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 19:29:50 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 2 2.77 10 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.408 0.912 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 0.662 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 2.81 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 4 2.77 5 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 0.662 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 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.080- 36 2.77 38 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 28 2.78 18 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 2.77 17 2.78 19 2.78 44 2.78 7 2.79 5 2.81 1 2.81 19 0.492 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 17 2.77 28 2.77 27 2.77 34 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 30 2.77 37 2.77 22 2.77 17 2.77 31 2.77 38 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 20 2.77 27 2.77 31 2.77 24 2.78 39 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 32 2.77 46 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 2.77 22 2.78 20 2.78 46 2.78 44 2.79 6 2.79 8 2.80 5 2.81 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 2.78 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 44 2.77 42 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 27 2.77 22 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 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 2.78 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 55 2.77 38 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 21 2.77 42 2.77 31 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 36 2.77 21 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 46 2.78 38 2.78 22 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 55 2.78 34 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 45 2.77 38 2.77 43 2.78 19 2.78 64 2.79 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 60 2.82 52 2.82 43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78 25 2.78 62 2.79 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 2.79 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 2.80 32 2.81 48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 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 42 2.79 53 2.79 43 2.80 33 2.80 62 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 2.78 53 2.79 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 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 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 2.55 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 2.80 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 2.79 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 2.79 38 2.81 36 2.82 65 0.624 0.331 0.318- 71 1.00 60 2.55 66 0.455 0.590 0.312- 69 1.03 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78 68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.70 69 0.453 0.597 0.347- 66 1.03 70 0.147 0.620 0.313- 68 0.98 67 1.02 71 0.626 0.340 0.352- 65 1.00 72 0.369 0.427 0.356- 73 0.478 0.457 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658272080 0.661262870 0.001405080 0.408328130 0.911510110 0.001353310 0.408313030 0.661545740 0.002075370 0.158434310 0.911303220 0.002108240 0.908144370 0.411268970 0.001203680 0.908399760 0.161349620 0.001452070 0.658460960 0.411399150 0.001605200 0.158298740 0.161377330 0.001028420 0.908499330 0.911389880 0.002149450 0.908216930 0.661574880 0.001601450 0.658202930 0.911431610 0.001627870 0.158449310 0.661554190 0.002109840 0.658487820 0.161369150 0.001548200 0.408595850 0.411452790 0.001943280 0.408449430 0.161249170 0.001570360 0.158445810 0.411301850 0.001437490 0.741761270 0.744164810 0.080479800 0.741663940 0.493856270 0.080591030 0.491536960 0.744667640 0.080658050 0.991719000 0.494118800 0.080111120 0.491810730 0.994107230 0.080660610 0.241823630 0.243989800 0.080224060 0.242092270 0.994156520 0.080468990 0.991772760 0.243379010 0.080220440 0.491317340 0.494563830 0.081112510 0.241585790 0.743810390 0.081696430 0.241788370 0.494129690 0.080891450 0.992275560 0.743828360 0.081288420 0.742187050 0.243675720 0.080637250 0.741800270 0.993892870 0.080781800 0.492012050 0.243982150 0.080646320 0.992636420 0.992726360 0.081259770 0.326159930 0.325738510 0.158125910 0.075319070 0.575836900 0.158373210 0.074067480 0.325883390 0.157455560 0.824871270 0.575938800 0.157884500 0.575824760 0.077040220 0.158437480 0.575432770 0.826437220 0.158332640 0.325046600 0.076764250 0.158202340 0.824976380 0.827094270 0.158473580 0.575285070 0.576255090 0.158626450 0.576287420 0.326712540 0.158523320 0.324740880 0.576259150 0.159542410 0.824947630 0.326200540 0.158652810 0.325380000 0.826846110 0.158717890 0.075122890 0.075912310 0.158378870 0.076485520 0.824264830 0.160344340 0.825965870 0.076390700 0.158521920 0.411713800 0.405206630 0.237575480 0.409612730 0.157469290 0.237532890 0.158933560 0.404609150 0.235740580 0.659555960 0.158524180 0.238097620 0.159686570 0.656141320 0.239277860 0.907276530 0.910215250 0.237894040 0.906029780 0.658866350 0.236338020 0.658273850 0.909287020 0.237582900 0.158725830 0.157869810 0.237404420 0.908075420 0.408530690 0.237526120 0.908765790 0.159043210 0.237972770 0.659133810 0.408643910 0.238871250 0.408929720 0.908605520 0.237643040 0.410480850 0.658447730 0.238065830 0.159343490 0.909573470 0.238176050 0.658244130 0.658909610 0.237739370 0.624301740 0.330567050 0.317880590 0.455292020 0.590118090 0.311581510 0.236013080 0.538568360 0.326420700 0.133899540 0.701659710 0.330845030 0.453272940 0.597096700 0.346958040 0.147293700 0.619638910 0.313497110 0.626249690 0.339530780 0.352234120 0.369401920 0.427237080 0.355554770 0.477962010 0.456994810 0.372830640 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) 0.65827208 0.66126287 0.00140508 0.40832813 0.91151011 0.00135331 0.40831303 0.66154574 0.00207537 0.15843431 0.91130322 0.00210824 0.90814437 0.41126897 0.00120368 0.90839976 0.16134962 0.00145207 0.65846096 0.41139915 0.00160520 0.15829874 0.16137733 0.00102842 0.90849933 0.91138988 0.00214945 0.90821693 0.66157488 0.00160145 0.65820293 0.91143161 0.00162787 0.15844931 0.66155419 0.00210984 0.65848782 0.16136915 0.00154820 0.40859585 0.41145279 0.00194328 0.40844943 0.16124917 0.00157036 0.15844581 0.41130185 0.00143749 0.74176127 0.74416481 0.08047980 0.74166394 0.49385627 0.08059103 0.49153696 0.74466764 0.08065805 0.99171900 0.49411880 0.08011112 0.49181073 0.99410723 0.08066061 0.24182363 0.24398980 0.08022406 0.24209227 0.99415652 0.08046899 0.99177276 0.24337901 0.08022044 0.49131734 0.49456383 0.08111251 0.24158579 0.74381039 0.08169643 0.24178837 0.49412969 0.08089145 0.99227556 0.74382836 0.08128842 0.74218705 0.24367572 0.08063725 0.74180027 0.99389287 0.08078180 0.49201205 0.24398215 0.08064632 0.99263642 0.99272636 0.08125977 0.32615993 0.32573851 0.15812591 0.07531907 0.57583690 0.15837321 0.07406748 0.32588339 0.15745556 0.82487127 0.57593880 0.15788450 0.57582476 0.07704022 0.15843748 0.57543277 0.82643722 0.15833264 0.32504660 0.07676425 0.15820234 0.82497638 0.82709427 0.15847358 0.57528507 0.57625509 0.15862645 0.57628742 0.32671254 0.15852332 0.32474088 0.57625915 0.15954241 0.82494763 0.32620054 0.15865281 0.32538000 0.82684611 0.15871789 0.07512289 0.07591231 0.15837887 0.07648552 0.82426483 0.16034434 0.82596587 0.07639070 0.15852192 0.41171380 0.40520663 0.23757548 0.40961273 0.15746929 0.23753289 0.15893356 0.40460915 0.23574058 0.65955596 0.15852418 0.23809762 0.15968657 0.65614132 0.23927786 0.90727653 0.91021525 0.23789404 0.90602978 0.65886635 0.23633802 0.65827385 0.90928702 0.23758290 0.15872583 0.15786981 0.23740442 0.90807542 0.40853069 0.23752612 0.90876579 0.15904321 0.23797277 0.65913381 0.40864391 0.23887125 0.40892972 0.90860552 0.23764304 0.41048085 0.65844773 0.23806583 0.15934349 0.90957347 0.23817605 0.65824413 0.65890961 0.23773937 0.62430174 0.33056705 0.31788059 0.45529202 0.59011809 0.31158151 0.23601308 0.53856836 0.32642070 0.13389954 0.70165971 0.33084503 0.45327294 0.59709670 0.34695804 0.14729370 0.61963891 0.31349711 0.62624969 0.33953078 0.35223412 0.36940192 0.42723708 0.35555477 0.47796201 0.45699481 0.37283064 position of ions in cartesian coordinates (Angst): 10.96387239 6.34913922 0.04082096 9.58000195 8.75189709 0.03931692 8.19416989 6.35185521 0.06029451 6.80830768 8.74991063 0.06124946 12.34835273 3.94881380 0.03496981 10.96576914 1.54920418 0.04218614 9.58085979 3.95006373 0.04663493 2.64962898 1.54947024 0.02987808 15.12468271 8.75074270 0.06244671 13.73671515 6.35213499 0.04652599 12.34990329 8.75114337 0.04729355 5.42400306 6.35193634 0.06129594 8.19512913 1.54939169 0.04497895 6.81092806 3.95057875 0.05645697 5.42231381 1.54823970 0.04562275 4.03670327 3.94912950 0.04176255 12.34907120 7.14512518 2.33813241 10.96041958 4.74177873 2.34136391 9.57764712 7.14995312 2.34331100 13.73420994 4.74429942 2.32742137 10.96343794 9.54495631 2.34338538 4.03361893 2.34267684 2.33070255 8.19510799 9.54542957 2.33781835 12.34484283 2.33681231 2.33059738 8.18877460 4.74857239 2.35651416 6.80171179 7.14172220 2.37347845 5.41986564 4.74440398 2.35009184 15.12463258 7.14189474 2.36162477 9.57935622 2.33966119 2.34270671 13.73385827 9.54289812 2.34690624 6.80739011 2.34260338 2.34297022 16.50838668 9.53169783 2.36079242 5.42181669 3.12759001 4.59393929 4.02717715 5.52891870 4.60112395 2.62769645 3.12898108 4.57446400 12.33795108 5.52989709 4.58692574 6.81117909 0.73970444 4.60299115 10.96107691 7.93506668 4.59994529 4.02929729 0.73705471 4.59615976 13.73138387 7.94137537 4.60403994 9.57256759 5.53293396 4.60848118 8.20035423 3.13694220 4.60548501 6.79483213 5.53297295 4.63509203 10.95438646 3.13202621 4.60924700 8.19103392 7.93899265 4.61113773 1.25369584 0.72887477 4.60128838 5.41725693 7.91420840 4.65839003 9.58086757 0.73346805 4.60544433 6.81087119 3.89060603 6.90214103 5.41425762 1.51194705 6.90090369 4.00501026 3.88486930 6.84883275 8.19120054 1.52207561 6.91731045 5.40771447 6.29996447 6.95159928 15.10461415 8.73946445 6.91139596 13.69745185 6.32612895 6.86618983 12.33880115 8.73055201 6.90235660 2.63492033 1.51579266 6.89717132 12.33240878 3.92252211 6.90070700 10.95704181 1.52705910 6.91368326 9.57304608 3.92360919 6.93978627 9.57057027 8.72400856 6.90410381 8.20103063 6.32210955 6.91638688 6.80879888 8.73330237 6.91958904 10.95051734 6.32654431 6.90690243 8.75405140 3.17395141 9.23519827 8.31906567 5.66604006 9.05219480 5.60217907 5.17108347 9.48330908 5.37414515 6.73701093 9.61184654 8.33536590 5.73304543 10.07996837 5.06796675 5.94948527 9.10784760 8.82533810 3.26001699 10.23325122 6.46388835 4.10213218 10.32972412 7.83244348 4.38785210 10.83162983 -------------------------------------------------------------------------------------------------------- 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) : 0.4230744E+04 (-0.2539243E+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] -14239.993518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006201 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858433 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406817.68269001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13129746 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00151270 eigenvalues EBANDS = 2477.79480520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.74350551 eV energy without entropy = 4230.74501822 energy(sigma->0) = 4230.74400975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335421E+04 (-0.3931078E+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] -14239.993518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006201 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858433 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406817.68269001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13129746 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242273 eigenvalues EBANDS = -1857.62533704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.67754676 eV energy without entropy = -104.67512402 energy(sigma->0) = -104.67673918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3221865E+03 (-0.3016451E+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] -14239.993518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006201 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858433 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406817.68269001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13129746 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00829570 eigenvalues EBANDS = -2179.82254366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86403495 eV energy without entropy = -426.87233064 energy(sigma->0) = -426.86680018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8489951E+01 (-0.8382968E+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] -14239.993518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006201 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858433 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406817.68269001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13129746 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01163182 eigenvalues EBANDS = -2188.31583087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.35398603 eV energy without entropy = -435.36561785 energy(sigma->0) = -435.35786330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3003035E+00 (-0.2992094E+00) number of electron 674.0000010 magnetization 69.7825403 augmentation part 188.6756543 magnetization 54.6272926 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14239.993518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99209E+01 rms(broyden)= 0.99205E+01 rms(prec ) = 0.99876E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858433 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406817.68269001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13129746 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01188759 eigenvalues EBANDS = -2188.61639016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.65428955 eV energy without entropy = -435.66617714 energy(sigma->0) = -435.65825208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5681402E+02 (-0.1142831E+02) number of electron 674.0000011 magnetization 66.4031577 augmentation part 198.5225686 magnetization 48.1049654 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.043439 electrons x Angstroem Tr[quadrupol] -14230.998165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 0.348018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67286E+01 rms(broyden)= 0.67285E+01 rms(prec ) = 0.69107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00034555 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406090.31765009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.57043276 PAW double counting = 52063.14679340 -50354.31535836 entropy T*S EENTRO = 0.00436308 eigenvalues EBANDS = -2776.92028878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.84026490 eV energy without entropy = -378.84462798 energy(sigma->0) = -378.84171926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9887 total energy-change (2. order) :-0.1153069E+03 (-0.1561892E+02) number of electron 674.0000010 magnetization 63.2771185 augmentation part 194.5965524 magnetization 52.7916418 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.548466 electrons x Angstroem Tr[quadrupol] -14255.106233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008800 eV added-field ion interaction -12.576189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89263E+01 rms(broyden)= 0.89261E+01 rms(prec ) = 0.99344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 1.4211 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.06739370 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406912.33503183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73752842 PAW double counting = 57262.45186542 -55600.03662138 entropy T*S EENTRO = -0.00421839 eigenvalues EBANDS = -1997.01914944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.14713598 eV energy without entropy = -494.14291758 energy(sigma->0) = -494.14572985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9795 total energy-change (2. order) : 0.1102819E+03 (-0.5725692E+01) number of electron 674.0000011 magnetization 61.2850678 augmentation part 201.5417578 magnetization 46.3688846 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.250348 electrons x Angstroem Tr[quadrupol] -14242.662086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001834 eV added-field ion interaction 4.993467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32385E+01 rms(broyden)= 0.32382E+01 rms(prec ) = 0.38231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 1.9054 0.6194 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64401647 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406312.65608260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.02113587 PAW double counting = 60454.69701716 -58826.99190210 entropy T*S EENTRO = 0.00658939 eigenvalues EBANDS = -2474.57710670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.86523498 eV energy without entropy = -383.87182438 energy(sigma->0) = -383.86743145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) :-0.1364632E+03 (-0.4870653E+01) number of electron 674.0000011 magnetization 59.4727195 augmentation part 196.6661365 magnetization 46.8216544 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.375614 electrons x Angstroem Tr[quadrupol] -14237.499348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.333356 eV added-field ion interaction -37.115678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89837E+01 rms(broyden)= 0.89835E+01 rms(prec ) = 0.12443E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 2.1572 0.7289 0.3154 0.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.20334865 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406256.31286823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.77521446 PAW double counting = 61303.37270638 -59679.50933206 entropy T*S EENTRO = -0.01186287 eigenvalues EBANDS = -2619.83669706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.32839319 eV energy without entropy = -520.31653032 energy(sigma->0) = -520.32443890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) : 0.1348547E+03 (-0.3143740E+01) number of electron 674.0000011 magnetization 58.1813576 augmentation part 201.3997121 magnetization 40.6170523 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.606607 electrons x Angstroem Tr[quadrupol] -14244.154862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010765 eV added-field ion interaction 12.099449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34430E+01 rms(broyden)= 0.34426E+01 rms(prec ) = 0.38618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 2.2187 0.7580 0.3818 0.2796 0.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.74106738 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406369.89940576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.11975195 PAW double counting = 62088.60178559 -60471.94892444 entropy T*S EENTRO = 0.00930258 eigenvalues EBANDS = -2418.08840217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47372733 eV energy without entropy = -385.48302991 energy(sigma->0) = -385.47682819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) : 0.9678611E+01 (-0.6419802E+00) number of electron 674.0000011 magnetization 57.4036633 augmentation part 201.2779609 magnetization 40.6503312 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.105366 electrons x Angstroem Tr[quadrupol] -14243.491878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -2.416023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17685E+01 rms(broyden)= 0.17684E+01 rms(prec ) = 0.19793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 2.0058 0.7319 0.7319 0.3210 0.3210 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23603514 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406378.46767242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.30314253 PAW double counting = 62314.77142202 -60699.08856321 entropy T*S EENTRO = 0.00197293 eigenvalues EBANDS = -2382.54255105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79511652 eV energy without entropy = -375.79708945 energy(sigma->0) = -375.79577416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) :-0.4102782E+01 (-0.5105300E+00) number of electron 674.0000011 magnetization 56.1167404 augmentation part 200.9508805 magnetization 39.7282542 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.221626 electrons x Angstroem Tr[quadrupol] -14242.428248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -4.420573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13657E+01 rms(broyden)= 0.13656E+01 rms(prec ) = 0.14634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 1.9977 0.7802 0.7802 0.5431 0.3113 0.3113 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23037311 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406367.18679847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38447433 PAW double counting = 61830.48069126 -60207.96108709 entropy T*S EENTRO = -0.00602280 eigenvalues EBANDS = -2399.83062619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89789832 eV energy without entropy = -379.89187552 energy(sigma->0) = -379.89589072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.2781517E+01 (-0.1694709E+00) number of electron 674.0000011 magnetization 54.0839306 augmentation part 200.7695587 magnetization 38.3765364 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.132672 electrons x Angstroem Tr[quadrupol] -14243.166727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction -2.646298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E+01 rms(broyden)= 0.13244E+01 rms(prec ) = 0.14013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 2.0978 1.0165 0.6785 0.6785 0.3415 0.3415 0.1059 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00557033 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406394.37095432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.16834301 PAW double counting = 61852.64032345 -60229.62721486 entropy T*S EENTRO = -0.00658234 eigenvalues EBANDS = -2375.47999772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67941492 eV energy without entropy = -382.67283258 energy(sigma->0) = -382.67722080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10068 total energy-change (2. order) :-0.6353129E+00 (-0.5599938E-01) number of electron 674.0000011 magnetization 52.0368330 augmentation part 200.5736088 magnetization 36.1054339 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.104195 electrons x Angstroem Tr[quadrupol] -14244.687732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -0.834774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97268E+00 rms(broyden)= 0.97266E+00 rms(prec ) = 0.10100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6905 2.1578 1.0887 0.7129 0.7129 0.5627 0.1059 0.3130 0.3130 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81729146 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406440.98992293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18411894 PAW double counting = 62042.90388343 -60421.58093799 entropy T*S EENTRO = -0.00991739 eigenvalues EBANDS = -2328.63034092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31472784 eV energy without entropy = -383.30481045 energy(sigma->0) = -383.31142205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.2607664E+01 (-0.5263051E-01) number of electron 674.0000011 magnetization 48.4509003 augmentation part 200.4925620 magnetization 32.7242676 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.112969 electrons x Angstroem Tr[quadrupol] -14245.636740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 0.106107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88011E+00 rms(broyden)= 0.88009E+00 rms(prec ) = 0.91204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 2.1645 1.0744 1.0744 0.6701 0.6701 0.1059 0.3180 0.3180 0.3296 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75811679 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406471.76070704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25083703 PAW double counting = 62091.56377920 -60471.04825609 entropy T*S EENTRO = -0.00474582 eigenvalues EBANDS = -2298.67251296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.92239136 eV energy without entropy = -385.91764554 energy(sigma->0) = -385.92080942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.4758312E+01 (-0.1174666E+00) number of electron 674.0000011 magnetization 44.0566937 augmentation part 200.3812675 magnetization 29.1898895 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.132662 electrons x Angstroem Tr[quadrupol] -14246.745391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction 0.916233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80909E+00 rms(broyden)= 0.80907E+00 rms(prec ) = 0.86124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 1.9921 1.9921 1.1883 0.5974 0.5974 0.6219 0.1059 0.3229 0.3229 0.2677 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56810128 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406507.34730775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.47316448 PAW double counting = 61990.68992197 -60369.83792965 entropy T*S EENTRO = -0.00519546 eigenvalues EBANDS = -2266.21255544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.68070303 eV energy without entropy = -390.67550757 energy(sigma->0) = -390.67897121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11931 total energy-change (2. order) :-0.5409205E+01 (-0.1901469E+00) number of electron 674.0000011 magnetization 37.6975144 augmentation part 200.2211731 magnetization 23.8444088 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.204921 electrons x Angstroem Tr[quadrupol] -14247.264701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction -7.144411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66742E+00 rms(broyden)= 0.66740E+00 rms(prec ) = 0.71751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 2.7459 2.7459 1.1177 0.7704 0.6416 0.6416 0.3639 0.3229 0.3229 0.1059 0.2573 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50674378 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406537.47280682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29368420 PAW double counting = 61765.11251446 -60142.50762080 entropy T*S EENTRO = -0.01267934 eigenvalues EBANDS = -2232.00084117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.08990815 eV energy without entropy = -396.07722881 energy(sigma->0) = -396.08568171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12629 total energy-change (2. order) :-0.6486200E+01 (-0.3583257E+00) number of electron 674.0000011 magnetization 35.6763861 augmentation part 200.0860736 magnetization 24.2198958 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.246960 electrons x Angstroem Tr[quadrupol] -14248.065348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction -11.557396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70631E+00 rms(broyden)= 0.70629E+00 rms(prec ) = 0.73311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 3.5623 2.4781 1.0392 0.8954 0.6276 0.6276 0.1059 0.3780 0.3435 0.3435 0.2977 0.2569 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.09320337 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406561.86879223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56397667 PAW double counting = 61497.20090034 -59872.28404694 entropy T*S EENTRO = -0.01971620 eigenvalues EBANDS = -2208.25273100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.57610844 eV energy without entropy = -402.55639224 energy(sigma->0) = -402.56953637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.1314146E+01 (-0.4501700E-01) number of electron 674.0000011 magnetization 33.1548891 augmentation part 200.0696648 magnetization 22.5350070 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.264631 electrons x Angstroem Tr[quadrupol] -14248.131788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002049 eV added-field ion interaction -13.963492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66649E+00 rms(broyden)= 0.66649E+00 rms(prec ) = 0.69496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 4.0653 2.4198 0.9931 0.9931 0.6154 0.6154 0.4665 0.4665 0.1059 0.3083 0.3083 0.2762 0.2099 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68684289 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406562.95001322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.81258282 PAW double counting = 61472.51299078 -59847.45211062 entropy T*S EENTRO = -0.01740753 eigenvalues EBANDS = -2205.47423661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.89025394 eV energy without entropy = -403.87284642 energy(sigma->0) = -403.88445143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.2173738E+01 (-0.6182259E-01) number of electron 674.0000011 magnetization 26.2058509 augmentation part 200.0411260 magnetization 16.4738705 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.272171 electrons x Angstroem Tr[quadrupol] -14248.239043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002167 eV added-field ion interaction -13.549310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63259E+00 rms(broyden)= 0.63259E+00 rms(prec ) = 0.66970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 5.9117 2.2843 1.0692 1.0692 0.8535 0.6844 0.6844 0.6122 0.3492 0.3197 0.3197 0.1059 0.2576 0.2083 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10090634 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406559.34086682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.20965995 PAW double counting = 61460.12175686 -59835.04839229 entropy T*S EENTRO = -0.00704217 eigenvalues EBANDS = -2210.09111091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.06399150 eV energy without entropy = -406.05694933 energy(sigma->0) = -406.06164411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13515 total energy-change (2. order) :-0.4035197E+01 (-0.2640473E+00) number of electron 674.0000011 magnetization 21.4634900 augmentation part 200.0096034 magnetization 14.1480591 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.285226 electrons x Angstroem Tr[quadrupol] -14248.350694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002380 eV added-field ion interaction -14.199246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57236E+00 rms(broyden)= 0.57235E+00 rms(prec ) = 0.59972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 8.1963 2.1765 1.3741 1.3741 0.9346 0.6770 0.6770 0.5929 0.1059 0.3920 0.3206 0.3206 0.2885 0.2618 0.2078 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45075756 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406542.83940784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02218547 PAW double counting = 61441.93776521 -59817.04373408 entropy T*S EENTRO = -0.02352706 eigenvalues EBANDS = -2226.59432492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09918811 eV energy without entropy = -410.07566105 energy(sigma->0) = -410.09134575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) :-0.2197493E+01 (-0.9264189E-01) number of electron 674.0000011 magnetization 19.5621159 augmentation part 199.9874710 magnetization 14.6982717 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.239703 electrons x Angstroem Tr[quadrupol] -14248.395171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction -9.787417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58536E+00 rms(broyden)= 0.58535E+00 rms(prec ) = 0.59331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 8.8840 2.1811 1.4465 1.4465 0.8958 0.6837 0.6837 0.6050 0.3955 0.3216 0.3216 0.1059 0.2662 0.2662 0.2093 0.2093 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86328482 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406521.42501805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94127489 PAW double counting = 61446.82688428 -59822.31292635 entropy T*S EENTRO = -0.02855147 eigenvalues EBANDS = -2252.15272672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29668106 eV energy without entropy = -412.26812959 energy(sigma->0) = -412.28716390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.1300083E+01 (-0.1309143E-01) number of electron 674.0000011 magnetization 18.7111570 augmentation part 199.9957938 magnetization 14.7437045 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231742 electrons x Angstroem Tr[quadrupol] -14248.225686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001571 eV added-field ion interaction -8.770931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57325E+00 rms(broyden)= 0.57325E+00 rms(prec ) = 0.57896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 8.9491 2.1861 1.4500 1.4500 0.8929 0.6848 0.6848 0.6066 0.3931 0.3212 0.3212 0.2640 0.2640 0.2069 0.2004 0.1059 0.1345 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87988143 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406508.81544000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60522010 PAW double counting = 61428.32875382 -59803.85601683 entropy T*S EENTRO = -0.02132959 eigenvalues EBANDS = -2265.70893031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59676384 eV energy without entropy = -413.57543425 energy(sigma->0) = -413.58965398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.4622729E+00 (-0.3856465E-02) number of electron 674.0000011 magnetization 16.9760967 augmentation part 200.0035473 magnetization 13.3772415 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231910 electrons x Angstroem Tr[quadrupol] -14248.104687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001573 eV added-field ion interaction -8.777316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56720E+00 rms(broyden)= 0.56720E+00 rms(prec ) = 0.57385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 9.3589 2.2016 1.4553 1.4553 0.9109 0.6878 0.6878 0.6075 0.4261 0.4261 0.1059 0.3936 0.3207 0.3207 0.2843 0.2624 0.2078 0.1960 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87349403 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406503.18318539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13962857 PAW double counting = 61412.24082970 -59787.71136960 entropy T*S EENTRO = -0.01786107 eigenvalues EBANDS = -2271.39167052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05903674 eV energy without entropy = -414.04117567 energy(sigma->0) = -414.05308305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11090 total energy-change (2. order) :-0.3347968E+00 (-0.5802582E-02) number of electron 674.0000011 magnetization 13.1730578 augmentation part 200.0031833 magnetization 10.2856416 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229122 electrons x Angstroem Tr[quadrupol] -14247.930225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction -8.671763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56723E+00 rms(broyden)= 0.56723E+00 rms(prec ) = 0.57547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 10.7474 2.2058 1.4607 1.4607 0.9074 0.9074 0.9645 0.6805 0.6805 0.6113 0.4188 0.1059 0.3224 0.3224 0.2956 0.2956 0.2535 0.2079 0.1928 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.97908466 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406494.21240699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78873839 PAW double counting = 61391.19721279 -59766.62924177 entropy T*S EENTRO = -0.00885512 eigenvalues EBANDS = -2280.49946308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39383358 eV energy without entropy = -414.38497846 energy(sigma->0) = -414.39088187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12376 total energy-change (2. order) :-0.5126646E+00 (-0.1664496E-01) number of electron 674.0000011 magnetization 9.0716534 augmentation part 200.0146164 magnetization 7.2314388 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207864 electrons x Angstroem Tr[quadrupol] -14247.581088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001264 eV added-field ion interaction -7.867188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48641E+00 rms(broyden)= 0.48640E+00 rms(prec ) = 0.49266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 12.9827 2.1492 1.7065 1.7065 1.1515 1.1515 0.8564 0.6791 0.6791 0.5696 0.5696 0.1059 0.3772 0.3203 0.3203 0.3285 0.2554 0.2554 0.2078 0.1932 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78393067 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406475.74115190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19971165 PAW double counting = 61368.82783682 -59744.36385060 entropy T*S EENTRO = 0.01216869 eigenvalues EBANDS = -2299.61624103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90649817 eV energy without entropy = -414.91866686 energy(sigma->0) = -414.91055440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11973 total energy-change (2. order) :-0.4587254E+00 (-0.1013511E-01) number of electron 674.0000011 magnetization 7.1729488 augmentation part 200.0347774 magnetization 5.7996911 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.164734 electrons x Angstroem Tr[quadrupol] -14246.942293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000794 eV added-field ion interaction -4.760310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36574E+00 rms(broyden)= 0.36574E+00 rms(prec ) = 0.37753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 14.8047 2.0630 1.8171 1.8171 1.2741 1.2741 0.7020 0.7020 0.7057 0.6322 0.6322 0.4770 0.1059 0.3631 0.3205 0.3205 0.2938 0.2599 0.2427 0.2078 0.1932 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89127916 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406447.65501966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54079697 PAW double counting = 61385.06654718 -59761.02249169 entropy T*S EENTRO = 0.01014719 eigenvalues EBANDS = -2330.18758032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36522361 eV energy without entropy = -415.37537080 energy(sigma->0) = -415.36860601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.2665641E+00 (-0.4817235E-02) number of electron 674.0000011 magnetization 6.0047451 augmentation part 200.0582559 magnetization 4.9602806 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.146103 electrons x Angstroem Tr[quadrupol] -14246.315549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction -3.786016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34358E+00 rms(broyden)= 0.34358E+00 rms(prec ) = 0.36375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 16.7419 1.9342 1.8627 1.8627 1.4757 1.4757 0.8087 0.8087 0.6632 0.6632 0.6950 0.5324 0.1059 0.3734 0.3206 0.3206 0.3048 0.2642 0.2528 0.2079 0.1936 0.1885 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86574307 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406423.39637133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07661081 PAW double counting = 61431.64777434 -59808.17794641 entropy T*S EENTRO = 0.00796194 eigenvalues EBANDS = -2354.64665764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63178767 eV energy without entropy = -415.63974961 energy(sigma->0) = -415.63444165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10826 total energy-change (2. order) :-0.4455263E+00 (-0.4262904E-02) number of electron 674.0000011 magnetization 5.1618922 augmentation part 200.1050005 magnetization 4.2307804 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.131926 electrons x Angstroem Tr[quadrupol] -14245.536484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction -2.631402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23008E+00 rms(broyden)= 0.23007E+00 rms(prec ) = 0.24929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 19.5307 2.0565 2.0565 1.7083 1.7083 1.7171 0.8941 0.8941 0.6640 0.6640 0.6532 0.6141 0.4506 0.1059 0.3709 0.3207 0.3207 0.3133 0.2581 0.2504 0.2078 0.1932 0.1666 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02047215 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406392.75100674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37627854 PAW double counting = 61495.89051829 -59873.18002763 entropy T*S EENTRO = 0.00661125 eigenvalues EBANDS = -2385.43125741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07731400 eV energy without entropy = -416.08392525 energy(sigma->0) = -416.07951775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.5385968E+00 (-0.3692496E-02) number of electron 674.0000011 magnetization 4.5250189 augmentation part 200.1687300 magnetization 3.6798280 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.108163 electrons x Angstroem Tr[quadrupol] -14244.700784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -1.189277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16437E+00 rms(broyden)= 0.16436E+00 rms(prec ) = 0.17894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 21.1150 2.2354 2.2354 1.8800 1.8800 1.5106 0.9180 0.9180 0.6713 0.6713 0.6597 0.6597 0.5678 0.1059 0.3945 0.3207 0.3207 0.3267 0.3020 0.2594 0.2483 0.2078 0.1932 0.1668 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46276434 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406359.55058821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57808373 PAW double counting = 61552.93315817 -59930.99157942 entropy T*S EENTRO = 0.00567692 eigenvalues EBANDS = -2419.04452389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61591081 eV energy without entropy = -416.62158774 energy(sigma->0) = -416.61780312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.3197703E+00 (-0.1810693E-02) number of electron 674.0000011 magnetization 3.7167888 augmentation part 200.1985790 magnetization 2.9877590 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.057347 electrons x Angstroem Tr[quadrupol] -14244.055520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -2.683788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13322E+00 rms(broyden)= 0.13322E+00 rms(prec ) = 0.14046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 21.8871 2.2368 2.2368 1.9946 1.9946 1.4568 0.9290 0.9290 0.6823 0.6823 0.7039 0.7039 0.5785 0.4292 0.1059 0.3207 0.3207 0.3527 0.3109 0.2647 0.2571 0.2489 0.2078 0.1932 0.1667 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96849946 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406340.86122845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12443135 PAW double counting = 61570.57460861 -59948.93366927 entropy T*S EENTRO = 0.00469581 eigenvalues EBANDS = -2435.80411619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93568114 eV energy without entropy = -416.94037695 energy(sigma->0) = -416.93724641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10422 total energy-change (2. order) :-0.1503075E+00 (-0.1134317E-02) number of electron 674.0000011 magnetization 2.9783905 augmentation part 200.2194390 magnetization 2.4205359 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.022865 electrons x Angstroem Tr[quadrupol] -14243.630595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.411171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10518E+00 rms(broyden)= 0.10518E+00 rms(prec ) = 0.11229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 22.4386 2.4628 2.4628 1.8627 1.8627 1.4380 0.9365 0.9365 0.7775 0.7775 0.6816 0.6816 0.5764 0.4973 0.1059 0.3822 0.3208 0.3208 0.3217 0.3006 0.2586 0.2507 0.2077 0.1932 0.2036 0.1668 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24119648 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406324.90526437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86140434 PAW double counting = 61583.48818006 -59962.10246063 entropy T*S EENTRO = 0.00293473 eigenvalues EBANDS = -2452.66307683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08598868 eV energy without entropy = -417.08892341 energy(sigma->0) = -417.08696692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.8945654E-01 (-0.7667365E-03) number of electron 674.0000011 magnetization 2.0430633 augmentation part 200.2338099 magnetization 1.6393680 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.010154 electrons x Angstroem Tr[quadrupol] -14243.261353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.687244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83986E-01 rms(broyden)= 0.83984E-01 rms(prec ) = 0.87058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 22.8086 2.6100 2.6100 1.7523 1.7523 1.4806 1.0267 1.0267 0.8184 0.8184 0.6742 0.6742 0.5937 0.5771 0.4276 0.1059 0.3208 0.3208 0.3495 0.3084 0.2727 0.2586 0.2474 0.2078 0.1932 0.1667 0.1710 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96513630 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406312.64225488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68808291 PAW double counting = 61591.99522655 -59970.78140258 entropy T*S EENTRO = 0.00108875 eigenvalues EBANDS = -2465.39241981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17544522 eV energy without entropy = -417.17653397 energy(sigma->0) = -417.17580814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.1060740E+00 (-0.8839963E-03) number of electron 674.0000011 magnetization 1.4776174 augmentation part 200.2407208 magnetization 1.2700520 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.015661 electrons x Angstroem Tr[quadrupol] -14242.706995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.060007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84207E-01 rms(broyden)= 0.84206E-01 rms(prec ) = 0.96293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 23.0542 2.7062 2.7062 1.8349 1.4319 1.4319 1.2129 1.2129 0.7881 0.7498 0.7498 0.6750 0.6750 0.5822 0.5822 0.1059 0.3962 0.3207 0.3207 0.3492 0.3101 0.2742 0.2586 0.2493 0.2078 0.1932 0.1728 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59236896 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406296.14974473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51651662 PAW double counting = 61589.89621871 -59968.70340595 entropy T*S EENTRO = -0.00073884 eigenvalues EBANDS = -2481.42383152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28151921 eV energy without entropy = -417.28078037 energy(sigma->0) = -417.28127293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.5428841E-01 (-0.7525962E-03) number of electron 674.0000011 magnetization 0.6233825 augmentation part 200.2338836 magnetization 0.5268226 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.014926 electrons x Angstroem Tr[quadrupol] -14242.344702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.010271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53948E-01 rms(broyden)= 0.53946E-01 rms(prec ) = 0.55829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 23.6772 2.8227 2.8227 2.0614 1.4769 1.4769 1.4383 1.0320 1.0320 0.7977 0.7977 0.6773 0.6773 0.6193 0.5026 0.5026 0.1059 0.3692 0.3205 0.3205 0.3292 0.3075 0.2644 0.2564 0.2485 0.2078 0.1932 0.1727 0.1668 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64210545 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406285.75824765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46633163 PAW double counting = 61572.80092868 -59951.35913305 entropy T*S EENTRO = -0.00053676 eigenvalues EBANDS = -2492.11835345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33580762 eV energy without entropy = -417.33527086 energy(sigma->0) = -417.33562870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1171296E+00 (-0.1000466E-02) number of electron 674.0000011 magnetization -0.2232099 augmentation part 200.2315634 magnetization -0.1517108 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.010182 electrons x Angstroem Tr[quadrupol] -14241.898649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.658796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55031E-01 rms(broyden)= 0.55029E-01 rms(prec ) = 0.59969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 24.1751 2.8915 2.8915 2.1310 1.7198 1.6118 1.6118 1.0541 1.0541 0.8103 0.8103 0.6770 0.6770 0.6441 0.5474 0.5474 0.1059 0.4143 0.3555 0.3206 0.3206 0.3057 0.3057 0.2582 0.2518 0.2518 0.2078 0.1932 0.1726 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99358425 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406271.40441526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32465732 PAW double counting = 61566.00783432 -59944.45081010 entropy T*S EENTRO = -0.00069814 eigenvalues EBANDS = -2506.91418716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45293724 eV energy without entropy = -417.45223910 energy(sigma->0) = -417.45270453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.8943319E-01 (-0.1303502E-02) number of electron 674.0000011 magnetization -0.4344468 augmentation part 200.2316509 magnetization -0.2060195 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022238 electrons x Angstroem Tr[quadrupol] -14241.425561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.306134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59142E-01 rms(broyden)= 0.59141E-01 rms(prec ) = 0.61553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 24.3353 4.1186 2.3452 2.3452 1.6801 1.5939 1.5939 1.1663 1.1663 0.8327 0.8327 0.6747 0.6747 0.6309 0.5852 0.5852 0.4550 0.1059 0.3206 0.3206 0.3527 0.3527 0.3114 0.2765 0.2595 0.2489 0.2456 0.2078 0.1932 0.1725 0.1668 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34623493 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406257.07544177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20311599 PAW double counting = 61566.62961722 -59945.03823760 entropy T*S EENTRO = -0.00015507 eigenvalues EBANDS = -2520.59860168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54237043 eV energy without entropy = -417.54221536 energy(sigma->0) = -417.54231874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.6263463E-01 (-0.5704472E-03) number of electron 674.0000011 magnetization -0.3952084 augmentation part 200.2308706 magnetization -0.1424407 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.033487 electrons x Angstroem Tr[quadrupol] -14241.208211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.866883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58191E-01 rms(broyden)= 0.58191E-01 rms(prec ) = 0.61003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 24.3404 4.7931 2.4817 2.4817 1.6054 1.5165 1.5165 1.2930 1.2930 0.8591 0.8591 0.6749 0.6749 0.6187 0.6187 0.5443 0.5443 0.1059 0.3922 0.3661 0.3206 0.3206 0.3103 0.2992 0.2597 0.2531 0.2500 0.2078 0.1932 0.1725 0.1668 0.1683 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78546719 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406251.03360878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14022725 PAW double counting = 61565.97581884 -59944.33529002 entropy T*S EENTRO = 0.00030055 eigenvalues EBANDS = -2526.12901763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60500506 eV energy without entropy = -417.60530561 energy(sigma->0) = -417.60510524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11536 total energy-change (2. order) :-0.5673531E-01 (-0.5784758E-03) number of electron 674.0000011 magnetization -0.1977199 augmentation part 200.2275287 magnetization 0.0220452 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.047851 electrons x Angstroem Tr[quadrupol] -14241.058409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.524921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40875E-01 rms(broyden)= 0.40874E-01 rms(prec ) = 0.42314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 24.2701 5.3146 2.6094 2.6094 1.5275 1.5275 1.5469 1.3282 1.3282 0.8882 0.8882 0.6765 0.6765 0.6906 0.6906 0.5248 0.5081 0.5081 0.1059 0.3206 0.3206 0.3736 0.3532 0.3095 0.2858 0.2591 0.2503 0.2490 0.2078 0.1932 0.1725 0.1668 0.1682 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12739536 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406247.41643566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10172468 PAW double counting = 61563.34704211 -59941.61785087 entropy T*S EENTRO = 0.00014746 eigenvalues EBANDS = -2529.19486100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66174037 eV energy without entropy = -417.66188784 energy(sigma->0) = -417.66178953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.4601742E-01 (-0.4559329E-03) number of electron 674.0000011 magnetization -0.1652656 augmentation part 200.2223737 magnetization -0.0153169 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.062884 electrons x Angstroem Tr[quadrupol] -14240.983510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.130533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26187E-01 rms(broyden)= 0.26187E-01 rms(prec ) = 0.26999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 24.3877 6.0882 2.6324 2.6324 1.4984 1.4984 1.5694 1.4136 1.4136 0.8606 0.8606 0.8310 0.8310 0.6770 0.6770 0.5920 0.5465 0.5465 0.1059 0.4013 0.3668 0.3206 0.3206 0.3160 0.3089 0.2712 0.2588 0.2483 0.2483 0.2078 0.1932 0.1726 0.1683 0.1669 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52173412 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406246.15809587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08256752 PAW double counting = 61560.95201876 -59939.13999613 entropy T*S EENTRO = -0.00002117 eigenvalues EBANDS = -2529.95706257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70775780 eV energy without entropy = -417.70773663 energy(sigma->0) = -417.70775074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11590 total energy-change (2. order) :-0.6022103E-01 (-0.4136031E-03) number of electron 674.0000011 magnetization -0.2218630 augmentation part 200.2215811 magnetization -0.1113616 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.077991 electrons x Angstroem Tr[quadrupol] -14240.876596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -3.649884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18909E-01 rms(broyden)= 0.18908E-01 rms(prec ) = 0.20094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 24.5970 7.6337 2.7169 2.7169 1.8003 1.8003 1.5063 1.5063 1.1982 0.8988 0.8988 0.8535 0.8535 0.6762 0.6762 0.6466 0.6466 0.5512 0.5512 0.1059 0.3873 0.3624 0.3206 0.3206 0.3083 0.3083 0.2676 0.2587 0.2498 0.2462 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00232173 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406243.41627168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02421991 PAW double counting = 61563.33912027 -59941.53592863 entropy T*S EENTRO = -0.00019423 eigenvalues EBANDS = -2532.17234375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76797883 eV energy without entropy = -417.76778460 energy(sigma->0) = -417.76791409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.7306072E-01 (-0.3273213E-03) number of electron 674.0000011 magnetization -0.1647050 augmentation part 200.2235623 magnetization -0.0665990 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.088395 electrons x Angstroem Tr[quadrupol] -14240.775644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -3.873027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17584E-01 rms(broyden)= 0.17583E-01 rms(prec ) = 0.20214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6113 24.6237 9.1853 2.8650 2.8650 1.8268 1.8268 1.5560 1.5560 1.1727 0.9491 0.9491 0.9856 0.8073 0.8073 0.6762 0.6762 0.6244 0.5336 0.5336 0.1059 0.4161 0.3206 0.3206 0.3688 0.3593 0.3072 0.3072 0.2666 0.2582 0.2496 0.2464 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77912716 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406240.26543474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94129506 PAW double counting = 61567.03255176 -59945.28448315 entropy T*S EENTRO = -0.00023118 eigenvalues EBANDS = -2535.03496200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84103955 eV energy without entropy = -417.84080837 energy(sigma->0) = -417.84096249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.9055505E-01 (-0.2386185E-03) number of electron 674.0000011 magnetization -0.0637764 augmentation part 200.2247232 magnetization 0.0000852 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097369 electrons x Angstroem Tr[quadrupol] -14240.737522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -3.975714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11239E-01 rms(broyden)= 0.11238E-01 rms(prec ) = 0.11691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6382 24.4668 10.7050 2.9824 2.9824 2.2212 1.5805 1.5805 1.4931 1.4931 0.9950 0.9950 1.0040 0.8048 0.8048 0.6763 0.6763 0.6239 0.5740 0.5740 0.5029 0.1059 0.3863 0.3681 0.3206 0.3206 0.3188 0.3100 0.2928 0.2652 0.2580 0.2499 0.2459 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67639180 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406239.08027987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85465544 PAW double counting = 61568.41792360 -59946.68764464 entropy T*S EENTRO = -0.00022428 eigenvalues EBANDS = -2536.10351420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93159461 eV energy without entropy = -417.93137032 energy(sigma->0) = -417.93151984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.3160378E-01 (-0.6481886E-04) number of electron 674.0000011 magnetization -0.0415416 augmentation part 200.2253187 magnetization -0.0117166 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105174 electrons x Angstroem Tr[quadrupol] -14240.770472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -3.666817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75812E-02 rms(broyden)= 0.75807E-02 rms(prec ) = 0.82545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 24.4306 11.3621 3.0587 3.0587 2.3669 1.5858 1.5858 1.5198 1.5198 1.0345 1.0345 0.9638 0.8217 0.8217 0.6763 0.6763 0.6156 0.5770 0.5770 0.4915 0.4665 0.1059 0.3871 0.3621 0.3206 0.3206 0.3097 0.3097 0.2813 0.2658 0.2581 0.2496 0.2462 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98524239 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406239.43094223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82830258 PAW double counting = 61569.82496967 -59948.11342519 entropy T*S EENTRO = -0.00027349 eigenvalues EBANDS = -2536.04816965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96319839 eV energy without entropy = -417.96292490 energy(sigma->0) = -417.96310723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9868 total energy-change (2. order) :-0.5011785E-02 (-0.1629430E-04) number of electron 674.0000011 magnetization -0.0216159 augmentation part 200.2265921 magnetization -0.0013516 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.109269 electrons x Angstroem Tr[quadrupol] -14240.786251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -3.483560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42482E-02 rms(broyden)= 0.42477E-02 rms(prec ) = 0.47117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6256 24.3769 11.7231 3.0565 3.0565 2.4075 1.6439 1.6439 1.5712 1.5712 1.0767 1.0170 1.0170 0.8275 0.8275 0.6764 0.6764 0.6581 0.6581 0.6556 0.5335 0.5335 0.1059 0.3918 0.3206 0.3206 0.3671 0.3387 0.3064 0.3064 0.2704 0.2608 0.2570 0.2499 0.2459 0.2078 0.1932 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16847426 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406239.55363745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82117617 PAW double counting = 61571.22836509 -59949.54473234 entropy T*S EENTRO = -0.00034724 eigenvalues EBANDS = -2536.07860621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96821018 eV energy without entropy = -417.96786294 energy(sigma->0) = -417.96809443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8653 total energy-change (2. order) :-0.7564870E-03 (-0.6952097E-05) number of electron 674.0000011 magnetization -0.0047844 augmentation part 200.2266184 magnetization 0.0085116 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.112117 electrons x Angstroem Tr[quadrupol] -14240.813532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -3.239848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31593E-02 rms(broyden)= 0.31590E-02 rms(prec ) = 0.34879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 24.3545 11.8686 3.0606 3.0606 2.4099 1.7327 1.7327 1.5616 1.5616 1.2166 1.0395 1.0395 0.8367 0.8367 0.6763 0.6763 0.7047 0.6865 0.6865 0.5412 0.5412 0.1059 0.3946 0.3946 0.3206 0.3206 0.3610 0.3175 0.3107 0.2984 0.2078 0.1932 0.2660 0.2584 0.2540 0.2463 0.2485 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41216757 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406240.05182559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82256405 PAW double counting = 61570.83332382 -59949.15189319 entropy T*S EENTRO = -0.00033356 eigenvalues EBANDS = -2535.82406730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96896666 eV energy without entropy = -417.96863311 energy(sigma->0) = -417.96885548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8039 total energy-change (2. order) :-0.3881534E-03 (-0.3762523E-05) number of electron 674.0000011 magnetization 0.0055768 augmentation part 200.2264689 magnetization 0.0127396 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.114570 electrons x Angstroem Tr[quadrupol] -14240.842278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -2.968887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20667E-02 rms(broyden)= 0.20664E-02 rms(prec ) = 0.22348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 24.3345 11.9399 3.1164 3.1164 2.4131 1.8202 1.8202 1.5529 1.5529 1.3104 1.0625 1.0625 0.8574 0.8574 0.6764 0.6764 0.7749 0.7749 0.6939 0.5526 0.5526 0.5119 0.1059 0.4036 0.3206 0.3206 0.3727 0.3587 0.3101 0.3101 0.2901 0.2078 0.1932 0.2659 0.2585 0.2457 0.2493 0.2487 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68311220 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406240.62921851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82447595 PAW double counting = 61570.24281960 -59948.56201826 entropy T*S EENTRO = -0.00035521 eigenvalues EBANDS = -2535.51926812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96935482 eV energy without entropy = -417.96899960 energy(sigma->0) = -417.96923641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7319 total energy-change (2. order) :-0.4034152E-03 (-0.1858049E-05) number of electron 674.0000011 magnetization 0.0169601 augmentation part 200.2265146 magnetization 0.0202809 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.118608 electrons x Angstroem Tr[quadrupol] -14240.625949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -7.320097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33390E-02 rms(broyden)= 0.33387E-02 rms(prec ) = 0.46201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 24.3172 11.9998 3.0085 3.0085 2.3932 2.3932 1.5571 1.5571 1.5018 1.5018 1.0634 1.0634 0.9006 0.9006 0.8556 0.8556 0.6764 0.6764 0.6504 0.5708 0.5564 0.5564 0.4309 0.1059 0.3839 0.3705 0.3206 0.3206 0.3285 0.3044 0.3044 0.2840 0.2078 0.1932 0.2647 0.2582 0.2505 0.2460 0.2460 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.33187458 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406241.03114814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82462882 PAW double counting = 61570.24587087 -59948.57170012 entropy T*S EENTRO = -0.00037449 eigenvalues EBANDS = -2530.76000729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96975823 eV energy without entropy = -417.96938374 energy(sigma->0) = -417.96963340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7013 total energy-change (2. order) :-0.2386161E-03 (-0.1315516E-05) number of electron 674.0000011 magnetization 0.0156361 augmentation part 200.2262694 magnetization 0.0150312 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.123050 electrons x Angstroem Tr[quadrupol] -14240.538641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -9.429913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34014E-02 rms(broyden)= 0.34012E-02 rms(prec ) = 0.50073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 24.3264 12.0546 3.0178 3.0178 2.6322 2.6322 1.5574 1.5574 1.5882 1.5882 1.2445 1.0621 1.0621 0.8419 0.8419 0.8226 0.6763 0.6763 0.6603 0.6603 0.5536 0.5536 0.5500 0.1059 0.3923 0.3923 0.3206 0.3206 0.3600 0.3217 0.3054 0.3054 0.2078 0.1932 0.2748 0.2643 0.2583 0.2496 0.2463 0.2443 0.1726 0.1683 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22202739 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406241.51161682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82654321 PAW double counting = 61569.70704316 -59948.03024924 entropy T*S EENTRO = -0.00037021 eigenvalues EBANDS = -2528.17447187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96999685 eV energy without entropy = -417.96962663 energy(sigma->0) = -417.96987344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6697 total energy-change (2. order) :-0.3623864E-03 (-0.7463863E-06) number of electron 674.0000011 magnetization 0.0095866 augmentation part 200.2263027 magnetization 0.0085270 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.124183 electrons x Angstroem Tr[quadrupol] -14240.508755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -10.257774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13534E-02 rms(broyden)= 0.13528E-02 rms(prec ) = 0.14585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6158 24.2245 12.0428 3.8051 2.4273 2.1766 2.1766 1.5199 1.5199 1.3637 1.3637 1.0734 0.8493 0.8493 0.7157 0.7157 0.6030 0.6030 0.5024 0.5024 0.5395 0.0632 0.4013 0.3906 0.3577 0.1650 0.1669 0.1683 0.1726 0.1933 0.2078 0.3248 0.3204 0.3068 0.2880 0.2714 0.2637 0.2574 0.2502 0.2444 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39415819 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406241.80913915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82732212 PAW double counting = 61569.25418932 -59947.57482683 entropy T*S EENTRO = -0.00035692 eigenvalues EBANDS = -2527.05280350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97035923 eV energy without entropy = -417.97000231 energy(sigma->0) = -417.97024026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6609 total energy-change (2. order) :-0.2928836E-03 (-0.6201713E-06) number of electron 674.0000011 magnetization 0.0080293 augmentation part 200.2265188 magnetization 0.0079720 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.124907 electrons x Angstroem Tr[quadrupol] -14240.493316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -10.690291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89784E-03 rms(broyden)= 0.89739E-03 rms(prec ) = 0.10153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 24.2258 12.0318 3.8671 2.5052 2.2045 2.2045 1.5172 1.5172 1.3365 1.3365 1.1853 0.8471 0.8471 0.7251 0.7251 0.5493 0.5493 0.5981 0.5981 0.5929 0.0544 0.4181 0.4008 0.3584 0.3584 0.1650 0.1669 0.1683 0.1726 0.1933 0.2078 0.3205 0.3137 0.3013 0.2863 0.2734 0.2645 0.2576 0.2502 0.2438 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.96163564 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406241.98179389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82647404 PAW double counting = 61569.42174491 -59947.74775793 entropy T*S EENTRO = -0.00036296 eigenvalues EBANDS = -2526.44168947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97065212 eV energy without entropy = -417.97028916 energy(sigma->0) = -417.97053113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4988 total energy-change (2. order) :-0.1801536E-03 (-0.1730325E-06) number of electron 674.0000011 magnetization 0.0056254 augmentation part 200.2264072 magnetization 0.0059303 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125208 electrons x Angstroem Tr[quadrupol] -14240.495302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -10.716024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79337E-03 rms(broyden)= 0.79292E-03 rms(prec ) = 0.98830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 24.2522 12.0105 3.9416 2.6231 2.1579 2.1579 1.7399 1.5154 1.5154 1.2009 1.2009 0.8992 0.8992 0.7578 0.7578 0.6340 0.6340 0.5930 0.5930 0.5582 0.5582 0.0583 0.3963 0.3963 0.3560 0.3345 0.3197 0.1650 0.1668 0.1683 0.1726 0.1933 0.2078 0.3047 0.2890 0.2852 0.2665 0.2612 0.2568 0.2500 0.2439 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.93590011 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.16796658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82695349 PAW double counting = 61569.27091870 -59947.59617991 entropy T*S EENTRO = -0.00036270 eigenvalues EBANDS = -2526.23119291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97083227 eV energy without entropy = -417.97046957 energy(sigma->0) = -417.97071137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4595 total energy-change (2. order) :-0.2329673E-03 (-0.1119202E-06) number of electron 674.0000011 magnetization 0.0007183 augmentation part 200.2263301 magnetization 0.0015527 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125424 electrons x Angstroem Tr[quadrupol] -14240.495560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -10.734501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63815E-03 rms(broyden)= 0.63760E-03 rms(prec ) = 0.82115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 24.2689 11.9815 4.0652 2.8839 2.1599 2.0756 2.0756 1.5082 1.5082 1.2586 1.2586 0.9676 0.9676 0.7938 0.7938 0.6351 0.6351 0.6286 0.6286 0.5566 0.5566 0.0589 0.4215 0.4025 0.3650 0.3650 0.1650 0.1668 0.1683 0.1726 0.1933 0.2077 0.3243 0.3196 0.3055 0.2878 0.2803 0.2438 0.2462 0.2501 0.2608 0.2566 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.91742231 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.31575807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82727228 PAW double counting = 61569.18824267 -59947.51319515 entropy T*S EENTRO = -0.00035948 eigenvalues EBANDS = -2526.06578733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97106524 eV energy without entropy = -417.97070576 energy(sigma->0) = -417.97094541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4959 total energy-change (2. order) :-0.3513874E-03 (-0.1455088E-06) number of electron 674.0000011 magnetization -0.0007971 augmentation part 200.2262782 magnetization 0.0009718 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.125443 electrons x Angstroem Tr[quadrupol] -14240.512584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -10.361875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51570E-03 rms(broyden)= 0.51503E-03 rms(prec ) = 0.62225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5781 24.2684 11.9657 4.4080 3.1715 2.2428 2.0869 2.0869 1.5289 1.5289 1.3277 1.3277 0.9355 0.9355 0.8398 0.8398 0.6861 0.6861 0.6284 0.6284 0.5541 0.5541 0.5443 0.0579 0.4006 0.4006 0.3585 0.3585 0.1650 0.1668 0.1683 0.1726 0.1933 0.2077 0.3196 0.3141 0.3049 0.2871 0.2741 0.2646 0.2577 0.2435 0.2462 0.2484 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.29004743 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.45360026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82738824 PAW double counting = 61569.13140925 -59947.45651003 entropy T*S EENTRO = -0.00036178 eigenvalues EBANDS = -2526.30088702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97141663 eV energy without entropy = -417.97105485 energy(sigma->0) = -417.97129603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4731 total energy-change (2. order) :-0.3610708E-03 (-0.1911692E-06) number of electron 674.0000011 magnetization 0.0001345 augmentation part 200.2262264 magnetization 0.0018568 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.125464 electrons x Angstroem Tr[quadrupol] -14240.548039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -9.614918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38830E-03 rms(broyden)= 0.38741E-03 rms(prec ) = 0.44845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 20.8484 11.7665 4.2105 2.9042 2.1987 2.1987 1.5769 1.5769 1.4111 1.2970 0.9501 0.8284 0.8284 0.7381 0.7381 0.5886 0.5757 0.5757 0.0493 0.4809 0.4292 0.3993 0.3747 0.3580 0.1933 0.1724 0.1649 0.1683 0.1670 0.3214 0.3118 0.3118 0.2972 0.2740 0.2324 0.2633 0.2517 0.2465 0.2465 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.03700504 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.61066087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82755911 PAW double counting = 61569.13865719 -59947.46438013 entropy T*S EENTRO = -0.00036074 eigenvalues EBANDS = -2526.89069484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97177770 eV energy without entropy = -417.97141696 energy(sigma->0) = -417.97165745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3733 total energy-change (2. order) :-0.2487761E-03 (-0.9003031E-07) number of electron 674.0000011 magnetization 0.0003888 augmentation part 200.2262218 magnetization 0.0015576 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125248 electrons x Angstroem Tr[quadrupol] -14240.583088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -8.850980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49287E-03 rms(broyden)= 0.49217E-03 rms(prec ) = 0.65656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 20.9366 11.7619 4.2462 3.3331 2.2234 2.2234 1.5710 1.5710 1.4133 1.3742 1.0307 0.8334 0.8334 0.7641 0.7641 0.6918 0.5861 0.5861 0.0491 0.5341 0.4253 0.4253 0.3931 0.3699 0.3563 0.1933 0.1649 0.1671 0.1683 0.1723 0.3207 0.3111 0.3111 0.2969 0.2321 0.2741 0.2635 0.2517 0.2467 0.2467 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.80094420 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.65521366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82737570 PAW double counting = 61569.22223603 -59947.54873742 entropy T*S EENTRO = -0.00036279 eigenvalues EBANDS = -2527.60936607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97202647 eV energy without entropy = -417.97166368 energy(sigma->0) = -417.97190554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3658 total energy-change (2. order) :-0.1897882E-03 (-0.6298568E-07) number of electron 674.0000011 magnetization 0.0002738 augmentation part 200.2261858 magnetization 0.0011260 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.125181 electrons x Angstroem Tr[quadrupol] -14240.618597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -8.099265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35319E-03 rms(broyden)= 0.35221E-03 rms(prec ) = 0.44337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 20.8921 11.7550 4.5918 3.6502 2.2483 2.2483 1.5581 1.5581 1.4747 1.4747 1.1831 0.9172 0.8328 0.8328 0.7593 0.7062 0.6083 0.5876 0.5876 0.0513 0.4516 0.4516 0.4046 0.3737 0.3737 0.1933 0.1649 0.1683 0.1670 0.1723 0.3379 0.3220 0.3095 0.3095 0.2901 0.2300 0.2736 0.2634 0.2518 0.2460 0.2460 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55265997 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.72412333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82744428 PAW double counting = 61569.22380504 -59947.55049451 entropy T*S EENTRO = -0.00036151 eigenvalues EBANDS = -2528.29224375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97221626 eV energy without entropy = -417.97185475 energy(sigma->0) = -417.97209576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1641347E-03 (-0.6059027E-07) number of electron 674.0000011 magnetization -0.0004748 augmentation part 200.2261645 magnetization 0.0001688 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.125205 electrons x Angstroem Tr[quadrupol] -14240.635295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -7.727286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21903E-03 rms(broyden)= 0.21745E-03 rms(prec ) = 0.23873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5560 20.8334 11.7456 5.5341 3.8357 2.3071 2.3071 1.8419 1.5544 1.5544 1.4475 1.3065 0.9403 0.8347 0.8347 0.7424 0.7138 0.7138 0.5918 0.5918 0.0531 0.5046 0.4260 0.4260 0.3915 0.3721 0.3545 0.1933 0.1723 0.1650 0.1683 0.1670 0.3210 0.3128 0.3128 0.2983 0.2285 0.2816 0.2724 0.2635 0.2518 0.2460 0.2460 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92463885 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.77850766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82745528 PAW double counting = 61569.22170859 -59947.54856767 entropy T*S EENTRO = -0.00036458 eigenvalues EBANDS = -2528.60984074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97238039 eV energy without entropy = -417.97201582 energy(sigma->0) = -417.97225887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3623 total energy-change (2. order) :-0.1390252E-03 (-0.5939574E-07) number of electron 674.0000011 magnetization -0.0008244 augmentation part 200.2261639 magnetization -0.0001981 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.125087 electrons x Angstroem Tr[quadrupol] -14240.670891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -6.973555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20710E-03 rms(broyden)= 0.20543E-03 rms(prec ) = 0.24049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 20.8641 11.7332 6.2493 3.9497 2.4097 2.2616 1.9610 1.5572 1.5572 1.4541 1.3385 0.8574 0.8574 0.8916 0.8916 0.7683 0.6937 0.5978 0.5978 0.5487 0.0507 0.4460 0.4460 0.4102 0.3834 0.3723 0.1934 0.1650 0.1723 0.1671 0.1683 0.3483 0.3217 0.3088 0.3088 0.2942 0.2284 0.2764 0.2672 0.2644 0.2516 0.2460 0.2460 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.67837037 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.80954538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82739460 PAW double counting = 61569.20981530 -59947.53671744 entropy T*S EENTRO = -0.00036475 eigenvalues EBANDS = -2529.33256966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97251942 eV energy without entropy = -417.97215467 energy(sigma->0) = -417.97239784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3190 total energy-change (2. order) :-0.7552825E-04 (-0.3669847E-07) number of electron 674.0000011 magnetization -0.0014660 augmentation part 200.2261587 magnetization -0.0008891 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.124998 electrons x Angstroem Tr[quadrupol] -14240.707123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -6.222683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16556E-03 rms(broyden)= 0.16347E-03 rms(prec ) = 0.19646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 12.0539 6.6744 6.6744 3.5394 2.4789 2.1663 1.8554 1.4592 1.4592 1.0393 1.0393 0.8080 0.8080 0.7690 0.7690 0.7415 0.0591 0.5770 0.5770 0.5207 0.5207 0.4032 0.3854 0.1723 0.1649 0.1670 0.1682 0.3505 0.3247 0.3247 0.3272 0.3155 0.2953 0.2742 0.2433 0.2462 0.2462 0.2506 0.2635 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42924318 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.81705515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82736149 PAW double counting = 61569.19408457 -59947.52085021 entropy T*S EENTRO = -0.00036483 eigenvalues EBANDS = -2530.07611155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97259495 eV energy without entropy = -417.97223012 energy(sigma->0) = -417.97247334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4917393E-04 (-0.4922211E-07) number of electron 674.0000011 magnetization -0.0010948 augmentation part 200.2261617 magnetization -0.0004949 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.124969 electrons x Angstroem Tr[quadrupol] -14240.743580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -5.475509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99329E-04 rms(broyden)= 0.95814E-04 rms(prec ) = 0.10041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 12.1078 7.0494 7.0494 3.5608 2.5390 2.1463 1.8634 1.5350 1.5350 1.1124 1.1124 0.8534 0.8534 0.8040 0.8040 0.7162 0.6118 0.5697 0.5697 0.0638 0.4951 0.4262 0.4027 0.3782 0.1723 0.1649 0.1670 0.1682 0.3494 0.3236 0.3236 0.3194 0.3121 0.2925 0.2738 0.2633 0.2433 0.2460 0.2460 0.2506 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17641774 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.81293354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82729672 PAW double counting = 61569.17839361 -59947.50500604 entropy T*S EENTRO = -0.00036472 eigenvalues EBANDS = -2530.82754544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97264412 eV energy without entropy = -417.97227940 energy(sigma->0) = -417.97252255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2861 total energy-change (2. order) :-0.1942564E-04 (-0.2182302E-07) number of electron 674.0000011 magnetization -0.0003968 augmentation part 200.2261576 magnetization 0.0000198 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.124978 electrons x Angstroem Tr[quadrupol] -14240.780744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -4.730165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69498E-04 rms(broyden)= 0.64380E-04 rms(prec ) = 0.70326E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 12.1573 8.4987 6.1787 3.5557 2.5865 2.1337 1.9551 1.7763 1.4638 1.1039 1.1039 0.9241 0.9241 0.8194 0.8194 0.7169 0.6324 0.5934 0.5678 0.5678 0.0615 0.4948 0.4041 0.3815 0.1723 0.1649 0.1669 0.1682 0.3447 0.3243 0.3243 0.3265 0.3176 0.2986 0.2906 0.2748 0.2629 0.2438 0.2457 0.2457 0.2482 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92176130 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.81251794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82729192 PAW double counting = 61569.17605625 -59947.50259423 entropy T*S EENTRO = -0.00036481 eigenvalues EBANDS = -2531.57339357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97266355 eV energy without entropy = -417.97229874 energy(sigma->0) = -417.97254194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2695 total energy-change (2. order) :-0.1074622E-04 (-0.1826766E-07) number of electron 674.0000011 magnetization -0.0004901 augmentation part 200.2261468 magnetization -0.0002902 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.125001 electrons x Angstroem Tr[quadrupol] -14240.818199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -3.985120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56756E-04 rms(broyden)= 0.50361E-04 rms(prec ) = 0.60757E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 12.2416 9.1211 6.1752 3.5628 2.6606 2.1889 2.0449 1.8305 1.4364 1.1298 1.1298 1.0730 0.8959 0.8959 0.7445 0.7445 0.7088 0.6196 0.5814 0.5814 0.0625 0.4908 0.4908 0.4041 0.3769 0.1722 0.1649 0.1670 0.1682 0.3467 0.3261 0.3261 0.3177 0.3024 0.2915 0.2749 0.2377 0.2474 0.2474 0.2465 0.2465 0.2635 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66680623 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.81212033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82729709 PAW double counting = 61569.18241494 -59947.50892016 entropy T*S EENTRO = -0.00036500 eigenvalues EBANDS = -2532.31888461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97267429 eV energy without entropy = -417.97230929 energy(sigma->0) = -417.97255263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2767 total energy-change (2. order) :-0.8892035E-05 (-0.2055194E-07) number of electron 674.0000011 magnetization -0.0004901 augmentation part 200.2261468 magnetization -0.0002902 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124994 electrons x Angstroem Tr[quadrupol] -14240.836765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -3.611936 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03998969 Ewald energy TEWEN = 356329.04046423 -Hartree energ DENC = -406242.80093658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82724189 PAW double counting = 61569.18886694 -59947.51539153 entropy T*S EENTRO = -0.00036446 eigenvalues EBANDS = -2532.70318668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97268319 eV energy without entropy = -417.97231873 energy(sigma->0) = -417.97256170 -------------------------------------------------------------------------------------------------------- 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 -73.8338 2 -73.8366 3 -73.8467 4 -73.8528 5 -73.8189 6 -73.8185 7 -73.8264 8 -73.8233 9 -73.8603 10 -73.8323 11 -73.8510 12 -73.8311 13 -73.8444 14 -73.8494 15 -73.8513 16 -73.8312 17 -74.3627 18 -74.3640 19 -74.3461 20 -74.3346 21 -74.3669 22 -74.3615 23 -74.3455 24 -74.3618 25 -74.3322 26 -74.3582 27 -74.3559 28 -74.3635 29 -74.3701 30 -74.3715 31 -74.3662 32 -74.3326 33 -74.3624 34 -74.3516 35 -74.3616 36 -74.3625 37 -74.3629 38 -74.3521 39 -74.3565 40 -74.3657 41 -74.3349 42 -74.3491 43 -74.3456 44 -74.3341 45 -74.3267 46 -74.3525 47 -74.3745 48 -74.3537 49 -73.8417 50 -73.8596 51 -73.8636 52 -73.8707 53 -74.2050 54 -73.8180 55 -73.8513 56 -73.8661 57 -73.8723 58 -73.8480 59 -73.8520 60 -73.8396 61 -73.8687 62 -73.8383 63 -73.8158 64 -73.8649 65 -40.1092 66 -39.7046 67 -39.4979 68 -40.5859 69 -76.8459 70 -77.1372 71 -76.9360 72 -75.9697 73 -95.0980 E-fermi : -0.1943 XC(G=0): -5.1126 alpha+bet : -5.3892 Fermi energy: -0.1943499823 spin component 1 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1.00000 253 -1.8111 1.00000 254 -1.8096 1.00000 255 -1.7828 1.00000 256 -1.7687 1.00000 257 -1.7608 1.00000 258 -1.7475 1.00000 259 -1.7451 1.00000 260 -1.7390 1.00000 261 -1.7362 1.00000 262 -1.7337 1.00000 263 -1.7155 1.00000 264 -1.7074 1.00000 265 -1.7052 1.00000 266 -1.7015 1.00000 267 -1.6963 1.00000 268 -1.6926 1.00000 269 -1.5464 1.00000 270 -1.5443 1.00000 271 -1.5421 1.00000 272 -1.5240 1.00000 273 -1.5108 1.00000 274 -1.5075 1.00000 275 -1.4876 1.00000 276 -1.4758 1.00000 277 -1.4722 1.00000 278 -1.4607 1.00000 279 -1.4451 1.00000 280 -1.4377 1.00000 281 -1.4194 1.00000 282 -1.4143 1.00000 283 -1.4132 1.00000 284 -1.4031 1.00000 285 -1.3975 1.00000 286 -1.3805 1.00000 287 -1.3643 1.00000 288 -1.2683 1.00000 289 -1.2640 1.00000 290 -1.2516 1.00000 291 -1.2489 1.00000 292 -1.2397 1.00000 293 -1.2335 1.00000 294 -1.2289 1.00000 295 -1.1463 1.00000 296 -1.1454 1.00000 297 -1.1322 1.00000 298 -0.9820 1.00000 299 -0.9413 1.00000 300 -0.9267 1.00000 301 -0.7585 1.00000 302 -0.7489 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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) -37.79405 E6 (eV) : -19.9936 E8 (eV) : -17.8004 % 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 391767.08737391593.46193************ -254.12589 -158.70607 117.56324 Hartree402086.67777401921.57409************ -210.80734 -138.05468 84.00756 E(xc) -2991.16320 -2991.09337 -3009.37926 -0.14137 -0.13061 0.11159 Local ************************812642.08054 462.18896 302.09757 -195.54155 n-local 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-.182E+02 -.102E-04 -.315E-04 -.178E-03 ----------------------------------------------------------------------------------------------- -.334E+02 -.108E+02 0.233E+02 0.171E-12 0.426E-13 0.432E-11 0.334E+02 0.108E+02 -.233E+02 0.229E-03 -.227E-03 -.143E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96387 6.34914 0.04082 0.001949 0.002769 0.002661 9.58000 8.75190 0.03932 0.003208 0.000086 0.009227 8.19417 6.35186 0.06029 0.003771 -0.001649 0.007007 6.80831 8.74991 0.06125 0.002270 0.004475 0.003883 12.34835 3.94881 0.03497 0.000952 -0.000050 -0.004093 10.96577 1.54920 0.04219 -0.001102 0.003198 0.001805 9.58086 3.95006 0.04663 0.001854 -0.001051 0.002226 2.64963 1.54947 0.02988 -0.000560 0.002246 0.003344 15.12468 8.75074 0.06245 -0.002426 0.001770 0.002123 13.73672 6.35213 0.04653 -0.000468 -0.002112 0.004362 12.34990 8.75114 0.04729 0.000312 0.000070 0.002626 5.42400 6.35194 0.06130 -0.001183 0.000147 0.003009 8.19513 1.54939 0.04498 0.001418 0.001157 0.006721 6.81093 3.95058 0.05646 -0.000701 0.000729 -0.002595 5.42231 1.54824 0.04562 0.001415 0.003652 -0.005275 4.03670 3.94913 0.04176 -0.001928 0.002709 -0.006750 12.34907 7.14513 2.33813 -0.001855 -0.004554 0.006922 10.96042 4.74178 2.34136 0.002697 -0.003974 -0.004038 9.57765 7.14995 2.34331 -0.002120 -0.004788 0.008367 13.73421 4.74430 2.32742 0.002266 -0.006162 0.006633 10.96344 9.54496 2.34339 0.000528 0.001289 -0.001504 4.03362 2.34268 2.33070 -0.001268 0.000873 -0.001117 8.19511 9.54543 2.33782 -0.004954 -0.000344 0.004828 12.34484 2.33681 2.33060 0.003793 0.002911 0.002990 8.18877 4.74857 2.35651 -0.008772 -0.005681 0.006146 6.80171 7.14172 2.37348 -0.002558 -0.008579 0.001513 5.41987 4.74440 2.35009 -0.006028 -0.004656 0.009083 15.12463 7.14189 2.36162 -0.002598 -0.009808 0.001789 9.57936 2.33966 2.34271 -0.006508 0.000221 0.007626 13.73386 9.54290 2.34691 -0.002458 -0.003837 0.005406 6.80739 2.34260 2.34297 -0.008098 -0.001818 0.002474 16.50839 9.53170 2.36079 -0.004588 -0.001282 0.001972 5.42182 3.12759 4.59394 -0.005677 0.000098 0.005662 4.02718 5.52892 4.60112 0.007208 0.001498 0.019057 2.62770 3.12898 4.57446 0.016989 0.001201 0.007248 12.33795 5.52990 4.58693 0.005588 -0.006050 -0.002495 6.81118 0.73970 4.60299 -0.006799 -0.012990 -0.001186 10.96108 7.93507 4.59995 -0.007566 -0.010071 0.000243 4.02930 0.73705 4.59616 -0.008285 -0.013183 -0.008588 13.73138 7.94138 4.60404 -0.003698 -0.012748 0.000409 9.57257 5.53293 4.60848 -0.008580 -0.012485 -0.005535 8.20035 3.13694 4.60549 -0.020909 -0.004381 0.000870 6.79483 5.53297 4.63509 -0.010064 0.006932 0.028312 10.95439 3.13203 4.60925 -0.001897 -0.007471 -0.008972 8.19103 7.93899 4.61114 -0.007182 -0.013696 0.005526 1.25370 0.72887 4.60129 -0.007595 -0.004688 -0.005796 5.41726 7.91421 4.65839 -0.000652 -0.015237 0.005551 9.58087 0.73347 4.60544 -0.007615 -0.009739 -0.001105 6.81087 3.89061 6.90214 -0.013750 0.015276 -0.001440 5.41426 1.51195 6.90090 -0.006826 -0.000023 -0.024833 4.00501 3.88487 6.84883 0.015410 0.014427 0.021173 8.19120 1.52208 6.91731 -0.019254 -0.011873 -0.007336 5.40771 6.29996 6.95160 -0.018527 0.006291 0.062342 15.10461 8.73946 6.91140 -0.001897 -0.012027 -0.017686 13.69745 6.32613 6.86619 0.010601 -0.015198 0.009408 12.33880 8.73055 6.90236 -0.005176 -0.015553 -0.012417 2.63492 1.51579 6.89717 0.004557 0.003143 -0.018279 12.33241 3.92252 6.90071 0.004591 -0.012543 -0.026919 10.95704 1.52706 6.91368 -0.007143 -0.015167 -0.011713 9.57305 3.92361 6.93979 -0.008482 -0.015305 -0.032066 9.57057 8.72401 6.90410 -0.009035 -0.012759 -0.012406 8.20103 6.32211 6.91639 -0.009911 -0.025825 0.038365 6.80880 8.73330 6.91959 -0.003916 -0.013316 -0.016286 10.95052 6.32654 6.90690 0.004556 -0.017173 -0.020750 8.75405 3.17395 9.23520 -0.025572 -0.029759 -0.004132 8.31907 5.66604 9.05219 -0.015132 0.044555 0.375878 5.60218 5.17108 9.48331 0.008645 0.088841 -0.014021 5.37415 6.73701 9.61185 -0.098359 -0.200516 -0.206036 8.33537 5.73305 10.07997 0.006804 -0.079458 -0.164223 5.06797 5.94949 9.10785 0.169267 0.410510 0.359199 8.82534 3.26002 10.23325 -0.088723 0.040404 -0.034769 6.46389 4.10213 10.32972 0.063910 -0.073672 -0.119047 7.83244 4.38785 10.83163 0.143838 0.071774 -0.250577 ----------------------------------------------------------------------------------- total drift: 0.000102 -0.000474 -0.001585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7667349616 eV energy without entropy= -455.7663705026 energy(sigma->0) = -455.76661348 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.374 0.213 7.203 7.791 2 0.375 0.213 7.203 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.374 0.213 7.205 7.791 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.212 7.204 7.790 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 0.272 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 7.835 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 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.197 7.835 32 0.365 0.272 7.201 7.837 33 0.366 0.273 7.198 7.837 34 0.366 0.274 7.198 7.838 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.271 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.215 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.215 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.356 0.241 7.164 7.761 54 0.374 0.212 7.210 7.796 55 0.374 0.212 7.211 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.792 59 0.375 0.215 7.202 7.792 60 0.378 0.219 7.209 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.222 7.216 7.819 63 0.374 0.212 7.209 7.795 64 0.375 0.216 7.201 7.793 65 1.122 0.619 0.327 2.068 66 1.101 0.616 0.307 2.024 67 1.114 0.708 0.331 2.153 68 1.162 0.606 0.343 2.111 69 0.151 0.632 0.000 0.783 70 0.147 0.639 0.000 0.786 71 0.151 0.633 0.000 0.784 72 0.152 0.630 0.000 0.782 73 0.518 0.671 0.099 1.289 -------------------------------------------------- tot 29.29 21.36 462.23 512.89 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): 5404.802 User time (sec): 4230.000 System time (sec): 1174.802 Elapsed time (sec): 5409.141 Maximum memory used (kb): 223680. Average memory used (kb): N/A Minor page faults: 232359 Major page faults: 0 Voluntary context switches: 3291