01195467 eigenvalues EBANDS = -2190.08986961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.61133884 eV energy without entropy = -435.62329351 energy(sigma->0) = -435.61532373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5670571E+02 (-0.1141149E+02) number of electron 674.0000011 magnetization 66.3991434 augmentation part 198.5233949 magnetization 48.1167795 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.052606 electrons x Angstroem Tr[quadrupol] -14230.562582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.420838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67415E+01 rms(broyden)= 0.67414E+01 rms(prec ) = 0.69246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07314068 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406151.68195102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.64741664 PAW double counting = 52081.33677178 -50372.51458820 entropy T*S EENTRO = 0.00486717 eigenvalues EBANDS = -2779.28549224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90563000 eV energy without entropy = -378.91049716 energy(sigma->0) = -378.90725239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9894 total energy-change (2. order) :-0.1169545E+03 (-0.1579720E+02) number of electron 674.0000010 magnetization 63.2847410 augmentation part 194.5648000 magnetization 52.7755038 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.692848 electrons x Angstroem Tr[quadrupol] -14254.419868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014044 eV added-field ion interaction -15.878692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89626E+01 rms(broyden)= 0.89624E+01 rms(prec ) = 0.99897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 1.4214 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75964782 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406972.70454531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80624697 PAW double counting = 57309.08779991 -55646.73316210 entropy T*S EENTRO = 0.00115192 eigenvalues EBANDS = -1998.59150302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.86015862 eV energy without entropy = -495.86131054 energy(sigma->0) = -495.86054259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9835 total energy-change (2. order) : 0.1087035E+03 (-0.5831920E+01) number of electron 674.0000011 magnetization 61.5160360 augmentation part 201.4068848 magnetization 46.5705898 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.386851 electrons x Angstroem Tr[quadrupol] -14242.537546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004378 eV added-field ion interaction 7.711629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36618E+01 rms(broyden)= 0.36616E+01 rms(prec ) = 0.44167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 1.8661 0.6007 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35963385 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406380.36075430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.10006692 PAW double counting = 60510.07211141 -58882.37947256 entropy T*S EENTRO = -0.01058737 eigenvalues EBANDS = -2476.45183297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.15662983 eV energy without entropy = -387.14604246 energy(sigma->0) = -387.15310070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1397394E+03 (-0.5084736E+01) number of electron 674.0000011 magnetization 59.4730288 augmentation part 196.6315677 magnetization 46.7731118 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -3.444722 electrons x Angstroem Tr[quadrupol] -14237.069118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.347146 eV added-field ion interaction -27.557394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91673E+01 rms(broyden)= 0.91670E+01 rms(prec ) = 0.12717E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.1723 0.7312 0.3130 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.74784394 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406300.83842292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90458991 PAW double counting = 61308.17974449 -59684.64225772 entropy T*S EENTRO = 0.00402969 eigenvalues EBANDS = -2654.76580329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.89607071 eV energy without entropy = -526.90010039 energy(sigma->0) = -526.89741394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) : 0.1391358E+03 (-0.3602146E+01) number of electron 674.0000011 magnetization 58.1228911 augmentation part 201.4536968 magnetization 40.6865373 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.660822 electrons x Angstroem Tr[quadrupol] -14243.557652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012775 eV added-field ion interaction 11.201439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37406E+01 rms(broyden)= 0.37403E+01 rms(prec ) = 0.41215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7481 2.2401 0.7486 0.3795 0.2645 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.84104720 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406425.74302723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40124558 PAW double counting = 62238.58884554 -60623.67273207 entropy T*S EENTRO = 0.00699965 eigenvalues EBANDS = -2425.69687504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76029118 eV energy without entropy = -387.76729083 energy(sigma->0) = -387.76262440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9766 total energy-change (2. order) : 0.1260623E+02 (-0.7230035E+00) number of electron 674.0000011 magnetization 57.3755685 augmentation part 201.3863819 magnetization 40.7842429 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.064781 electrons x Angstroem Tr[quadrupol] -14243.028215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -0.518242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19303E+01 rms(broyden)= 0.19302E+01 rms(prec ) = 0.21527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 1.9986 0.7302 0.7302 0.3251 0.3251 0.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13401805 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406430.73684240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11112695 PAW double counting = 62492.87030270 -60878.93391034 entropy T*S EENTRO = -0.00348968 eigenvalues EBANDS = -2394.10947326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15406279 eV energy without entropy = -375.15057311 energy(sigma->0) = -375.15289956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.4018993E+01 (-0.5589790E+00) number of electron 674.0000011 magnetization 56.2801247 augmentation part 201.0033969 magnetization 39.9202932 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.183746 electrons x Angstroem Tr[quadrupol] -14241.946231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000988 eV added-field ion interaction -2.018175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14213E+01 rms(broyden)= 0.14212E+01 rms(prec ) = 0.15276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 1.9682 0.7919 0.7919 0.5151 0.2988 0.2988 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63322004 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406422.87757007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07282457 PAW double counting = 61935.41725673 -60313.71888598 entropy T*S EENTRO = -0.00695853 eigenvalues EBANDS = -2409.20714819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.17305624 eV energy without entropy = -379.16609771 energy(sigma->0) = -379.17073673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.2689650E+01 (-0.1829937E+00) number of electron 674.0000011 magnetization 54.2250376 augmentation part 200.8227143 magnetization 38.4337236 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.128249 electrons x Angstroem Tr[quadrupol] -14242.723917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -1.025974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12868E+01 rms(broyden)= 0.12867E+01 rms(prec ) = 0.13567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 2.0572 0.8981 0.7496 0.7496 0.3334 0.3334 0.1070 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62592771 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406448.51593358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.76105619 PAW double counting = 61914.88018305 -60292.22669685 entropy T*S EENTRO = -0.00709224 eigenvalues EBANDS = -2385.89435605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.86270658 eV energy without entropy = -381.85561434 energy(sigma->0) = -381.86034250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) :-0.1464337E+01 (-0.7019685E-01) number of electron 674.0000011 magnetization 52.2285308 augmentation part 200.6052463 magnetization 36.3974312 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.088444 electrons x Angstroem Tr[quadrupol] -14244.118571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -0.179776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10521E+01 rms(broyden)= 0.10521E+01 rms(prec ) = 0.11077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 2.1358 1.0239 0.7728 0.7728 0.5210 0.1070 0.3048 0.3048 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47237854 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406498.73543229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.33561616 PAW double counting = 62080.86796121 -60459.45883022 entropy T*S EENTRO = -0.00904521 eigenvalues EBANDS = -2335.31389723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32704384 eV energy without entropy = -383.31799863 energy(sigma->0) = -383.32402877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.2069443E+01 (-0.5341884E-01) number of electron 674.0000011 magnetization 48.8652954 augmentation part 200.4957881 magnetization 33.0150595 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.092832 electrons x Angstroem Tr[quadrupol] -14245.182740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 0.365259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88190E+00 rms(broyden)= 0.88188E+00 rms(prec ) = 0.91738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 2.1500 1.0093 1.0093 0.7296 0.7296 0.1070 0.3103 0.3103 0.3202 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01738996 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406532.88598199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74587759 PAW double counting = 62151.92511599 -60531.35754602 entropy T*S EENTRO = -0.00351650 eigenvalues EBANDS = -2301.35203092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39648671 eV energy without entropy = -385.39297021 energy(sigma->0) = -385.39531454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.4779008E+01 (-0.1159897E+00) number of electron 674.0000011 magnetization 44.6466517 augmentation part 200.3786035 magnetization 29.7143904 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.105956 electrons x Angstroem Tr[quadrupol] -14246.187764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 0.733027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82007E+00 rms(broyden)= 0.82005E+00 rms(prec ) = 0.86358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 1.8921 1.8921 1.1933 0.6251 0.6251 0.5974 0.1070 0.3163 0.3163 0.2673 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38508133 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406566.64041555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.90958440 PAW double counting = 62069.42038453 -60448.53001745 entropy T*S EENTRO = -0.00687448 eigenvalues EBANDS = -2270.22744302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.17549504 eV energy without entropy = -390.16862056 energy(sigma->0) = -390.17320355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11802 total energy-change (2. order) :-0.5348810E+01 (-0.1816964E+00) number of electron 674.0000011 magnetization 39.0187385 augmentation part 200.2333190 magnetization 24.9845268 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192227 electrons x Angstroem Tr[quadrupol] -14246.670311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001081 eV added-field ion interaction -6.699596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73702E+00 rms(broyden)= 0.73699E+00 rms(prec ) = 0.80069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 2.5978 2.5978 1.1092 0.6715 0.6715 0.7411 0.1070 0.3172 0.3172 0.3408 0.2570 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95170647 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406595.11823044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.81751911 PAW double counting = 61857.91221048 -60235.37264269 entropy T*S EENTRO = -0.01083320 eigenvalues EBANDS = -2238.21824017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.52430525 eV energy without entropy = -395.51347205 energy(sigma->0) = -395.52069418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12490 total energy-change (2. order) :-0.6025965E+01 (-0.3064496E+00) number of electron 674.0000011 magnetization 36.9399698 augmentation part 200.1070524 magnetization 25.0772654 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.255238 electrons x Angstroem Tr[quadrupol] -14247.285365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001906 eV added-field ion interaction -11.941802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79140E+00 rms(broyden)= 0.79139E+00 rms(prec ) = 0.84360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 3.0177 2.5820 1.0222 0.8795 0.6611 0.6611 0.1070 0.3349 0.3349 0.3553 0.2704 0.2361 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70867559 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406616.19294095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.41299881 PAW double counting = 61611.09361442 -59986.32766254 entropy T*S EENTRO = -0.01729506 eigenvalues EBANDS = -2216.74186570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55027024 eV energy without entropy = -401.53297518 energy(sigma->0) = -401.54450522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.1209294E+01 (-0.4556927E-01) number of electron 674.0000011 magnetization 34.8945676 augmentation part 200.0947200 magnetization 23.7971480 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.270537 electrons x Angstroem Tr[quadrupol] -14247.414293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002141 eV added-field ion interaction -14.271992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00 rms(prec ) = 0.71291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 3.4926 2.4416 0.9888 0.9888 0.6322 0.6322 0.4554 0.4554 0.1070 0.3007 0.3007 0.2742 0.2120 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.37825012 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406619.36539150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.73213841 PAW double counting = 61582.68100907 -59957.69165384 entropy T*S EENTRO = -0.02125693 eigenvalues EBANDS = -2211.98686475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.75956423 eV energy without entropy = -402.73830730 energy(sigma->0) = -402.75247859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.1939904E+01 (-0.4617627E-01) number of electron 674.0000011 magnetization 28.2063923 augmentation part 200.0714036 magnetization 17.9755888 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.279753 electrons x Angstroem Tr[quadrupol] -14247.492981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002290 eV added-field ion interaction -15.592836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65415E+00 rms(broyden)= 0.65415E+00 rms(prec ) = 0.70050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 4.9741 2.2891 1.0934 1.0934 0.7173 0.7173 0.7420 0.6382 0.1070 0.3136 0.3136 0.3389 0.2592 0.2089 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.05725777 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406617.21079343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.30789196 PAW double counting = 61581.52084294 -59956.59298504 entropy T*S EENTRO = -0.01324456 eigenvalues EBANDS = -2213.28264290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.69946807 eV energy without entropy = -404.68622350 energy(sigma->0) = -404.69505321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13447 total energy-change (2. order) :-0.4242559E+01 (-0.2649149E+00) number of electron 674.0000011 magnetization 21.8448756 augmentation part 200.0281187 magnetization 13.7798876 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.286499 electrons x Angstroem Tr[quadrupol] -14247.728604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002401 eV added-field ion interaction -15.114055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56764E+00 rms(broyden)= 0.56763E+00 rms(prec ) = 0.60567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 7.9853 2.1573 1.3916 1.3916 0.9347 0.7076 0.7076 0.5897 0.1070 0.3830 0.3152 0.3152 0.2886 0.2631 0.2078 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.53592642 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406605.37970680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.04773501 PAW double counting = 61559.01251390 -59934.24072836 entropy T*S EENTRO = -0.01570468 eigenvalues EBANDS = -2226.41626769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94202701 eV energy without entropy = -408.92632233 energy(sigma->0) = -408.93679212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13000 total energy-change (2. order) :-0.2904714E+01 (-0.1609718E+00) number of electron 674.0000011 magnetization 19.7012628 augmentation part 200.0042689 magnetization 14.7313360 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.244853 electrons x Angstroem Tr[quadrupol] -14247.820369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001754 eV added-field ion interaction -10.725407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58970E+00 rms(broyden)= 0.58968E+00 rms(prec ) = 0.60153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 8.8080 2.1568 1.4740 1.4740 0.9034 0.7151 0.7151 0.6042 0.1070 0.3894 0.3177 0.3177 0.2722 0.2722 0.2066 0.2035 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92522233 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406583.59837765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44515075 PAW double counting = 61545.15647967 -59920.75790967 entropy T*S EENTRO = -0.02837120 eigenvalues EBANDS = -2252.50314051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84674109 eV energy without entropy = -411.81836989 energy(sigma->0) = -411.83728402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.1648110E+01 (-0.1629975E-01) number of electron 674.0000011 magnetization 18.7755849 augmentation part 200.0059300 magnetization 14.8069683 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.230827 electrons x Angstroem Tr[quadrupol] -14247.716692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction -8.733603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56718E+00 rms(broyden)= 0.56717E+00 rms(prec ) = 0.57542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 8.9390 2.1635 1.4838 1.4838 0.8965 0.7170 0.7170 0.6065 0.3859 0.3171 0.3171 0.1070 0.2697 0.2697 0.2073 0.1972 0.1443 0.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91722187 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406569.90056994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76285788 PAW double counting = 61529.37836383 -59905.10767457 entropy T*S EENTRO = -0.02035106 eigenvalues EBANDS = -2268.03890452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49485131 eV energy without entropy = -413.47450025 energy(sigma->0) = -413.48806762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.5819586E+00 (-0.4592962E-02) number of electron 674.0000011 magnetization 17.2072135 augmentation part 200.0173331 magnetization 13.6458911 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229533 electrons x Angstroem Tr[quadrupol] -14247.583441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001541 eV added-field ion interaction -8.684646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56022E+00 rms(broyden)= 0.56022E+00 rms(prec ) = 0.56999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 9.4155 2.1810 1.4982 1.4982 0.9035 0.7214 0.7214 0.6066 0.4114 0.4114 0.1070 0.3856 0.3156 0.3156 0.2860 0.2638 0.2078 0.1960 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96619547 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406563.42842034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17240966 PAW double counting = 61515.56651606 -59891.28506533 entropy T*S EENTRO = -0.01629995 eigenvalues EBANDS = -2274.56635062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07680986 eV energy without entropy = -414.06050991 energy(sigma->0) = -414.07137655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.3398678E+00 (-0.5483372E-02) number of electron 674.0000011 magnetization 13.4104392 augmentation part 200.0207941 magnetization 10.4880148 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.226414 electrons x Angstroem Tr[quadrupol] -14247.411285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction -8.566612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56036E+00 rms(broyden)= 0.56036E+00 rms(prec ) = 0.57276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 10.7429 2.1922 1.5223 1.5223 0.9427 0.8296 0.8296 0.7148 0.7148 0.6043 0.4054 0.1070 0.3176 0.3176 0.2905 0.2905 0.2517 0.2078 0.1946 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.08427121 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406554.55544150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82044234 PAW double counting = 61496.93906218 -59872.65421319 entropy T*S EENTRO = -0.00773303 eigenvalues EBANDS = -2283.55727084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41667763 eV energy without entropy = -414.40894460 energy(sigma->0) = -414.41409996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12416 total energy-change (2. order) :-0.5403525E+00 (-0.1819367E-01) number of electron 674.0000011 magnetization 9.3787137 augmentation part 200.0380193 magnetization 7.5211343 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207871 electrons x Angstroem Tr[quadrupol] -14247.024504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001264 eV added-field ion interaction -7.865021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47803E+00 rms(broyden)= 0.47802E+00 rms(prec ) = 0.48990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 12.9981 2.1368 1.6473 1.6473 1.1848 1.1848 0.8880 0.7051 0.7051 0.5605 0.5605 0.1070 0.3742 0.3135 0.3135 0.3285 0.2578 0.2570 0.2078 0.1949 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78609845 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406534.81944517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19663169 PAW double counting = 61470.53333064 -59846.36739022 entropy T*S EENTRO = 0.01300709 eigenvalues EBANDS = -2303.81346780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95703012 eV energy without entropy = -414.97003721 energy(sigma->0) = -414.96136582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.4903845E+00 (-0.1085310E-01) number of electron 674.0000011 magnetization 7.3153125 augmentation part 200.0460486 magnetization 5.9438880 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.161278 electrons x Angstroem Tr[quadrupol] -14246.417843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000761 eV added-field ion interaction -4.658571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37098E+00 rms(broyden)= 0.37098E+00 rms(prec ) = 0.38495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 14.5583 2.0822 1.8787 1.8787 1.1597 1.1597 0.7120 0.7120 0.7317 0.6145 0.6145 0.4670 0.1070 0.3655 0.3141 0.3141 0.2907 0.2618 0.2418 0.2078 0.1948 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99305173 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406508.15271567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54373575 PAW double counting = 61481.03211082 -59857.21140429 entropy T*S EENTRO = 0.01160129 eigenvalues EBANDS = -2333.17799947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44741466 eV energy without entropy = -415.45901595 energy(sigma->0) = -415.45128175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11029 total energy-change (2. order) :-0.9154132E-01 (-0.4891671E-02) number of electron 674.0000011 magnetization 5.6932306 augmentation part 200.0643607 magnetization 4.6007183 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.135767 electrons x Angstroem Tr[quadrupol] -14245.815226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction -3.516578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31876E+00 rms(broyden)= 0.31876E+00 rms(prec ) = 0.33639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 16.6875 2.0054 2.0054 1.9888 1.2215 1.2215 0.8160 0.8160 0.7135 0.7135 0.6574 0.5656 0.1070 0.3788 0.3146 0.3146 0.3051 0.2660 0.2523 0.2079 0.1950 0.1875 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.13526577 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406485.01058766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26304517 PAW double counting = 61513.26773525 -59889.91731245 entropy T*S EENTRO = 0.00691511 eigenvalues EBANDS = -2356.79822236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53895598 eV energy without entropy = -415.54587109 energy(sigma->0) = -415.54126102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.3685481E+00 (-0.4259937E-02) number of electron 674.0000011 magnetization 4.7201608 augmentation part 200.1099365 magnetization 3.8759041 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.115270 electrons x Angstroem Tr[quadrupol] -14245.041553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -2.297836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21774E+00 rms(broyden)= 0.21773E+00 rms(prec ) = 0.23607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 19.6115 2.0503 2.0503 1.8533 1.5448 1.5448 0.9182 0.9182 0.6982 0.6982 0.6371 0.6371 0.4391 0.1070 0.3630 0.3144 0.3144 0.3132 0.2601 0.2530 0.2078 0.1948 0.1656 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35415806 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406453.80197544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62831253 PAW double counting = 61568.69000244 -59946.10747500 entropy T*S EENTRO = 0.00554144 eigenvalues EBANDS = -2388.19027329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90750405 eV energy without entropy = -415.91304549 energy(sigma->0) = -415.90935119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.6472898E+00 (-0.3891204E-02) number of electron 674.0000011 magnetization 4.4152776 augmentation part 200.1848999 magnetization 3.6707580 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.096693 electrons x Angstroem Tr[quadrupol] -14244.159724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -1.062028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15724E+00 rms(broyden)= 0.15724E+00 rms(prec ) = 0.17640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 21.0392 2.2681 2.2681 1.7979 1.7979 1.5731 0.9172 0.9172 0.6981 0.6981 0.6710 0.6710 0.5724 0.1070 0.3900 0.3145 0.3145 0.3254 0.3035 0.2613 0.2509 0.2078 0.1948 0.1657 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59008204 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406418.46088142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71108808 PAW double counting = 61625.06040508 -60003.28757725 entropy T*S EENTRO = 0.00465820 eigenvalues EBANDS = -2423.68677377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55479385 eV energy without entropy = -416.55945205 energy(sigma->0) = -416.55634658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.3502468E+00 (-0.2008809E-02) number of electron 674.0000011 magnetization 3.8028896 augmentation part 200.2098974 magnetization 3.0961696 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.049670 electrons x Angstroem Tr[quadrupol] -14243.541596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -2.323892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12804E+00 rms(broyden)= 0.12804E+00 rms(prec ) = 0.13427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 21.8067 2.3298 2.3298 1.9468 1.9468 1.4286 0.9295 0.9295 0.7044 0.7044 0.7119 0.7119 0.5833 0.4170 0.1070 0.3527 0.3144 0.3144 0.3081 0.2702 0.2600 0.2525 0.2078 0.1948 0.1657 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32841921 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406400.85192467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25060370 PAW double counting = 61644.53701658 -60023.01359133 entropy T*S EENTRO = 0.00414264 eigenvalues EBANDS = -2439.67391201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90504069 eV energy without entropy = -416.90918333 energy(sigma->0) = -416.90642157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.1796369E+00 (-0.1133832E-02) number of electron 674.0000011 magnetization 3.1238779 augmentation part 200.2238198 magnetization 2.5513304 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.015607 electrons x Angstroem Tr[quadrupol] -14243.138778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.963035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10490E+00 rms(broyden)= 0.10490E+00 rms(prec ) = 0.11122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 22.3825 2.3960 2.3960 1.9366 1.9366 1.4083 0.9560 0.9560 0.7107 0.7107 0.7480 0.7480 0.5725 0.4927 0.1070 0.3830 0.3147 0.3147 0.3170 0.3068 0.2605 0.2538 0.2078 0.1949 0.2173 0.1657 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68934125 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406385.91143493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97432672 PAW double counting = 61658.26627826 -60036.95130771 entropy T*S EENTRO = 0.00317400 eigenvalues EBANDS = -2455.66926038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08467759 eV energy without entropy = -417.08785159 energy(sigma->0) = -417.08573559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.8841060E-01 (-0.7083194E-03) number of electron 674.0000011 magnetization 2.0010139 augmentation part 200.2352616 magnetization 1.5647551 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002269 electrons x Angstroem Tr[quadrupol] -14242.795540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.153537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87337E-01 rms(broyden)= 0.87336E-01 rms(prec ) = 0.90680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 22.9536 2.5997 2.5997 1.7836 1.7836 1.4127 1.0604 1.0604 0.8097 0.8097 0.7065 0.7065 0.5896 0.5896 0.4156 0.1070 0.3143 0.3143 0.3418 0.3093 0.2789 0.2616 0.2507 0.2078 0.1949 0.1657 0.1702 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49884575 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406374.41078754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81433684 PAW double counting = 61663.63622069 -60042.44173722 entropy T*S EENTRO = 0.00115798 eigenvalues EBANDS = -2467.78532989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17308819 eV energy without entropy = -417.17424617 energy(sigma->0) = -417.17347418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.9553797E-01 (-0.1022612E-02) number of electron 674.0000011 magnetization 1.3392954 augmentation part 200.2428112 magnetization 1.1422220 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.003374 electrons x Angstroem Tr[quadrupol] -14242.234743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.228357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90197E-01 rms(broyden)= 0.90194E-01 rms(prec ) = 0.10237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.1085 2.6380 2.6380 1.6602 1.6602 1.5026 1.1621 1.1621 0.8076 0.8076 0.7044 0.7044 0.6572 0.5297 0.5297 0.1070 0.3689 0.3579 0.3143 0.3143 0.3098 0.2693 0.2602 0.2524 0.2078 0.1948 0.1715 0.1658 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42402587 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406356.96455581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63883472 PAW double counting = 61661.58877556 -60040.42472838 entropy T*S EENTRO = -0.00084063 eigenvalues EBANDS = -2485.04434269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26862616 eV energy without entropy = -417.26778553 energy(sigma->0) = -417.26834595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11090 total energy-change (2. order) :-0.4616062E-01 (-0.8943361E-03) number of electron 674.0000011 magnetization 0.6252030 augmentation part 200.2373324 magnetization 0.5622651 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.008633 electrons x Angstroem Tr[quadrupol] -14241.842880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.558474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58022E-01 rms(broyden)= 0.58020E-01 rms(prec ) = 0.63319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 23.5600 2.7466 2.7466 2.0144 1.4114 1.4114 1.4656 1.0789 1.0789 0.7055 0.7055 0.7795 0.7795 0.5976 0.5976 0.4539 0.1070 0.3680 0.3143 0.3143 0.3258 0.3059 0.2626 0.2550 0.2506 0.2078 0.1948 0.1716 0.1658 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09390666 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406345.75541780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59042910 PAW double counting = 61645.56051407 -60024.15351067 entropy T*S EENTRO = -0.00070674 eigenvalues EBANDS = -2496.16420659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31478678 eV energy without entropy = -417.31408004 energy(sigma->0) = -417.31455120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.1352285E+00 (-0.1135334E-02) number of electron 674.0000011 magnetization -0.1704156 augmentation part 200.2323087 magnetization -0.0941514 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005251 electrons x Angstroem Tr[quadrupol] -14241.456031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.324044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56184E-01 rms(broyden)= 0.56181E-01 rms(prec ) = 0.61483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 24.0273 2.8330 2.8330 2.1780 1.5904 1.5904 1.6668 1.0733 1.0733 0.8067 0.8067 0.7066 0.7066 0.6291 0.5241 0.5241 0.1070 0.3968 0.3624 0.3144 0.3144 0.3055 0.3055 0.2594 0.2512 0.2512 0.2078 0.1948 0.1715 0.1658 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32833803 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406333.55493758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45539207 PAW double counting = 61633.64109950 -60012.02781114 entropy T*S EENTRO = -0.00070000 eigenvalues EBANDS = -2508.80560135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45001528 eV energy without entropy = -417.44931528 energy(sigma->0) = -417.44978195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.1023195E+00 (-0.1351478E-02) number of electron 674.0000011 magnetization -0.4918803 augmentation part 200.2323883 magnetization -0.2676599 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.011459 electrons x Angstroem Tr[quadrupol] -14241.009713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.672910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68784E-01 rms(broyden)= 0.68783E-01 rms(prec ) = 0.75507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 24.2481 3.8438 2.2344 2.2344 1.7752 1.6334 1.6334 1.1215 1.1215 0.8246 0.8246 0.7061 0.7061 0.6213 0.5676 0.5676 0.4496 0.1070 0.3672 0.3144 0.3144 0.3268 0.3115 0.2598 0.2598 0.2525 0.2078 0.1948 0.2266 0.1715 0.1658 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97946984 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406319.98707362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33022667 PAW double counting = 61632.02470743 -60010.34455907 entropy T*S EENTRO = -0.00014276 eigenvalues EBANDS = -2522.06916843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55233475 eV energy without entropy = -417.55219199 energy(sigma->0) = -417.55228717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.5044694E-01 (-0.6023912E-03) number of electron 674.0000011 magnetization -0.5144966 augmentation part 200.2322946 magnetization -0.2415091 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022281 electrons x Angstroem Tr[quadrupol] -14240.763654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.241916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57647E-01 rms(broyden)= 0.57646E-01 rms(prec ) = 0.60495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 24.3540 4.9436 2.3294 2.3294 1.7070 1.4654 1.4654 1.3223 1.3223 0.8785 0.8785 0.7044 0.7044 0.6449 0.6449 0.5308 0.5308 0.1070 0.3771 0.3675 0.3144 0.3144 0.3039 0.3039 0.2606 0.2511 0.2511 0.2078 0.1948 0.1658 0.1669 0.1714 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41045316 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406312.95612678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26771961 PAW double counting = 61633.52683455 -60011.83151595 entropy T*S EENTRO = 0.00026590 eigenvalues EBANDS = -2528.53461737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60278169 eV energy without entropy = -417.60304759 energy(sigma->0) = -417.60287032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.7630287E-01 (-0.7814163E-03) number of electron 674.0000011 magnetization -0.3133708 augmentation part 200.2304687 magnetization -0.0645751 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.040527 electrons x Angstroem Tr[quadrupol] -14240.550144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -2.137949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42631E-01 rms(broyden)= 0.42631E-01 rms(prec ) = 0.43775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 24.3203 5.4476 2.4682 2.4682 1.5736 1.4286 1.4286 1.4052 1.4052 0.9061 0.9061 0.7042 0.7042 0.6869 0.6869 0.5491 0.4639 0.4639 0.1070 0.3797 0.3144 0.3144 0.3471 0.3078 0.2887 0.2607 0.2518 0.2482 0.2078 0.1948 0.1715 0.1678 0.1659 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51438661 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406307.63166491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19976720 PAW double counting = 61634.56359397 -60012.82421788 entropy T*S EENTRO = 0.00020290 eigenvalues EBANDS = -2533.01535764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67908456 eV energy without entropy = -417.67928745 energy(sigma->0) = -417.67915219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.3477202E-01 (-0.3650912E-03) number of electron 674.0000011 magnetization -0.2055733 augmentation part 200.2269049 magnetization -0.0270056 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.055400 electrons x Angstroem Tr[quadrupol] -14240.470862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.757295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26597E-01 rms(broyden)= 0.26596E-01 rms(prec ) = 0.27133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 24.4125 6.0910 2.5723 2.5723 1.5127 1.4841 1.4841 1.4243 1.4243 0.8934 0.8934 0.8162 0.8162 0.7053 0.7053 0.6043 0.5425 0.5425 0.1070 0.3929 0.3729 0.3144 0.3144 0.3124 0.3124 0.2718 0.2608 0.2507 0.2473 0.2078 0.1948 0.1715 0.1675 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89499863 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406306.14200380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18630572 PAW double counting = 61634.05780902 -60012.26592202 entropy T*S EENTRO = 0.00002890 eigenvalues EBANDS = -2533.95927822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71385658 eV energy without entropy = -417.71388548 energy(sigma->0) = -417.71386621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.5802931E-01 (-0.3971094E-03) number of electron 674.0000011 magnetization -0.2163248 augmentation part 200.2259357 magnetization -0.0947685 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.069636 electrons x Angstroem Tr[quadrupol] -14240.387851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -3.258038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22290E-01 rms(broyden)= 0.22290E-01 rms(prec ) = 0.23229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 24.5234 7.3534 2.6516 2.6516 1.4777 1.4777 1.6390 1.5326 1.5326 0.9412 0.9412 0.7050 0.7050 0.8111 0.8111 0.6231 0.6231 0.5666 0.5666 0.1070 0.3881 0.3616 0.3144 0.3144 0.3095 0.3095 0.2686 0.2606 0.2518 0.2463 0.2078 0.1948 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39420361 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406304.19013495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13787823 PAW double counting = 61634.56163800 -60012.76235250 entropy T*S EENTRO = -0.00018412 eigenvalues EBANDS = -2535.42713935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77188589 eV energy without entropy = -417.77170176 energy(sigma->0) = -417.77182451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.6177632E-01 (-0.2180207E-03) number of electron 674.0000011 magnetization -0.1433248 augmentation part 200.2279043 magnetization -0.0416311 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.079293 electrons x Angstroem Tr[quadrupol] -14240.305063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -3.473303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17179E-01 rms(broyden)= 0.17179E-01 rms(prec ) = 0.18449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 24.5013 9.0009 2.7867 2.7867 1.9555 1.5511 1.5511 1.4618 1.4618 1.0204 1.0204 0.7048 0.7048 0.8096 0.8096 0.8060 0.6358 0.5388 0.5388 0.1070 0.3968 0.3708 0.3144 0.3144 0.3364 0.3060 0.3060 0.2665 0.2601 0.2517 0.2464 0.2078 0.1948 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17889600 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406301.62109841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06663644 PAW double counting = 61638.50489616 -60016.76945052 entropy T*S EENTRO = -0.00022536 eigenvalues EBANDS = -2537.70752172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83366221 eV energy without entropy = -417.83343685 energy(sigma->0) = -417.83358709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.9528672E-01 (-0.2234184E-03) number of electron 674.0000011 magnetization -0.0667186 augmentation part 200.2295315 magnetization -0.0037315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.089462 electrons x Angstroem Tr[quadrupol] -14240.252026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -3.651827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11327E-01 rms(broyden)= 0.11327E-01 rms(prec ) = 0.11934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6178 24.3881 10.2683 2.8755 2.8755 2.1243 1.5728 1.5728 1.5229 1.5229 1.0475 1.0475 0.9042 0.7047 0.7047 0.7952 0.7952 0.6389 0.5647 0.5647 0.4947 0.1070 0.3862 0.3665 0.3144 0.3144 0.3122 0.3122 0.2833 0.2635 0.2583 0.2525 0.2458 0.2078 0.1948 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00032187 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406300.09017725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97123770 PAW double counting = 61641.48493753 -60019.79681334 entropy T*S EENTRO = -0.00034726 eigenvalues EBANDS = -2539.01231339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92894894 eV energy without entropy = -417.92860168 energy(sigma->0) = -417.92883318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.2976952E-01 (-0.5817901E-04) number of electron 674.0000011 magnetization -0.0470387 augmentation part 200.2298292 magnetization -0.0124442 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.096172 electrons x Angstroem Tr[quadrupol] -14240.261571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -3.638768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81146E-02 rms(broyden)= 0.81141E-02 rms(prec ) = 0.90149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6261 24.3491 11.2193 2.9737 2.9737 2.3087 1.5755 1.5755 1.5573 1.5573 1.0758 1.0758 0.9332 0.8214 0.8214 0.7048 0.7048 0.6488 0.5811 0.5568 0.5568 0.1070 0.4043 0.3709 0.3584 0.3144 0.3144 0.3096 0.3096 0.2078 0.2715 0.2607 0.2562 0.2513 0.2461 0.1948 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01334488 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406300.28658762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94733679 PAW double counting = 61641.59528896 -60019.91273183 entropy T*S EENTRO = -0.00031152 eigenvalues EBANDS = -2538.82926330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95871846 eV energy without entropy = -417.95840693 energy(sigma->0) = -417.95861462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.6795644E-02 (-0.2285359E-04) number of electron 674.0000011 magnetization -0.0337840 augmentation part 200.2310425 magnetization -0.0108015 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.102064 electrons x Angstroem Tr[quadrupol] -14240.271638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -3.557184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45089E-02 rms(broyden)= 0.45083E-02 rms(prec ) = 0.49217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 24.3103 11.6360 2.9528 2.9528 2.3402 1.5658 1.5658 1.6355 1.6355 1.0765 1.0765 0.9920 0.8451 0.8451 0.7048 0.7048 0.7227 0.5926 0.5926 0.5543 0.5543 0.1070 0.3869 0.3719 0.3144 0.3144 0.3294 0.3057 0.3057 0.2078 0.1948 0.2691 0.2606 0.2504 0.2504 0.2447 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09489460 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406300.34774436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93905405 PAW double counting = 61642.43680580 -60020.77962486 entropy T*S EENTRO = -0.00041153 eigenvalues EBANDS = -2538.82269299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96551410 eV energy without entropy = -417.96510257 energy(sigma->0) = -417.96537692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8661 total energy-change (2. order) :-0.1182164E-02 (-0.7153764E-05) number of electron 674.0000011 magnetization -0.0137230 augmentation part 200.2309968 magnetization 0.0036115 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.105425 electrons x Angstroem Tr[quadrupol] -14240.294093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -3.359768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36637E-02 rms(broyden)= 0.36634E-02 rms(prec ) = 0.45033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6013 24.2803 11.8377 2.8848 2.8848 2.1933 2.1933 1.5564 1.5564 1.3358 1.3358 1.0699 1.0699 0.8456 0.8456 0.8404 0.7048 0.7048 0.6406 0.6406 0.5492 0.5492 0.1070 0.3889 0.3889 0.3550 0.3144 0.3144 0.3121 0.3121 0.2990 0.2078 0.1948 0.2668 0.2605 0.2521 0.2470 0.2431 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29229043 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406300.74221536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93964707 PAW double counting = 61642.23339393 -60020.57848193 entropy T*S EENTRO = -0.00039122 eigenvalues EBANDS = -2538.62514437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96669627 eV energy without entropy = -417.96630504 energy(sigma->0) = -417.96656586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7937 total energy-change (2. order) :-0.4176373E-03 (-0.3477155E-05) number of electron 674.0000011 magnetization -0.0030126 augmentation part 200.2304195 magnetization 0.0076028 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.108097 electrons x Angstroem Tr[quadrupol] -14240.322728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -3.122420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24150E-02 rms(broyden)= 0.24148E-02 rms(prec ) = 0.28496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5879 24.2680 11.9269 2.9689 2.9689 2.2236 2.2236 1.5414 1.5414 1.3983 1.3983 1.0250 1.0250 0.8814 0.8814 0.8690 0.7048 0.7048 0.7147 0.7147 0.5474 0.5474 0.5124 0.1070 0.3994 0.3710 0.3144 0.3144 0.3511 0.3099 0.3099 0.2078 0.1948 0.2857 0.2663 0.2606 0.2515 0.2473 0.2425 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52962132 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406301.35772254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94284486 PAW double counting = 61641.53219369 -60019.87065755 entropy T*S EENTRO = -0.00039732 eigenvalues EBANDS = -2538.25720154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96711390 eV energy without entropy = -417.96671658 energy(sigma->0) = -417.96698146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7239 total energy-change (2. order) :-0.5352346E-03 (-0.1799676E-05) number of electron 674.0000011 magnetization 0.0116693 augmentation part 200.2305871 magnetization 0.0180749 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.109957 electrons x Angstroem Tr[quadrupol] -14240.362893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -2.520001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20516E-02 rms(broyden)= 0.20514E-02 rms(prec ) = 0.25813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5832 24.2476 12.0008 3.0529 3.0529 2.3412 2.3412 1.5353 1.5353 1.4466 1.4466 1.3306 1.0343 1.0343 0.8211 0.8211 0.7048 0.7048 0.8046 0.6583 0.6081 0.5486 0.5486 0.1070 0.4116 0.3872 0.3668 0.3144 0.3144 0.3299 0.3069 0.3069 0.2078 0.1948 0.2771 0.2643 0.2600 0.2522 0.2463 0.2415 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13202812 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406301.71510337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94290644 PAW double counting = 61641.57212465 -60019.91568515 entropy T*S EENTRO = -0.00040388 eigenvalues EBANDS = -2538.49772115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96764914 eV energy without entropy = -417.96724526 energy(sigma->0) = -417.96751451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7307 total energy-change (2. order) :-0.5078327E-03 (-0.1916847E-05) number of electron 674.0000011 magnetization 0.0166221 augmentation part 200.2306924 magnetization 0.0174961 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.114688 electrons x Angstroem Tr[quadrupol] -14240.160500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -6.734646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32724E-02 rms(broyden)= 0.32722E-02 rms(prec ) = 0.45902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 24.2372 12.0512 3.0897 3.0897 2.5675 2.5675 1.5460 1.5460 1.5030 1.5030 1.3609 1.0627 1.0627 0.8399 0.8399 0.7048 0.7048 0.7784 0.6690 0.6690 0.5519 0.5519 0.5403 0.1070 0.3890 0.3890 0.3144 0.3144 0.3524 0.3259 0.3079 0.3079 0.2078 0.1948 0.2734 0.2637 0.2598 0.2519 0.2467 0.2411 0.1715 0.1675 0.1658 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.91735194 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406302.28267655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94368526 PAW double counting = 61641.47825245 -60019.82648853 entropy T*S EENTRO = -0.00041772 eigenvalues EBANDS = -2533.71206901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96815697 eV energy without entropy = -417.96773925 energy(sigma->0) = -417.96801773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6683 total energy-change (2. order) :-0.1897719E-03 (-0.7232107E-06) number of electron 674.0000011 magnetization 0.0129999 augmentation part 200.2304863 magnetization 0.0120254 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.118293 electrons x Angstroem Tr[quadrupol] -14240.058501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction -9.063965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29044E-02 rms(broyden)= 0.29043E-02 rms(prec ) = 0.42563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6123 24.1605 12.0621 3.8466 2.4259 2.1294 2.1294 1.5330 1.5330 1.3953 1.3953 0.9177 0.9177 0.8689 0.7171 0.7171 0.6033 0.6033 0.5486 0.5486 0.0914 0.4076 0.4076 0.3595 0.3595 0.1715 0.1675 0.1658 0.1658 0.1948 0.2085 0.3218 0.3049 0.2974 0.2774 0.2744 0.2415 0.2469 0.2526 0.2593 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.58800843 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406302.64547803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94524181 PAW double counting = 61641.08845271 -60019.43269868 entropy T*S EENTRO = -0.00040481 eigenvalues EBANDS = -2531.02567338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96834674 eV energy without entropy = -417.96794194 energy(sigma->0) = -417.96821181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6514 total energy-change (2. order) :-0.2662219E-03 (-0.5736030E-06) number of electron 674.0000011 magnetization 0.0100568 augmentation part 200.2306683 magnetization 0.0093960 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.118992 electrons x Angstroem Tr[quadrupol] -14240.026505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -9.827604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15853E-02 rms(broyden)= 0.15850E-02 rms(prec ) = 0.21131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5943 24.1567 12.0562 3.9349 2.4924 2.2064 2.2064 1.5293 1.5293 1.4303 1.4303 0.9375 0.9375 0.9168 0.7112 0.7112 0.5332 0.5332 0.6087 0.5696 0.5696 0.0730 0.3984 0.3984 0.3524 0.3524 0.1715 0.1675 0.1657 0.1659 0.1948 0.3200 0.2081 0.3054 0.2950 0.2407 0.2698 0.2698 0.2475 0.2520 0.2590 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82436452 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406302.77243452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94466369 PAW double counting = 61641.23375469 -60019.58151952 entropy T*S EENTRO = -0.00040778 eigenvalues EBANDS = -2530.13123924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96861296 eV energy without entropy = -417.96820518 energy(sigma->0) = -417.96847704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6092 total energy-change (2. order) :-0.2836291E-03 (-0.3920623E-06) number of electron 674.0000011 magnetization 0.0087032 augmentation part 200.2306065 magnetization 0.0085231 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119192 electrons x Angstroem Tr[quadrupol] -14240.014228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -10.199757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92144E-03 rms(broyden)= 0.92090E-03 rms(prec ) = 0.11358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 24.1579 12.0423 3.9651 2.5156 2.2378 2.2378 1.5230 1.5230 1.4406 1.4406 0.9506 0.9506 0.8976 0.6947 0.6947 0.6733 0.6733 0.6245 0.5497 0.5497 0.0580 0.4402 0.4083 0.3697 0.3697 0.1715 0.1675 0.1657 0.1660 0.1948 0.2082 0.3274 0.3166 0.3055 0.2889 0.2784 0.2410 0.2653 0.2597 0.2466 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45221015 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.00479476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94505264 PAW double counting = 61641.09167338 -60019.43851208 entropy T*S EENTRO = -0.00040526 eigenvalues EBANDS = -2529.52832585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96889659 eV energy without entropy = -417.96849133 energy(sigma->0) = -417.96876150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5321 total energy-change (2. order) :-0.2362588E-03 (-0.2245301E-06) number of electron 674.0000011 magnetization 0.0050603 augmentation part 200.2304413 magnetization 0.0052347 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119335 electrons x Angstroem Tr[quadrupol] -14240.016792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -10.212019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89428E-03 rms(broyden)= 0.89390E-03 rms(prec ) = 0.12365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 24.1787 12.0150 4.0679 2.5819 2.2270 2.2270 1.5304 1.5304 1.5013 1.5013 1.0557 1.0557 0.9064 0.9064 0.7732 0.7732 0.6355 0.6355 0.5717 0.5717 0.5266 0.0616 0.4094 0.4094 0.3662 0.3662 0.1715 0.1675 0.1659 0.1657 0.1948 0.2082 0.3150 0.3222 0.3053 0.2902 0.2739 0.2642 0.2593 0.2402 0.2527 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.43994793 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.20638108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94561322 PAW double counting = 61640.94380747 -60019.28928306 entropy T*S EENTRO = -0.00040472 eigenvalues EBANDS = -2529.31663781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96913285 eV energy without entropy = -417.96872813 energy(sigma->0) = -417.96899794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4733 total energy-change (2. order) :-0.2854933E-03 (-0.1541724E-06) number of electron 674.0000011 magnetization -0.0000074 augmentation part 200.2303572 magnetization 0.0009467 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.119363 electrons x Angstroem Tr[quadrupol] -14240.033619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -9.858271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55525E-03 rms(broyden)= 0.55464E-03 rms(prec ) = 0.71622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 24.1938 11.9906 4.2729 2.9713 2.1094 2.1094 2.1082 1.5140 1.5140 1.2309 1.2309 1.0950 1.0950 0.8769 0.7334 0.7334 0.6966 0.6318 0.6318 0.5488 0.5488 0.0602 0.4785 0.4020 0.3872 0.3601 0.3601 0.1715 0.1675 0.1657 0.1659 0.1948 0.2082 0.3211 0.3138 0.3051 0.2901 0.2737 0.2643 0.2593 0.2403 0.2527 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79369535 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.33579379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94581751 PAW double counting = 61640.82029365 -60019.16530564 entropy T*S EENTRO = -0.00040593 eigenvalues EBANDS = -2529.54192468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96941834 eV energy without entropy = -417.96901241 energy(sigma->0) = -417.96928303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4878 total energy-change (2. order) :-0.3934582E-03 (-0.1538035E-06) number of electron 674.0000011 magnetization -0.0004059 augmentation part 200.2303340 magnetization 0.0013671 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.119498 electrons x Angstroem Tr[quadrupol] -14240.048616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -9.512882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43579E-03 rms(broyden)= 0.43500E-03 rms(prec ) = 0.46178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 21.3245 11.7685 4.3803 2.8187 2.3150 1.9723 1.6560 1.6560 1.4543 1.2903 0.8902 0.8902 0.8181 0.7565 0.5989 0.5989 0.0487 0.5943 0.5512 0.5111 0.4400 0.3959 0.3693 0.3572 0.1948 0.1714 0.1675 0.1659 0.1657 0.3397 0.3090 0.3090 0.3048 0.2360 0.2745 0.2640 0.2588 0.2448 0.2490 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.13908320 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.43829757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94571200 PAW double counting = 61640.75048376 -60019.09610456 entropy T*S EENTRO = -0.00040455 eigenvalues EBANDS = -2529.78448927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96981180 eV energy without entropy = -417.96940725 energy(sigma->0) = -417.96967695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3977 total energy-change (2. order) :-0.3501605E-03 (-0.1125899E-06) number of electron 674.0000011 magnetization 0.0002386 augmentation part 200.2303394 magnetization 0.0016595 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.119236 electrons x Angstroem Tr[quadrupol] -14240.082866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -8.780511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61155E-03 rms(broyden)= 0.61099E-03 rms(prec ) = 0.80654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5536 21.3200 11.8034 4.4561 3.0944 2.3002 2.1711 1.6854 1.6854 1.4083 1.4083 0.9737 0.9017 0.9017 0.7586 0.6289 0.6289 0.6021 0.0525 0.5360 0.5360 0.4389 0.4103 0.3943 0.3714 0.1948 0.1714 0.1675 0.1658 0.1657 0.3373 0.3325 0.3091 0.3091 0.3053 0.2356 0.2743 0.2641 0.2581 0.2499 0.2450 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87145667 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.54148677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94562363 PAW double counting = 61640.81413965 -60019.16088959 entropy T*S EENTRO = -0.00040493 eigenvalues EBANDS = -2530.41280581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97016196 eV energy without entropy = -417.96975703 energy(sigma->0) = -417.97002699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.2324665E-03 (-0.8001996E-07) number of electron 674.0000011 magnetization 0.0010894 augmentation part 200.2303095 magnetization 0.0020416 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.119145 electrons x Angstroem Tr[quadrupol] -14240.116589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -8.062853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46676E-03 rms(broyden)= 0.46604E-03 rms(prec ) = 0.60954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 21.3162 11.8177 4.7582 3.3043 2.2775 2.2621 1.6948 1.6948 1.4689 1.4689 1.0459 0.9138 0.9138 0.7766 0.6539 0.6539 0.6204 0.0515 0.5784 0.5392 0.4965 0.4310 0.3996 0.3715 0.3715 0.1949 0.1715 0.1675 0.1657 0.1659 0.3364 0.3169 0.3063 0.3063 0.3053 0.2356 0.2744 0.2641 0.2579 0.2496 0.2449 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58911476 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.62120153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94568439 PAW double counting = 61640.84869291 -60019.19599089 entropy T*S EENTRO = -0.00040433 eigenvalues EBANDS = -2531.05049492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97039443 eV energy without entropy = -417.96999010 energy(sigma->0) = -417.97025965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3985 total energy-change (2. order) :-0.1855193E-03 (-0.8759939E-07) number of electron 674.0000011 magnetization 0.0006250 augmentation part 200.2302668 magnetization 0.0011091 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.119068 electrons x Angstroem Tr[quadrupol] -14240.150575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -7.347135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39406E-03 rms(broyden)= 0.39322E-03 rms(prec ) = 0.51362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 21.2900 11.8087 5.3531 3.4544 2.3277 2.3277 1.6711 1.6711 1.5456 1.5456 1.2842 0.9250 0.8942 0.8942 0.7410 0.6298 0.6298 0.6061 0.0509 0.5529 0.5156 0.4803 0.4239 0.3946 0.3717 0.1950 0.1715 0.1675 0.1659 0.1657 0.3475 0.3363 0.2994 0.2994 0.3058 0.3104 0.2743 0.2355 0.2642 0.2578 0.2500 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30483302 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.69383318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94577926 PAW double counting = 61640.87111566 -60019.21873020 entropy T*S EENTRO = -0.00040567 eigenvalues EBANDS = -2531.69354403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97057995 eV energy without entropy = -417.97017428 energy(sigma->0) = -417.97044473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3467 total energy-change (2. order) :-0.1381776E-03 (-0.4914725E-07) number of electron 674.0000011 magnetization -0.0003109 augmentation part 200.2302484 magnetization 0.0001125 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.118915 electrons x Angstroem Tr[quadrupol] -14240.184332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -6.628080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30383E-03 rms(broyden)= 0.30274E-03 rms(prec ) = 0.39140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 21.4084 11.7845 6.1266 3.6852 2.4247 2.3168 1.8851 1.6819 1.6819 1.3734 1.3734 0.9265 0.9265 0.8975 0.7637 0.6659 0.6659 0.0492 0.6222 0.5907 0.5386 0.4978 0.4314 0.3985 0.1947 0.1715 0.1675 0.1657 0.1659 0.3742 0.3709 0.3473 0.3361 0.3098 0.3098 0.3036 0.2349 0.2781 0.2729 0.2637 0.2578 0.2501 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02388923 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.72497667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94575218 PAW double counting = 61640.87088036 -60019.21858993 entropy T*S EENTRO = -0.00040660 eigenvalues EBANDS = -2532.38147189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97071813 eV energy without entropy = -417.97031153 energy(sigma->0) = -417.97058259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3484 total energy-change (2. order) :-0.9131676E-04 (-0.5305457E-07) number of electron 674.0000011 magnetization -0.0015747 augmentation part 200.2302408 magnetization -0.0010627 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.118788 electrons x Angstroem Tr[quadrupol] -14240.218475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -5.912168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21935E-03 rms(broyden)= 0.21783E-03 rms(prec ) = 0.27550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 12.0264 6.6470 6.6470 3.5219 2.3496 2.3496 1.7406 1.3695 1.3695 0.9740 0.9740 1.0204 0.8479 0.8479 0.7810 0.6363 0.5859 0.5859 0.0541 0.4981 0.4981 0.4187 0.3814 0.1714 0.1674 0.1656 0.1659 0.3458 0.3458 0.3475 0.3117 0.3117 0.2980 0.2798 0.2727 0.2633 0.2388 0.2510 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73980212 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.73284698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94568529 PAW double counting = 61640.85314618 -60019.20075068 entropy T*S EENTRO = -0.00040716 eigenvalues EBANDS = -2533.08964343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97080944 eV energy without entropy = -417.97040229 energy(sigma->0) = -417.97067372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.6623709E-04 (-0.4256667E-07) number of electron 674.0000011 magnetization -0.0013687 augmentation part 200.2302490 magnetization -0.0006526 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.118719 electrons x Angstroem Tr[quadrupol] -14240.234805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -5.554510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14164E-03 rms(broyden)= 0.13927E-03 rms(prec ) = 0.15416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 12.0684 7.1577 7.1577 3.6560 2.4754 2.2920 1.7696 1.4702 1.3332 1.1438 1.1438 0.9736 0.9736 0.7776 0.7661 0.7661 0.6094 0.5555 0.5555 0.0598 0.4945 0.4486 0.4151 0.3804 0.1714 0.1674 0.1657 0.1659 0.3491 0.3380 0.3380 0.3104 0.2960 0.2960 0.2745 0.2632 0.2390 0.2576 0.2505 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09746111 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.72090582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94555723 PAW double counting = 61640.83241897 -60019.17980331 entropy T*S EENTRO = -0.00040726 eigenvalues EBANDS = -2533.45940180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97087568 eV energy without entropy = -417.97046842 energy(sigma->0) = -417.97073993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3788806E-04 (-0.3449475E-07) number of electron 674.0000011 magnetization -0.0006525 augmentation part 200.2302465 magnetization -0.0001220 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.118697 electrons x Angstroem Tr[quadrupol] -14240.269521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -4.845178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88840E-04 rms(broyden)= 0.85022E-04 rms(prec ) = 0.94956E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 12.1329 7.4927 7.4927 3.6210 2.5668 2.2674 1.8767 1.6436 1.2141 1.2141 1.2459 0.9703 0.9703 0.7972 0.7972 0.7799 0.0659 0.6179 0.5478 0.5478 0.5250 0.5250 0.4135 0.3851 0.1714 0.1674 0.1657 0.1659 0.3518 0.3518 0.3377 0.3377 0.3094 0.2986 0.2865 0.2741 0.2632 0.2391 0.2457 0.2457 0.2516 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80679340 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.71732147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94551310 PAW double counting = 61640.82515911 -60019.17237498 entropy T*S EENTRO = -0.00040738 eigenvalues EBANDS = -2534.17248054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97091357 eV energy without entropy = -417.97050618 energy(sigma->0) = -417.97077777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.1285536E-04 (-0.1944084E-07) number of electron 674.0000011 magnetization -0.0003674 augmentation part 200.2302401 magnetization -0.0000915 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.118698 electrons x Angstroem Tr[quadrupol] -14240.304973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -4.136938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55056E-04 rms(broyden)= 0.48666E-04 rms(prec ) = 0.55502E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 12.2122 8.8910 6.7256 3.5777 2.6182 2.2677 2.1270 1.6058 1.5126 1.1100 1.1100 0.9656 0.9656 0.8478 0.8478 0.7792 0.6578 0.6286 0.5663 0.5663 0.0720 0.4995 0.4160 0.4160 0.1714 0.1674 0.1656 0.1659 0.3790 0.3623 0.3442 0.3304 0.3304 0.3104 0.3000 0.2848 0.2739 0.2632 0.2510 0.2404 0.2404 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51503348 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.71832281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94551883 PAW double counting = 61640.82354979 -60019.17066261 entropy T*S EENTRO = -0.00040732 eigenvalues EBANDS = -2534.87984097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97092642 eV energy without entropy = -417.97051910 energy(sigma->0) = -417.97079065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.8994495E-05 (-0.1696826E-07) number of electron 674.0000011 magnetization -0.0003674 augmentation part 200.2302401 magnetization -0.0000915 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.118692 electrons x Angstroem Tr[quadrupol] -14240.340443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -3.428435 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22353604 Ewald energy TEWEN = 356392.56357188 -Hartree energ DENC = -406303.70905073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94548428 PAW double counting = 61640.82889207 -60019.17596077 entropy T*S EENTRO = -0.00040740 eigenvalues EBANDS = -2535.59763412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97093542 eV energy without entropy = -417.97052802 energy(sigma->0) = -417.97079962 -------------------------------------------------------------------------------------------------------- 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 -73.8368 2 -73.8395 3 -73.8491 4 -73.8552 5 -73.8221 6 -73.8216 7 -73.8294 8 -73.8264 9 -73.8626 10 -73.8350 11 -73.8539 12 -73.8333 13 -73.8470 14 -73.8523 15 -73.8543 16 -73.8345 17 -74.3657 18 -74.3673 19 -74.3494 20 -74.3377 21 -74.3699 22 -74.3640 23 -74.3489 24 -74.3649 25 -74.3357 26 -74.3614 27 -74.3589 28 -74.3664 29 -74.3734 30 -74.3744 31 -74.3687 32 -74.3358 33 -74.3637 34 -74.3539 35 -74.3636 36 -74.3649 37 -74.3647 38 -74.3543 39 -74.3583 40 -74.3676 41 -74.3374 42 -74.3513 43 -74.3476 44 -74.3362 45 -74.3291 46 -74.3549 47 -74.3760 48 -74.3561 49 -73.8417 50 -73.8602 51 -73.8635 52 -73.8727 53 -74.2092 54 -73.8185 55 -73.8515 56 -73.8674 57 -73.8737 58 -73.8487 59 -73.8539 60 -73.8413 61 -73.8703 62 -73.8383 63 -73.8169 64 -73.8667 65 -40.0998 66 -39.7840 67 -39.5051 68 -40.7237 69 -76.8975 70 -77.1567 71 -76.9500 72 -76.0162 73 -95.0819 E-fermi : -0.1966 XC(G=0): -5.1123 alpha+bet : -5.3889 Fermi energy: -0.1965579287 spin component 1 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1.00000 253 -1.8126 1.00000 254 -1.8109 1.00000 255 -1.7850 1.00000 256 -1.7713 1.00000 257 -1.7636 1.00000 258 -1.7499 1.00000 259 -1.7480 1.00000 260 -1.7413 1.00000 261 -1.7385 1.00000 262 -1.7360 1.00000 263 -1.7184 1.00000 264 -1.7103 1.00000 265 -1.7079 1.00000 266 -1.7044 1.00000 267 -1.6991 1.00000 268 -1.6956 1.00000 269 -1.5492 1.00000 270 -1.5467 1.00000 271 -1.5444 1.00000 272 -1.5259 1.00000 273 -1.5126 1.00000 274 -1.5093 1.00000 275 -1.4909 1.00000 276 -1.4782 1.00000 277 -1.4750 1.00000 278 -1.4638 1.00000 279 -1.4479 1.00000 280 -1.4392 1.00000 281 -1.4223 1.00000 282 -1.4170 1.00000 283 -1.4155 1.00000 284 -1.4060 1.00000 285 -1.4001 1.00000 286 -1.3821 1.00000 287 -1.3662 1.00000 288 -1.2703 1.00000 289 -1.2658 1.00000 290 -1.2539 1.00000 291 -1.2508 1.00000 292 -1.2418 1.00000 293 -1.2360 1.00000 294 -1.2312 1.00000 295 -1.1490 1.00000 296 -1.1481 1.00000 297 -1.1349 1.00000 298 -0.9840 1.00000 299 -0.9437 1.00000 300 -0.9286 1.00000 301 -0.7613 1.00000 302 -0.7519 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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) -37.79782 E6 (eV) : -19.9957 E8 (eV) : -17.8021 % 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 391832.62291391655.91848************ -255.05066 -160.84622 118.74760 Hartree402147.31940401981.00471************ -212.29079 -138.27310 84.52180 E(xc) -2991.28004 -2991.21198 -3009.51346 -0.14276 -0.14005 0.11370 Local ************************812765.21313 464.87325 304.22529 -197.12293 n-local 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-.182E+02 -.348E-04 -.385E-04 -.297E-05 ----------------------------------------------------------------------------------------------- -.339E+02 -.102E+02 0.245E+02 0.568E-13 0.206E-12 -.136E-11 0.339E+02 0.102E+02 -.244E+02 0.568E-04 -.432E-03 -.668E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96307 6.34861 0.04186 0.001814 0.003191 -0.000168 9.57909 8.75145 0.04027 0.003454 0.000133 0.006506 8.19326 6.35133 0.06066 0.003750 -0.000679 0.006539 6.80736 8.74938 0.06164 0.003483 0.004488 0.002623 12.34759 3.94833 0.03634 0.001355 0.001064 -0.005736 10.96498 1.54882 0.04315 -0.001317 0.002811 -0.002699 9.58000 3.94962 0.04746 0.001877 -0.000772 0.000166 2.64882 1.54909 0.03119 -0.000284 0.001332 0.000588 15.12396 8.75028 0.06280 -0.003494 0.001608 0.001155 13.73588 6.35170 0.04747 0.000217 -0.002334 0.002877 12.34912 8.75069 0.04828 -0.000039 0.000237 -0.000420 5.42317 6.35136 0.06162 -0.001218 0.001134 0.003029 8.19423 1.54899 0.04578 0.002229 0.000780 0.003210 6.81006 3.95012 0.05737 -0.000974 0.000700 -0.004557 5.42146 1.54777 0.04689 0.001057 0.003443 -0.007552 4.03593 3.94856 0.04328 -0.001955 0.003467 -0.008703 12.34837 7.14500 2.33868 -0.001067 -0.005116 0.005389 10.95951 4.74177 2.34210 0.006477 -0.005132 -0.006095 9.57681 7.14976 2.34365 -0.001175 -0.005147 0.005786 13.73371 4.74441 2.32856 -0.001204 -0.009332 0.000691 10.96258 9.54452 2.34413 0.002020 0.004028 -0.004687 4.03294 2.34236 2.33194 0.000070 0.003374 -0.004751 8.19435 9.54512 2.33831 -0.004553 0.001238 0.001733 12.34402 2.33657 2.33132 0.006721 0.006253 0.003026 8.18819 4.74859 2.35683 -0.009169 -0.007438 0.003097 6.80095 7.14174 2.37379 -0.001719 -0.008600 -0.006306 5.41933 4.74472 2.35085 -0.006501 -0.011106 0.003167 15.12411 7.14189 2.36197 -0.004793 -0.008086 -0.002870 9.57880 2.33957 2.34296 -0.008174 0.001013 0.006552 13.73318 9.54286 2.34710 -0.002034 -0.005656 0.004033 6.80686 2.34237 2.34349 -0.011059 0.000631 0.002121 16.50778 9.53173 2.36081 -0.005588 -0.001972 0.000058 5.42136 3.12790 4.59444 -0.005080 -0.001610 0.016201 4.02628 5.52884 4.60082 0.010646 0.004913 0.037853 2.62716 3.12915 4.57492 0.013862 -0.000736 0.017761 12.33728 5.52995 4.58725 0.005407 -0.006293 0.007536 6.81059 0.73988 4.60282 -0.007799 -0.012655 0.010597 10.96057 7.93505 4.59985 -0.008701 -0.009577 0.011748 4.02877 0.73720 4.59646 -0.006942 -0.012720 0.001637 13.73068 7.94153 4.60384 -0.001850 -0.013202 0.011968 9.57205 5.53300 4.60853 -0.009091 -0.010212 0.004490 8.20004 3.13718 4.60536 -0.023897 -0.004932 0.011584 6.79462 5.53276 4.63410 -0.012978 0.011108 0.050155 10.95365 3.13236 4.60942 0.002586 -0.009002 -0.000024 8.19049 7.93922 4.61054 -0.006630 -0.017501 0.021443 1.25333 0.72888 4.60120 -0.008818 -0.000112 0.002909 5.41663 7.91487 4.65744 -0.001228 -0.020309 0.020807 9.58031 0.73389 4.60486 -0.007826 -0.011527 0.010104 6.81086 3.89021 6.90384 -0.016347 0.020820 -0.014306 5.41391 1.51201 6.90244 -0.007243 0.000262 -0.033163 4.00401 3.88428 6.85046 0.019268 0.020758 0.011308 8.19092 1.52249 6.91779 -0.020491 -0.013553 -0.011837 5.40711 6.29973 6.95078 -0.017492 0.010443 0.044630 15.10385 8.74026 6.91195 0.000797 -0.016179 -0.027482 13.69618 6.32668 6.86746 0.016571 -0.017802 -0.000521 12.33826 8.73092 6.90324 -0.005323 -0.015365 -0.018769 2.63445 1.51575 6.89855 0.004491 0.004974 -0.025110 12.33179 3.92274 6.90246 0.006038 -0.012423 -0.035956 10.95664 1.52752 6.91413 -0.007043 -0.017029 -0.016036 9.57286 3.92383 6.94104 -0.011884 -0.014101 -0.036867 9.57013 8.72420 6.90493 -0.008621 -0.012549 -0.018445 8.20097 6.32255 6.91743 -0.015331 -0.025881 0.020809 6.80857 8.73393 6.91999 -0.007406 -0.018332 -0.023220 10.94982 6.32675 6.90803 0.005633 -0.016270 -0.026519 8.75975 3.17691 9.23387 0.032232 -0.081146 0.012728 8.32413 5.66775 9.05634 -0.006511 0.059635 0.223956 5.60462 5.17288 9.47870 -0.029851 0.126741 -0.041215 5.38307 6.73366 9.60247 0.041007 0.186293 0.033318 8.33715 5.72793 10.07990 0.047122 0.026362 -0.182610 5.07255 5.95591 9.10572 0.062472 -0.014910 0.158552 8.83576 3.25883 10.23320 -0.188822 0.059866 -0.210405 6.46658 4.10513 10.32190 -0.173778 -0.176539 -0.324425 7.83174 4.38477 10.81674 0.380644 0.080734 0.297013 ----------------------------------------------------------------------------------- total drift: 0.000085 -0.000438 -0.002531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7687505376 eV energy without entropy= -455.7683431369 energy(sigma->0) = -455.76861474 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.202 7.791 5 0.374 0.213 7.205 7.792 6 0.375 0.213 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.213 7.204 7.791 9 0.376 0.215 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 7.202 7.791 16 0.374 0.213 7.204 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 0.364 0.273 7.200 7.837 21 0.365 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 0.271 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 7.835 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 7.837 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 7.761 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 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.221 7.216 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.122 0.619 0.327 2.067 66 1.107 0.623 0.311 2.041 67 1.112 0.707 0.330 2.149 68 1.175 0.623 0.352 2.151 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.631 0.000 0.783 73 0.517 0.674 0.102 1.292 -------------------------------------------------- tot 29.31 21.39 462.25 512.95 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): 5413.282 User time (sec): 4124.468 System time (sec): 1288.814 Elapsed time (sec): 5425.594 Maximum memory used (kb): 218876. Average memory used (kb): N/A Minor page faults: 247192 Major page faults: 0 Voluntary context switches: 3461