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 01:42:45 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80 19 2.81 3 0.408 0.661 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80 26 2.82 5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.80 24 2.80 18 2.81 6 0.908 0.161 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79 28 2.81 10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 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 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78 28 2.78 10 2.79 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78 44 2.78 7 2.79 1 2.81 5 2.81 19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 30 2.77 17 2.77 22 2.77 31 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 31 2.77 27 2.77 39 2.78 24 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.78 2 2.80 8 2.81 24 0.992 0.243 0.080- 35 2.75 29 2.76 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78 44 2.79 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77 43 2.78 29 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.82 27 0.242 0.494 0.081- 34 2.76 33 2.76 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 2.76 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.78 25 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 31 2.77 21 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 29 2.77 21 2.77 42 2.77 22 2.77 27 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.76 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.82 34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78 40 2.78 51 2.79 55 2.79 53 2.83 35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77 34 2.78 40 2.79 58 2.82 64 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 38 2.78 39 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.81 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.78 46 2.78 38 2.78 37 2.78 50 2.80 57 2.80 61 2.82 40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78 55 2.78 36 2.79 56 2.80 54 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78 33 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78 45 2.78 62 2.80 49 2.80 53 2.81 44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.78 18 2.78 24 2.79 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 23 2.78 43 2.78 61 2.79 63 2.81 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.78 39 2.78 24 2.78 47 2.78 57 2.79 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 26 2.78 54 2.78 63 2.78 46 2.78 28 2.79 48 2.79 53 2.81 32 2.81 48 0.826 0.076 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 42 2.77 29 2.77 47 2.79 59 2.80 54 2.81 52 2.81 49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80 51 2.81 50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.159 0.404 0.236- 57 2.74 58 2.76 50 2.76 35 2.76 33 2.77 34 2.79 53 2.80 49 2.81 55 2.81 52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.78 37 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81 63 2.81 54 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 2.81 53 2.81 55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80 51 2.81 56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81 39 2.82 62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.80 41 2.80 49 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81 46 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.82 65 0.625 0.331 0.318- 71 1.00 60 2.54 66 0.456 0.590 0.312- 69 1.02 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77 68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68 69 0.454 0.597 0.347- 66 1.02 70 0.147 0.621 0.313- 68 0.97 67 1.02 71 0.628 0.339 0.352- 65 1.00 72 0.369 0.427 0.355- 73 0.478 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658206500 0.661186710 0.001438560 0.408241040 0.911449600 0.001381370 0.408228030 0.661480490 0.002086960 0.158354500 0.911226360 0.002121700 0.908077290 0.411200610 0.001247790 0.908331850 0.161292130 0.001482490 0.658383380 0.411340170 0.001631020 0.158223630 0.161322710 0.001068550 0.908445340 0.911326110 0.002160650 0.908141500 0.661520620 0.001631450 0.658136490 0.911369390 0.001661940 0.158386000 0.661481860 0.002123190 0.658404850 0.161312120 0.001570710 0.408524860 0.411390840 0.001977760 0.408377380 0.161179800 0.001617660 0.158390960 0.411220920 0.001492750 0.741678670 0.744148080 0.080509470 0.741541700 0.493850100 0.080632820 0.491444690 0.744649320 0.080682710 0.991650200 0.494139780 0.080168490 0.491733830 0.994036940 0.080705200 0.241760290 0.243935000 0.080284710 0.242029040 0.994108890 0.080498790 0.991682440 0.243320670 0.080252470 0.491235470 0.494572230 0.081143060 0.241486120 0.743803750 0.081739910 0.241690860 0.494181730 0.080942720 0.992219500 0.743813220 0.081327500 0.742133610 0.243648250 0.080655610 0.741715100 0.993882950 0.080800660 0.491972920 0.243941030 0.080677610 0.992569980 0.992713440 0.081274890 0.326077210 0.325756610 0.158138100 0.075205590 0.575787740 0.158338620 0.073967760 0.325889960 0.157461470 0.824771830 0.575938310 0.157894220 0.575744230 0.077067830 0.158424760 0.575371420 0.826436610 0.158323200 0.324965070 0.076788060 0.158211910 0.824872890 0.827112260 0.158463990 0.575224230 0.576256250 0.158629510 0.576264520 0.326731100 0.158516210 0.324733920 0.576197480 0.159482560 0.824814520 0.326242600 0.158664190 0.325286860 0.826893410 0.158686570 0.075087240 0.075891570 0.158376320 0.076359110 0.824350290 0.160304150 0.825865740 0.076448770 0.158497100 0.411764440 0.405084330 0.237654270 0.409561880 0.157462000 0.237611510 0.158855910 0.404468420 0.235797620 0.659507900 0.158581570 0.238127670 0.159658760 0.656056990 0.239268270 0.907113950 0.910321740 0.237936200 0.905806510 0.658936270 0.236390540 0.658181520 0.909327690 0.237630050 0.158659610 0.157839760 0.237471330 0.907964660 0.408555970 0.237614080 0.908678240 0.159109250 0.238003010 0.659085840 0.408672760 0.238946330 0.408859110 0.908629290 0.237689500 0.410456770 0.658492060 0.238130990 0.159260290 0.909666670 0.238213930 0.658123920 0.658941600 0.237800120 0.624914440 0.330876320 0.317888700 0.455739780 0.590476020 0.311862900 0.236014730 0.539078040 0.326216050 0.135292860 0.701145270 0.330450640 0.453901470 0.596711990 0.346997950 0.147328830 0.620982950 0.313403770 0.627840350 0.339115150 0.352141320 0.369243330 0.427208240 0.355159280 0.478338920 0.456744430 0.371971240 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) 0.65820650 0.66118671 0.00143856 0.40824104 0.91144960 0.00138137 0.40822803 0.66148049 0.00208696 0.15835450 0.91122636 0.00212170 0.90807729 0.41120061 0.00124779 0.90833185 0.16129213 0.00148249 0.65838338 0.41134017 0.00163102 0.15822363 0.16132271 0.00106855 0.90844534 0.91132611 0.00216065 0.90814150 0.66152062 0.00163145 0.65813649 0.91136939 0.00166194 0.15838600 0.66148186 0.00212319 0.65840485 0.16131212 0.00157071 0.40852486 0.41139084 0.00197776 0.40837738 0.16117980 0.00161766 0.15839096 0.41122092 0.00149275 0.74167867 0.74414808 0.08050947 0.74154170 0.49385010 0.08063282 0.49144469 0.74464932 0.08068271 0.99165020 0.49413978 0.08016849 0.49173383 0.99403694 0.08070520 0.24176029 0.24393500 0.08028471 0.24202904 0.99410889 0.08049879 0.99168244 0.24332067 0.08025247 0.49123547 0.49457223 0.08114306 0.24148612 0.74380375 0.08173991 0.24169086 0.49418173 0.08094272 0.99221950 0.74381322 0.08132750 0.74213361 0.24364825 0.08065561 0.74171510 0.99388295 0.08080066 0.49197292 0.24394103 0.08067761 0.99256998 0.99271344 0.08127489 0.32607721 0.32575661 0.15813810 0.07520559 0.57578774 0.15833862 0.07396776 0.32588996 0.15746147 0.82477183 0.57593831 0.15789422 0.57574423 0.07706783 0.15842476 0.57537142 0.82643661 0.15832320 0.32496507 0.07678806 0.15821191 0.82487289 0.82711226 0.15846399 0.57522423 0.57625625 0.15862951 0.57626452 0.32673110 0.15851621 0.32473392 0.57619748 0.15948256 0.82481452 0.32624260 0.15866419 0.32528686 0.82689341 0.15868657 0.07508724 0.07589157 0.15837632 0.07635911 0.82435029 0.16030415 0.82586574 0.07644877 0.15849710 0.41176444 0.40508433 0.23765427 0.40956188 0.15746200 0.23761151 0.15885591 0.40446842 0.23579762 0.65950790 0.15858157 0.23812767 0.15965876 0.65605699 0.23926827 0.90711395 0.91032174 0.23793620 0.90580651 0.65893627 0.23639054 0.65818152 0.90932769 0.23763005 0.15865961 0.15783976 0.23747133 0.90796466 0.40855597 0.23761408 0.90867824 0.15910925 0.23800301 0.65908584 0.40867276 0.23894633 0.40885911 0.90862929 0.23768950 0.41045677 0.65849206 0.23813099 0.15926029 0.90966667 0.23821393 0.65812392 0.65894160 0.23780012 0.62491444 0.33087632 0.31788870 0.45573978 0.59047602 0.31186290 0.23601473 0.53907804 0.32621605 0.13529286 0.70114527 0.33045064 0.45390147 0.59671199 0.34699795 0.14732883 0.62098295 0.31340377 0.62784035 0.33911515 0.35214132 0.36924333 0.42720824 0.35515928 0.47833892 0.45674443 0.37197124 position of ions in cartesian coordinates (Angst): 10.96272313 6.34840797 0.04179364 9.57870095 8.75131610 0.04013213 8.19286579 6.35122870 0.06063122 6.80699676 8.74917265 0.06164051 12.34723008 3.94815744 0.03625131 10.96469754 1.54865218 0.04306991 9.57967272 3.94949743 0.04738507 2.64849346 1.54894580 0.03104396 15.12373063 8.75013041 0.06277210 13.73557808 6.35161401 0.04739756 12.34882177 8.75054596 0.04828337 5.42290019 6.35124186 0.06168379 8.19389310 1.54884412 0.04563292 6.80979759 3.94998394 0.05745870 5.42113045 1.54757364 0.04699693 4.03564652 3.94835245 0.04336799 12.34806268 7.14496454 2.33899439 10.95903012 4.74171949 2.34257801 9.57652258 7.14977722 2.34402743 13.73356346 4.74450086 2.32908810 10.96219571 9.54428142 2.34468082 4.03261290 2.34215067 2.33246457 8.19414293 9.54497225 2.33868411 12.34351805 2.33625216 2.33152792 8.18791348 4.74865305 2.35740171 6.80056995 7.14165845 2.37474165 5.41907303 4.74490365 2.35158135 15.12392712 7.14174937 2.36276014 9.57861146 2.33939743 2.34324011 13.73285900 9.54280287 2.34745417 6.80672833 2.34220857 2.34387927 16.50757844 9.53157378 2.36123169 5.42099992 3.12776380 4.59429343 4.02564649 5.52844669 4.60011902 2.62662729 3.12904417 4.57463570 12.33684588 5.52989239 4.58720813 6.81043932 0.73996954 4.60262160 10.96039335 7.93506082 4.59967104 4.02852537 0.73728332 4.59643779 13.73033622 7.94154810 4.60376133 9.57189949 5.53294510 4.60857008 8.20020323 3.13712040 4.60527844 6.79441310 5.53238082 4.63335324 10.95314384 3.13243005 4.60957762 8.19026350 7.93944680 4.61022781 1.25318562 0.72867564 4.60121430 5.41632918 7.91502894 4.65722241 9.58007935 0.73402561 4.60472325 6.81075467 3.88943176 6.90443007 5.41365344 1.51187705 6.90318779 4.00336924 3.88351808 6.85048990 8.19098584 1.52262665 6.91818348 5.40693867 6.29915477 6.95132066 15.10340197 8.74048691 6.91262081 13.69536407 6.32680029 6.86771566 12.33800295 8.73094251 6.90372642 2.63401957 1.51550413 6.89911522 12.33132093 3.92276483 6.90326245 10.95643724 1.52769318 6.91456181 9.57267417 3.92388620 6.94196753 9.56991919 8.72423679 6.90545358 8.20100940 6.32253519 6.91827993 6.80839310 8.73419723 6.92068954 10.94936192 6.32685146 6.90866736 8.76255876 3.17692088 9.23543389 8.32601410 5.66947673 9.06036985 5.60502275 5.17597718 9.47736350 5.38674097 6.73207152 9.60038856 8.34020173 5.72935162 10.08112785 5.07580685 5.96239012 9.10513585 8.84066956 3.25602630 10.23055516 6.46197020 4.10185527 10.31823418 7.83523427 4.38544806 10.80666219 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4542 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4231827E+04 (-0.2539361E+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] -14238.503547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857982 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406889.78777384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21756404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00143900 eigenvalues EBANDS = 2477.06187699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.82749966 eV energy without entropy = 4231.82893865 energy(sigma->0) = 4231.82797932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4336030E+04 (-0.3932170E+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] -14238.503547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857982 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406889.78777384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21756404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00053861 eigenvalues EBANDS = -1858.96902166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.20249861 eV energy without entropy = -104.20196000 energy(sigma->0) = -104.20231907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3225974E+03 (-0.3019880E+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] -14238.503547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857982 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406889.78777384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21756404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00853309 eigenvalues EBANDS = -2181.57551972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.79992497 eV energy without entropy = -426.80845806 energy(sigma->0) = -426.80276933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.8479149E+01 (-0.8370424E+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] -14238.503547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857982 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406889.78777384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21756404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01162811 eigenvalues EBANDS = -2190.05776385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27907408 eV energy without entropy = -435.29070219 energy(sigma->0) = -435.28295012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2940761E+00 (-0.2931075E+00) number of electron 674.0000010 magnetization 69.7826811 augmentation part 188.6799148 magnetization 54.6283187 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.503547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99375E+01 rms(broyden)= 0.99371E+01 rms(prec ) = 0.10004E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857982 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406889.78777384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21756404 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01188903 eigenvalues EBANDS = -2190.35210086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57315016 eV energy without entropy = -435.58503919 energy(sigma->0) = -435.57711317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5664826E+02 (-0.1141386E+02) number of electron 674.0000010 magnetization 66.4051206 augmentation part 198.5231887 magnetization 48.1157651 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.051573 electrons x Angstroem Tr[quadrupol] -14229.452618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 0.412444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67404E+01 rms(broyden)= 0.67402E+01 rms(prec ) = 0.69239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06474906 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406161.28492877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.65402917 PAW double counting = 52078.06776818 -50369.23656916 entropy T*S EENTRO = 0.00522685 eigenvalues EBANDS = -2780.02193517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.92489188 eV energy without entropy = -378.93011873 energy(sigma->0) = -378.92663416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9893 total energy-change (2. order) :-0.1167344E+03 (-0.1576229E+02) number of electron 674.0000010 magnetization 63.2860222 augmentation part 194.5661981 magnetization 52.7985750 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.674536 electrons x Angstroem Tr[quadrupol] -14253.326210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013311 eV added-field ion interaction -15.457303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89585E+01 rms(broyden)= 0.89583E+01 rms(prec ) = 0.99832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 1.4201 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18176940 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406982.17729378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80607194 PAW double counting = 57290.32708435 -55627.88502373 entropy T*S EENTRO = 0.00029623 eigenvalues EBANDS = -1999.73892804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.65925569 eV energy without entropy = -495.65955192 energy(sigma->0) = -495.65935444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9826 total energy-change (2. order) : 0.1089251E+03 (-0.5813494E+01) number of electron 674.0000010 magnetization 61.4895625 augmentation part 201.4162353 magnetization 46.5336575 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.370382 electrons x Angstroem Tr[quadrupol] -14241.376016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004013 eV added-field ion interaction 7.382390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36065E+01 rms(broyden)= 0.36063E+01 rms(prec ) = 0.43394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 1.8712 0.6028 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03075998 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406388.99386885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08388088 PAW double counting = 60491.51123550 -58863.77999887 entropy T*S EENTRO = -0.00869847 eigenvalues EBANDS = -2477.40426512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73418701 eV energy without entropy = -386.72548854 energy(sigma->0) = -386.73128752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.1400918E+03 (-0.5080237E+01) number of electron 674.0000011 magnetization 59.4708361 augmentation part 196.6396819 magnetization 46.8649656 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -3.444705 electrons x Angstroem Tr[quadrupol] -14235.994889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.347142 eV added-field ion interaction -27.548524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91645E+01 rms(broyden)= 0.91642E+01 rms(prec ) = 0.12705E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8356 2.1714 0.7300 0.3132 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75671655 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406311.93976046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84914102 PAW double counting = 61299.31228966 -59675.73540628 entropy T*S EENTRO = 0.00360120 eigenvalues EBANDS = -2653.89934670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.82599707 eV energy without entropy = -526.82959827 energy(sigma->0) = -526.82719747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) : 0.1394099E+03 (-0.3544976E+01) number of electron 674.0000011 magnetization 58.1343457 augmentation part 201.4488637 magnetization 40.6801720 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.641159 electrons x Angstroem Tr[quadrupol] -14242.484532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012026 eV added-field ion interaction 10.866506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37000E+01 rms(broyden)= 0.36997E+01 rms(prec ) = 0.40774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.2372 0.7474 0.3806 0.2658 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50686279 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406437.33622127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.36052296 PAW double counting = 62217.06721559 -60601.98134402 entropy T*S EENTRO = 0.00694176 eigenvalues EBANDS = -2423.86682864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.41608288 eV energy without entropy = -387.42302465 energy(sigma->0) = -387.41839680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9770 total energy-change (2. order) : 0.1216960E+02 (-0.7140191E+00) number of electron 674.0000011 magnetization 57.3846499 augmentation part 201.3742650 magnetization 40.7585770 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.081131 electrons x Angstroem Tr[quadrupol] -14241.978693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -0.648833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19098E+01 rms(broyden)= 0.19097E+01 rms(prec ) = 0.21334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.9974 0.7305 0.7305 0.3254 0.3254 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00335785 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406442.61722476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.00955289 PAW double counting = 62465.78630072 -60851.63483976 entropy T*S EENTRO = -0.00238059 eigenvalues EBANDS = -2392.61801564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.24648135 eV energy without entropy = -375.24410075 energy(sigma->0) = -375.24568782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.4099255E+01 (-0.5554231E+00) number of electron 674.0000011 magnetization 56.2753289 augmentation part 200.9978169 magnetization 39.9146608 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.189840 electrons x Angstroem Tr[quadrupol] -14240.874069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001054 eV added-field ion interaction -2.084627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14205E+01 rms(broyden)= 0.14204E+01 rms(prec ) = 0.15254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 1.9705 0.7915 0.7915 0.5155 0.3001 0.3001 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56670195 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406433.90662213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95388113 PAW double counting = 61914.51891137 -60292.67664943 entropy T*S EENTRO = -0.00730026 eigenvalues EBANDS = -2408.62142725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.34573668 eV energy without entropy = -379.33843642 energy(sigma->0) = -379.34330326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.2663189E+01 (-0.1816372E+00) number of electron 674.0000011 magnetization 54.2252311 augmentation part 200.8164850 magnetization 38.4319558 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.129032 electrons x Angstroem Tr[quadrupol] -14241.648278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -1.031914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12922E+01 rms(broyden)= 0.12922E+01 rms(prec ) = 0.13629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.0623 0.9140 0.7368 0.7368 0.3348 0.3348 0.1071 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61998174 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406459.43165092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.67233815 PAW double counting = 61901.23482287 -60278.51428295 entropy T*S EENTRO = -0.00688339 eigenvalues EBANDS = -2385.41001896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00892552 eV energy without entropy = -382.00204213 energy(sigma->0) = -382.00663105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.1325896E+01 (-0.6803983E-01) number of electron 674.0000011 magnetization 52.2524696 augmentation part 200.6058722 magnetization 36.4292727 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.087891 electrons x Angstroem Tr[quadrupol] -14243.015127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -0.178427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10501E+01 rms(broyden)= 0.10501E+01 rms(prec ) = 0.11067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 2.1403 1.0334 0.7597 0.7597 0.5241 0.1071 0.3057 0.3057 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47373019 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406508.72169124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.34213434 PAW double counting = 62072.47243170 -60451.06803409 entropy T*S EENTRO = -0.00930431 eigenvalues EBANDS = -2335.65085618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33482166 eV energy without entropy = -383.32551735 energy(sigma->0) = -383.33172022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.2047620E+01 (-0.5238317E-01) number of electron 674.0000011 magnetization 48.8536857 augmentation part 200.4985483 magnetization 32.9944377 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.095690 electrons x Angstroem Tr[quadrupol] -14244.061383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 0.376746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87902E+00 rms(broyden)= 0.87900E+00 rms(prec ) = 0.91306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 2.1558 1.0169 1.0169 0.7198 0.7198 0.1071 0.3116 0.3116 0.3199 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02886154 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406542.19381451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74809683 PAW double counting = 62143.77490276 -60523.23039551 entropy T*S EENTRO = -0.00325573 eigenvalues EBANDS = -2302.33360520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38244188 eV energy without entropy = -385.37918614 energy(sigma->0) = -385.38135663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11325 total energy-change (2. order) :-0.4817800E+01 (-0.1165265E+00) number of electron 674.0000011 magnetization 44.6322592 augmentation part 200.3818780 magnetization 29.7015969 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.111680 electrons x Angstroem Tr[quadrupol] -14245.075582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 0.772912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82681E+00 rms(broyden)= 0.82679E+00 rms(prec ) = 0.87316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 1.8956 1.8956 1.1993 0.6173 0.6173 0.5956 0.1071 0.3174 0.3174 0.2672 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42493055 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406576.38175798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.89391070 PAW double counting = 62060.26345212 -60439.39578402 entropy T*S EENTRO = -0.00661089 eigenvalues EBANDS = -2270.82515023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.20024182 eV energy without entropy = -390.19363092 energy(sigma->0) = -390.19803819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11813 total energy-change (2. order) :-0.5320743E+01 (-0.1816247E+00) number of electron 674.0000011 magnetization 38.8290798 augmentation part 200.2326620 magnetization 24.8017138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194413 electrons x Angstroem Tr[quadrupol] -14245.550645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -6.775305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73045E+00 rms(broyden)= 0.73043E+00 rms(prec ) = 0.79563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 2.6258 2.6258 1.1125 0.6653 0.6653 0.7441 0.1071 0.3183 0.3183 0.3443 0.2577 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.87597256 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406605.07191229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.82573533 PAW double counting = 61846.00243633 -60223.44326013 entropy T*S EENTRO = -0.01082007 eigenvalues EBANDS = -2238.52590408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.52098441 eV energy without entropy = -395.51016434 energy(sigma->0) = -395.51737772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12532 total energy-change (2. order) :-0.6210282E+01 (-0.3235071E+00) number of electron 674.0000011 magnetization 36.7996408 augmentation part 200.1002222 magnetization 25.0038168 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.251062 electrons x Angstroem Tr[quadrupol] -14246.190161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001844 eV added-field ion interaction -11.745814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78566E+00 rms(broyden)= 0.78564E+00 rms(prec ) = 0.83366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 3.1178 2.5557 1.0322 0.8745 0.6553 0.6553 0.1071 0.3370 0.3370 0.3532 0.2698 0.2401 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.90472502 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406626.60399078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.30861110 PAW double counting = 61589.27156322 -59964.38168992 entropy T*S EENTRO = -0.01763888 eigenvalues EBANDS = -2217.03961364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.73126595 eV energy without entropy = -401.71362707 energy(sigma->0) = -401.72538632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.1168750E+01 (-0.4377249E-01) number of electron 674.0000011 magnetization 34.7736928 augmentation part 200.0893319 magnetization 23.7293676 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.265689 electrons x Angstroem Tr[quadrupol] -14246.304465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002065 eV added-field ion interaction -14.015544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67353E+00 rms(broyden)= 0.67353E+00 rms(prec ) = 0.70970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 3.5765 2.4401 0.9865 0.9865 0.6282 0.6282 0.4534 0.4534 0.1071 0.3005 0.3005 0.2761 0.2127 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.63477431 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406629.37520288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.65238177 PAW double counting = 61562.58223532 -59937.49093358 entropy T*S EENTRO = -0.02106413 eigenvalues EBANDS = -2212.70897428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90001553 eV energy without entropy = -402.87895139 energy(sigma->0) = -402.89299415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.1914703E+01 (-0.4581698E-01) number of electron 674.0000011 magnetization 28.0566488 augmentation part 200.0660841 magnetization 17.8599738 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.276176 electrons x Angstroem Tr[quadrupol] -14246.372881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002231 eV added-field ion interaction -15.392739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65579E+00 rms(broyden)= 0.65579E+00 rms(prec ) = 0.70106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 5.0753 2.2940 1.0786 1.0786 0.7104 0.7104 0.7493 0.6427 0.1071 0.3144 0.3144 0.3403 0.2591 0.2086 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.25741324 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406627.03109541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.24792936 PAW double counting = 61561.48628793 -59936.46004243 entropy T*S EENTRO = -0.01297145 eigenvalues EBANDS = -2214.12900733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.81471814 eV energy without entropy = -404.80174669 energy(sigma->0) = -404.81039433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13474 total energy-change (2. order) :-0.4227289E+01 (-0.2669509E+00) number of electron 674.0000011 magnetization 21.9150068 augmentation part 200.0259077 magnetization 13.8799048 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.282693 electrons x Angstroem Tr[quadrupol] -14246.585625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002338 eV added-field ion interaction -14.912557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57029E+00 rms(broyden)= 0.57028E+00 rms(prec ) = 0.60662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 7.9574 2.1607 1.3828 1.3828 0.9387 0.7000 0.7000 0.5888 0.1071 0.3848 0.3159 0.3159 0.2895 0.2630 0.2075 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.73748787 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406614.37802768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.99757522 PAW double counting = 61539.25130023 -59914.37691868 entropy T*S EENTRO = -0.01573783 eigenvalues EBANDS = -2228.08445426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04200718 eV energy without entropy = -409.02626936 energy(sigma->0) = -409.03676124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12937 total energy-change (2. order) :-0.2807520E+01 (-0.1519339E+00) number of electron 674.0000010 magnetization 19.6942032 augmentation part 200.0018478 magnetization 14.6662686 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.237390 electrons x Angstroem Tr[quadrupol] -14246.664578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001649 eV added-field ion interaction -10.397875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58879E+00 rms(broyden)= 0.58877E+00 rms(prec ) = 0.59923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 8.8474 2.1573 1.4730 1.4730 0.9043 0.7077 0.7077 0.6041 0.1071 0.3914 0.3186 0.3186 0.2719 0.2719 0.2084 0.2084 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.25285991 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406592.51881699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46521958 PAW double counting = 61530.68845712 -59906.20821796 entropy T*S EENTRO = -0.02898343 eigenvalues EBANDS = -2254.32681326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84952708 eV energy without entropy = -411.82054365 energy(sigma->0) = -411.83986594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) :-0.1611781E+01 (-0.1723191E-01) number of electron 674.0000010 magnetization 18.6962460 augmentation part 200.0051084 magnetization 14.7080138 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223247 electrons x Angstroem Tr[quadrupol] -14246.549005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction -8.446227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56878E+00 rms(broyden)= 0.56877E+00 rms(prec ) = 0.57545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 9.0024 2.1652 1.4842 1.4842 0.8964 0.7099 0.7099 0.6070 0.3871 0.3179 0.3179 0.1071 0.2684 0.2684 0.2069 0.1971 0.1565 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.20469790 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406578.24403692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81523560 PAW double counting = 61515.07654081 -59890.73276308 entropy T*S EENTRO = -0.02077910 eigenvalues EBANDS = -2270.38697118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46130803 eV energy without entropy = -413.44052893 energy(sigma->0) = -413.45438167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.5955258E+00 (-0.4869270E-02) number of electron 674.0000010 magnetization 17.0312412 augmentation part 200.0169282 magnetization 13.4785084 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222195 electrons x Angstroem Tr[quadrupol] -14246.404301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001444 eV added-field ion interaction -8.406439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55931E+00 rms(broyden)= 0.55931E+00 rms(prec ) = 0.56712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 9.5107 2.1842 1.4993 1.4993 0.9058 0.7148 0.7148 0.6074 0.4218 0.4218 0.1071 0.3873 0.3163 0.3163 0.2864 0.2636 0.2075 0.1957 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24449980 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406571.23956714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20943876 PAW double counting = 61499.93941650 -59875.58111846 entropy T*S EENTRO = -0.01650835 eigenvalues EBANDS = -2277.43976293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05683387 eV energy without entropy = -414.04032552 energy(sigma->0) = -414.05133109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.3672477E+00 (-0.5976607E-02) number of electron 674.0000010 magnetization 13.2807465 augmentation part 200.0212224 magnetization 10.4001086 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219231 electrons x Angstroem Tr[quadrupol] -14246.220166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -8.294282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55903E+00 rms(broyden)= 0.55903E+00 rms(prec ) = 0.56952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 10.8383 2.1961 1.5271 1.5271 0.9460 0.8203 0.8203 0.7085 0.7085 0.6055 0.4078 0.1071 0.3186 0.3186 0.2917 0.2917 0.2526 0.2075 0.1942 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35669510 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406561.84108838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82611314 PAW double counting = 61480.16048966 -59855.79656949 entropy T*S EENTRO = -0.00749389 eigenvalues EBANDS = -2286.94899568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42408160 eV energy without entropy = -414.41658771 energy(sigma->0) = -414.42158363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) :-0.5412316E+00 (-0.1771649E-01) number of electron 674.0000010 magnetization 9.2333950 augmentation part 200.0373450 magnetization 7.3893994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200746 electrons x Angstroem Tr[quadrupol] -14245.835188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001179 eV added-field ion interaction -7.594955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47597E+00 rms(broyden)= 0.47596E+00 rms(prec ) = 0.48556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 13.1145 2.1402 1.6665 1.6665 1.1626 1.1626 0.8810 0.6985 0.6985 0.5626 0.5626 0.1071 0.3750 0.3143 0.3143 0.3289 0.2575 0.2575 0.2075 0.1945 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05624968 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406542.33703103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20292464 PAW double counting = 61454.56629688 -59830.31667909 entropy T*S EENTRO = 0.01294163 eigenvalues EBANDS = -2306.97678383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96531318 eV energy without entropy = -414.97825481 energy(sigma->0) = -414.96962706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.4794787E+00 (-0.1041893E-01) number of electron 674.0000010 magnetization 7.2374102 augmentation part 200.0483570 magnetization 5.8732391 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.154406 electrons x Angstroem Tr[quadrupol] -14245.206836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -4.459654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36462E+00 rms(broyden)= 0.36461E+00 rms(prec ) = 0.37720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 14.7233 2.0792 1.8785 1.8785 1.1629 1.1629 0.7072 0.7072 0.7170 0.6160 0.6160 0.4829 0.1071 0.3678 0.3150 0.3150 0.2933 0.2618 0.2434 0.2075 0.1945 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19203212 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406515.08169888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54509006 PAW double counting = 61467.71935482 -59843.84408743 entropy T*S EENTRO = 0.01135629 eigenvalues EBANDS = -2336.81360685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44479193 eV energy without entropy = -415.45614822 energy(sigma->0) = -415.44857736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.1180428E+00 (-0.4687065E-02) number of electron 674.0000010 magnetization 5.6977059 augmentation part 200.0681472 magnetization 4.6127337 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.131481 electrons x Angstroem Tr[quadrupol] -14244.607374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -3.405243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31984E+00 rms(broyden)= 0.31984E+00 rms(prec ) = 0.33764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 16.8183 1.9994 1.9994 1.9793 1.2478 1.2478 0.8124 0.8124 0.7022 0.7022 0.6598 0.5633 0.1071 0.3788 0.3154 0.3154 0.3052 0.2661 0.2527 0.2076 0.1947 0.1893 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24663489 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406492.08318804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23656240 PAW double counting = 61502.91752277 -59879.54529087 entropy T*S EENTRO = 0.00707793 eigenvalues EBANDS = -2360.16892171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56283468 eV energy without entropy = -415.56991262 energy(sigma->0) = -415.56519400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.3944259E+00 (-0.4145674E-02) number of electron 674.0000011 magnetization 4.7973412 augmentation part 200.1134274 magnetization 3.9393410 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.113800 electrons x Angstroem Tr[quadrupol] -14243.840899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -2.268249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21875E+00 rms(broyden)= 0.21874E+00 rms(prec ) = 0.23755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 19.6544 2.0696 2.0696 1.8451 1.5476 1.5476 0.9096 0.9096 0.6906 0.6906 0.6334 0.6334 0.4436 0.1071 0.3657 0.3152 0.3152 0.3131 0.2600 0.2529 0.2075 0.1945 0.1657 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38375574 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406461.30045439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57921229 PAW double counting = 61560.29159288 -59937.70563361 entropy T*S EENTRO = 0.00572324 eigenvalues EBANDS = -2391.03822473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95726063 eV energy without entropy = -415.96298387 energy(sigma->0) = -415.95916838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.6247048E+00 (-0.3728780E-02) number of electron 674.0000011 magnetization 4.4349866 augmentation part 200.1846157 magnetization 3.6670349 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.095182 electrons x Angstroem Tr[quadrupol] -14242.977698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -1.045195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15760E+00 rms(broyden)= 0.15760E+00 rms(prec ) = 0.17608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 21.1041 2.2803 2.2803 1.7902 1.7902 1.5712 0.9102 0.9102 0.6913 0.6913 0.6687 0.6687 0.5699 0.1071 0.3914 0.3154 0.3154 0.3259 0.3037 0.2611 0.2508 0.2075 0.1945 0.1658 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60692341 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406426.89691145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69035747 PAW double counting = 61615.24826263 -59993.45502735 entropy T*S EENTRO = 0.00490712 eigenvalues EBANDS = -2425.60724524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58196547 eV energy without entropy = -416.58687259 energy(sigma->0) = -416.58360117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) :-0.3321028E+00 (-0.1925490E-02) number of electron 674.0000011 magnetization 3.7696421 augmentation part 200.2105203 magnetization 3.0542964 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.047182 electrons x Angstroem Tr[quadrupol] -14242.371084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.207365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12817E+00 rms(broyden)= 0.12816E+00 rms(prec ) = 0.13449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 21.8887 2.3479 2.3479 1.9293 1.9293 1.4297 0.9211 0.9211 0.6983 0.6983 0.7110 0.7110 0.5796 0.4216 0.1071 0.3536 0.3152 0.3152 0.3090 0.2686 0.2599 0.2524 0.2075 0.1945 0.1658 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44495309 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406409.37079338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24550936 PAW double counting = 61633.12765455 -60011.58321995 entropy T*S EENTRO = 0.00427442 eigenvalues EBANDS = -2441.60921429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91406826 eV energy without entropy = -416.91834268 energy(sigma->0) = -416.91549307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.1726288E+00 (-0.1115496E-02) number of electron 674.0000011 magnetization 3.0939216 augmentation part 200.2253631 magnetization 2.5240976 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.013019 electrons x Angstroem Tr[quadrupol] -14241.967727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.803321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10437E+00 rms(broyden)= 0.10436E+00 rms(prec ) = 0.11086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 22.4396 2.4443 2.4443 1.8950 1.8950 1.4125 0.9435 0.9435 0.7042 0.7042 0.7505 0.7505 0.5680 0.4954 0.1071 0.3824 0.3155 0.3155 0.3187 0.3050 0.2603 0.2539 0.2075 0.1945 0.2159 0.1658 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84905722 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406394.26509924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97276384 PAW double counting = 61646.62411795 -60025.29713621 entropy T*S EENTRO = 0.00312120 eigenvalues EBANDS = -2457.80028977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08669707 eV energy without entropy = -417.08981827 energy(sigma->0) = -417.08773747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.8351181E-01 (-0.6918293E-03) number of electron 674.0000011 magnetization 1.9930804 augmentation part 200.2366047 magnetization 1.5592280 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000357 electrons x Angstroem Tr[quadrupol] -14241.629365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.024164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86722E-01 rms(broyden)= 0.86720E-01 rms(prec ) = 0.89978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 22.9679 2.6248 2.6248 1.7628 1.7628 1.4280 1.0456 1.0456 0.8093 0.8093 0.6992 0.6992 0.5882 0.5882 0.1071 0.4187 0.3152 0.3152 0.3442 0.3096 0.2767 0.2613 0.2505 0.2075 0.1945 0.1658 0.1701 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62821968 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406382.97873561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81778344 PAW double counting = 61652.18717833 -60030.98223942 entropy T*S EENTRO = 0.00110972 eigenvalues EBANDS = -2469.67029297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17020888 eV energy without entropy = -417.17131860 energy(sigma->0) = -417.17057878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.9565551E-01 (-0.9968300E-03) number of electron 674.0000011 magnetization 1.3422544 augmentation part 200.2427603 magnetization 1.1430462 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002998 electrons x Angstroem Tr[quadrupol] -14241.068262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.202889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90414E-01 rms(broyden)= 0.90412E-01 rms(prec ) = 0.10324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 23.1343 2.6729 2.6729 1.5945 1.5945 1.5983 1.1529 1.1529 0.7955 0.7955 0.6974 0.6974 0.6702 0.5362 0.5362 0.1071 0.3776 0.3572 0.3151 0.3151 0.3100 0.2706 0.2603 0.2523 0.2075 0.1945 0.1716 0.1659 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44949355 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406365.78460222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64642111 PAW double counting = 61649.99246943 -60028.80773746 entropy T*S EENTRO = -0.00087625 eigenvalues EBANDS = -2486.58780049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26586439 eV energy without entropy = -417.26498814 energy(sigma->0) = -417.26557231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.4370614E-01 (-0.8560814E-03) number of electron 674.0000011 magnetization 0.6099070 augmentation part 200.2368747 magnetization 0.5425271 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.007769 electrons x Angstroem Tr[quadrupol] -14240.682714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.502558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57256E-01 rms(broyden)= 0.57254E-01 rms(prec ) = 0.62332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 23.6253 2.7813 2.7813 2.0907 1.4135 1.4135 1.4281 1.0675 1.0675 0.7816 0.7816 0.6988 0.6988 0.6038 0.5749 0.4621 0.1071 0.3666 0.3151 0.3151 0.3269 0.3058 0.2629 0.2550 0.2509 0.2075 0.1945 0.1716 0.1659 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14982378 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406354.75473885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60260498 PAW double counting = 61633.38505095 -60011.94714551 entropy T*S EENTRO = -0.00072098 eigenvalues EBANDS = -2497.57121284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30957053 eV energy without entropy = -417.30884955 energy(sigma->0) = -417.30933020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.1339485E+00 (-0.1086005E-02) number of electron 674.0000011 magnetization -0.1791639 augmentation part 200.2323346 magnetization -0.1033196 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.003695 electrons x Angstroem Tr[quadrupol] -14240.298226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.227976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56403E-01 rms(broyden)= 0.56400E-01 rms(prec ) = 0.61798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 24.0931 2.8399 2.8399 2.2794 1.5879 1.5879 1.6231 1.0635 1.0635 0.8028 0.8028 0.6997 0.6997 0.6310 0.5210 0.5210 0.1071 0.3990 0.3640 0.3152 0.3152 0.3051 0.3051 0.2593 0.2515 0.2515 0.2075 0.1945 0.1715 0.1659 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42440664 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406342.49246952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46674072 PAW double counting = 61621.90678498 -60000.27039922 entropy T*S EENTRO = -0.00069359 eigenvalues EBANDS = -2510.30465700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44351904 eV energy without entropy = -417.44282545 energy(sigma->0) = -417.44328784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.9628976E-01 (-0.1273505E-02) number of electron 674.0000011 magnetization -0.4812238 augmentation part 200.2325954 magnetization -0.2579358 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.009979 electrons x Angstroem Tr[quadrupol] -14239.861451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.585944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68004E-01 rms(broyden)= 0.68003E-01 rms(prec ) = 0.74336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 24.2999 3.8653 2.2827 2.2827 1.7386 1.6209 1.6209 1.1142 1.1142 0.8188 0.8188 0.6990 0.6990 0.6229 0.5645 0.5645 0.4535 0.1071 0.3669 0.3152 0.3152 0.3285 0.3112 0.2601 0.2601 0.2524 0.2075 0.1945 0.2252 0.1714 0.1659 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06643643 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406329.20261980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34741104 PAW double counting = 61620.80803801 -59999.11051170 entropy T*S EENTRO = -0.00022627 eigenvalues EBANDS = -2523.27510444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53980880 eV energy without entropy = -417.53958253 energy(sigma->0) = -417.53973337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.5105771E-01 (-0.5657788E-03) number of electron 674.0000011 magnetization -0.4957675 augmentation part 200.2323218 magnetization -0.2273624 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.020862 electrons x Angstroem Tr[quadrupol] -14239.628320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.162755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57000E-01 rms(broyden)= 0.56999E-01 rms(prec ) = 0.59650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 24.3939 4.9408 2.3662 2.3662 1.6972 1.4465 1.4465 1.3216 1.3216 0.8703 0.8703 0.6974 0.6974 0.6409 0.6409 0.5322 0.5322 0.1071 0.3786 0.3695 0.3152 0.3152 0.3036 0.3036 0.2605 0.2514 0.2514 0.2075 0.1945 0.1659 0.1670 0.1714 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48961525 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406322.57038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28573290 PAW double counting = 61622.45277243 -60000.74000520 entropy T*S EENTRO = 0.00025724 eigenvalues EBANDS = -2529.33562406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59086651 eV energy without entropy = -417.59112376 energy(sigma->0) = -417.59095226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11739 total energy-change (2. order) :-0.7920466E-01 (-0.7699823E-03) number of electron 674.0000011 magnetization -0.3051167 augmentation part 200.2305784 magnetization -0.0619764 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.039107 electrons x Angstroem Tr[quadrupol] -14239.420654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.062976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41933E-01 rms(broyden)= 0.41933E-01 rms(prec ) = 0.43097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 24.3620 5.4501 2.4957 2.4957 1.5768 1.4146 1.4146 1.4036 1.4036 0.8989 0.8989 0.6975 0.6975 0.6865 0.6865 0.5461 0.4699 0.4699 0.1071 0.3797 0.3492 0.3152 0.3152 0.3084 0.2875 0.2606 0.2516 0.2489 0.2075 0.1945 0.1715 0.1677 0.1660 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58936249 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406317.41406737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21620739 PAW double counting = 61623.32761079 -60001.56672960 entropy T*S EENTRO = 0.00016634 eigenvalues EBANDS = -2533.64938917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67007118 eV energy without entropy = -417.67023752 energy(sigma->0) = -417.67012662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.3871153E-01 (-0.3820308E-03) number of electron 674.0000011 magnetization -0.2044795 augmentation part 200.2271215 magnetization -0.0289012 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.053823 electrons x Angstroem Tr[quadrupol] -14239.341861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -2.678677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26582E-01 rms(broyden)= 0.26581E-01 rms(prec ) = 0.27163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 24.4581 6.1276 2.5917 2.5917 1.4212 1.4212 1.5368 1.4590 1.4590 0.8825 0.8825 0.8233 0.8233 0.6985 0.6985 0.6012 0.5432 0.5432 0.1071 0.3957 0.3714 0.3152 0.3152 0.3123 0.3123 0.2710 0.2607 0.2503 0.2480 0.2075 0.1945 0.1715 0.1675 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97362124 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406315.89834157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19863879 PAW double counting = 61622.82473073 -60001.01178082 entropy T*S EENTRO = -0.00000215 eigenvalues EBANDS = -2534.62241687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70878270 eV energy without entropy = -417.70878055 energy(sigma->0) = -417.70878199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.5896993E-01 (-0.4154175E-03) number of electron 674.0000011 magnetization -0.2201948 augmentation part 200.2263306 magnetization -0.1002925 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.068249 electrons x Angstroem Tr[quadrupol] -14239.255424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -3.193014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21387E-01 rms(broyden)= 0.21386E-01 rms(prec ) = 0.22239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 24.5859 7.4911 2.6834 2.6834 1.7076 1.4765 1.4765 1.4924 1.4924 0.9312 0.9312 0.8127 0.8127 0.6981 0.6981 0.6329 0.6329 0.5650 0.5650 0.1071 0.3873 0.3637 0.3152 0.3152 0.3092 0.3092 0.2678 0.2605 0.2518 0.2464 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45923280 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.82110369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14794823 PAW double counting = 61623.87742963 -60002.06353481 entropy T*S EENTRO = -0.00021581 eigenvalues EBANDS = -2536.19427694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76775264 eV energy without entropy = -417.76753683 energy(sigma->0) = -417.76768070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.6359792E-01 (-0.2433749E-03) number of electron 674.0000011 magnetization -0.1483510 augmentation part 200.2282758 magnetization -0.0473551 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.078134 electrons x Angstroem Tr[quadrupol] -14239.170059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -3.422328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17195E-01 rms(broyden)= 0.17194E-01 rms(prec ) = 0.18771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6035 24.5704 9.0647 2.8145 2.8145 1.9687 1.5444 1.5444 1.4505 1.4505 1.0025 1.0025 0.8278 0.8036 0.8036 0.6980 0.6980 0.6351 0.5376 0.5376 0.1071 0.3991 0.3713 0.3152 0.3152 0.3423 0.3065 0.3065 0.2663 0.2599 0.2517 0.2466 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22987613 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406311.17325089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07462450 PAW double counting = 61627.81781705 -60006.06884467 entropy T*S EENTRO = -0.00026077 eigenvalues EBANDS = -2538.53807985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83135056 eV energy without entropy = -417.83108979 energy(sigma->0) = -417.83126363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.9226118E-01 (-0.2291792E-03) number of electron 674.0000011 magnetization -0.0694965 augmentation part 200.2298507 magnetization -0.0062604 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.088026 electrons x Angstroem Tr[quadrupol] -14239.122650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -3.592987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11107E-01 rms(broyden)= 0.11107E-01 rms(prec ) = 0.11678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6241 24.4527 10.3851 2.9078 2.9078 2.1473 1.5645 1.5645 1.5274 1.5274 1.0330 1.0330 0.9168 0.6979 0.6979 0.7921 0.7921 0.6365 0.5672 0.5672 0.5034 0.1071 0.3866 0.3675 0.3152 0.3152 0.3121 0.3121 0.2846 0.2639 0.2587 0.2524 0.2460 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05916957 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406309.78758519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98311953 PAW double counting = 61630.29943870 -60008.59219742 entropy T*S EENTRO = -0.00034793 eigenvalues EBANDS = -2539.71197695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92361174 eV energy without entropy = -417.92326381 energy(sigma->0) = -417.92349576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.3182606E-01 (-0.6420667E-04) number of electron 674.0000011 magnetization -0.0454201 augmentation part 200.2302705 magnetization -0.0111230 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094817 electrons x Angstroem Tr[quadrupol] -14239.133014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -3.587253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82280E-02 rms(broyden)= 0.82275E-02 rms(prec ) = 0.91892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6289 24.4065 11.2643 2.9903 2.9903 2.3311 1.5629 1.5629 1.5685 1.5685 1.0585 1.0585 0.9422 0.8159 0.8159 0.6980 0.6980 0.6449 0.5576 0.5576 0.5726 0.1071 0.4089 0.3741 0.3617 0.3152 0.3152 0.3094 0.3094 0.2714 0.2610 0.2580 0.2515 0.2462 0.2075 0.1945 0.1715 0.1676 0.1661 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06486725 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406310.00584841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95712461 PAW double counting = 61630.38523484 -60008.68519884 entropy T*S EENTRO = -0.00034060 eigenvalues EBANDS = -2539.49804460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95543780 eV energy without entropy = -417.95509720 energy(sigma->0) = -417.95532427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) :-0.6817944E-02 (-0.2263804E-04) number of electron 674.0000011 magnetization -0.0316029 augmentation part 200.2313665 magnetization -0.0093850 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.100561 electrons x Angstroem Tr[quadrupol] -14239.144411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -3.504538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43515E-02 rms(broyden)= 0.43510E-02 rms(prec ) = 0.47526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 24.3699 11.6651 2.9690 2.9690 2.3713 1.6530 1.6530 1.5530 1.5530 1.0627 1.0627 0.9936 0.8366 0.8366 0.6980 0.6980 0.7210 0.6043 0.6043 0.5490 0.5490 0.1071 0.3869 0.3722 0.3152 0.3152 0.3319 0.3061 0.3061 0.2075 0.2687 0.2605 0.2511 0.2511 0.2454 0.1945 0.1715 0.1676 0.1661 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14754976 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406310.11707725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94892313 PAW double counting = 61631.28228454 -60009.60797842 entropy T*S EENTRO = -0.00042892 eigenvalues EBANDS = -2539.44229653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96225574 eV energy without entropy = -417.96182682 energy(sigma->0) = -417.96211277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8635 total energy-change (2. order) :-0.1051347E-02 (-0.7188064E-05) number of electron 674.0000011 magnetization -0.0122632 augmentation part 200.2313414 magnetization 0.0043186 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.103798 electrons x Angstroem Tr[quadrupol] -14239.166401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -3.307678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35335E-02 rms(broyden)= 0.35332E-02 rms(prec ) = 0.43051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6035 24.3416 11.8560 2.8969 2.8969 2.2029 2.2029 1.5437 1.5437 1.3509 1.3509 1.0647 1.0647 0.8406 0.8406 0.8277 0.6980 0.6980 0.6436 0.6436 0.5471 0.5471 0.1071 0.3904 0.3904 0.3576 0.3152 0.3152 0.3120 0.3120 0.2990 0.2075 0.1945 0.2664 0.2603 0.2521 0.2476 0.2443 0.1715 0.1676 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34438986 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406310.50189179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94948299 PAW double counting = 61631.05117879 -60009.37934749 entropy T*S EENTRO = -0.00041464 eigenvalues EBANDS = -2539.25347275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96330709 eV energy without entropy = -417.96289245 energy(sigma->0) = -417.96316888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8003 total energy-change (2. order) :-0.3801316E-03 (-0.3750807E-05) number of electron 674.0000011 magnetization -0.0027016 augmentation part 200.2308257 magnetization 0.0072677 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.106622 electrons x Angstroem Tr[quadrupol] -14239.210934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction -2.761414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23316E-02 rms(broyden)= 0.23313E-02 rms(prec ) = 0.27274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 24.3293 11.9416 2.9848 2.9848 2.2311 2.2311 1.5279 1.5279 1.4100 1.4100 1.0118 1.0118 0.8751 0.8751 0.8697 0.6980 0.6980 0.7324 0.7324 0.5466 0.5466 0.5214 0.1071 0.4004 0.3716 0.3555 0.3152 0.3152 0.3099 0.3099 0.2866 0.2075 0.1945 0.2661 0.2604 0.2514 0.2477 0.2437 0.1715 0.1676 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89063687 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406311.09874685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95253330 PAW double counting = 61630.30033629 -60008.62209150 entropy T*S EENTRO = -0.00042133 eigenvalues EBANDS = -2539.21270194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96368722 eV energy without entropy = -417.96326589 energy(sigma->0) = -417.96354678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7275 total energy-change (2. order) :-0.4992447E-03 (-0.1842970E-05) number of electron 674.0000011 magnetization 0.0110341 augmentation part 200.2310509 magnetization 0.0171156 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.108239 electrons x Angstroem Tr[quadrupol] -14239.232787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -2.480354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19651E-02 rms(broyden)= 0.19649E-02 rms(prec ) = 0.24087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5846 24.3078 12.0053 3.0253 3.0253 2.3963 2.3963 1.5262 1.5262 1.4647 1.4647 1.2707 1.0256 1.0256 0.8192 0.8192 0.6980 0.6980 0.8146 0.6412 0.6135 0.5485 0.5485 0.1071 0.4165 0.3890 0.3669 0.3152 0.3152 0.3333 0.3075 0.3075 0.2075 0.1945 0.2787 0.2647 0.2598 0.2522 0.2465 0.2427 0.1715 0.1676 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17168664 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406311.42233499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95231471 PAW double counting = 61630.36732866 -60008.69487208 entropy T*S EENTRO = -0.00042870 eigenvalues EBANDS = -2539.16464865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96418647 eV energy without entropy = -417.96375777 energy(sigma->0) = -417.96404357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7235 total energy-change (2. order) :-0.3817433E-03 (-0.1690750E-05) number of electron 674.0000011 magnetization 0.0156649 augmentation part 200.2310953 magnetization 0.0167443 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.112942 electrons x Angstroem Tr[quadrupol] -14239.032334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -6.631838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33034E-02 rms(broyden)= 0.33033E-02 rms(prec ) = 0.46662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5822 24.2990 12.0567 3.3159 2.8742 2.6093 2.6093 1.5364 1.5364 1.5273 1.5273 1.3330 1.0569 1.0569 0.8372 0.8372 0.6980 0.6980 0.7781 0.6741 0.6741 0.5498 0.5498 0.5514 0.1071 0.3905 0.3905 0.3152 0.3152 0.3529 0.3292 0.3083 0.3083 0.2075 0.1945 0.2747 0.2646 0.2596 0.2519 0.2468 0.2423 0.1715 0.1676 0.1657 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02017174 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406311.93495533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95314377 PAW double counting = 61630.24820884 -60008.57922508 entropy T*S EENTRO = -0.00044212 eigenvalues EBANDS = -2534.49823797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96456821 eV energy without entropy = -417.96412609 energy(sigma->0) = -417.96442084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.1923417E-03 (-0.6739593E-06) number of electron 674.0000011 magnetization 0.0111521 augmentation part 200.2308962 magnetization 0.0104704 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.115951 electrons x Angstroem Tr[quadrupol] -14238.949846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -8.538289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21800E-02 rms(broyden)= 0.21798E-02 rms(prec ) = 0.31760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6183 24.2228 12.0633 3.8889 2.4263 2.1686 2.1686 1.5150 1.5150 1.4109 1.4109 0.9366 0.8878 0.8878 0.7162 0.7162 0.6024 0.6024 0.5447 0.5447 0.0906 0.4302 0.4057 0.3676 0.3676 0.1715 0.1675 0.1659 0.1657 0.1945 0.2081 0.3230 0.3116 0.3061 0.2909 0.2719 0.2430 0.2464 0.2524 0.2591 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11370082 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406312.29052363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95476059 PAW double counting = 61629.81234474 -60008.13849243 entropy T*S EENTRO = -0.00042585 eigenvalues EBANDS = -2532.24289272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96476055 eV energy without entropy = -417.96433470 energy(sigma->0) = -417.96461860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6678 total energy-change (2. order) :-0.3217145E-03 (-0.6729047E-06) number of electron 674.0000011 magnetization 0.0094751 augmentation part 200.2310851 magnetization 0.0092599 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.117130 electrons x Angstroem Tr[quadrupol] -14238.900626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -9.673513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13234E-02 rms(broyden)= 0.13231E-02 rms(prec ) = 0.17028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 24.2214 12.0540 3.9701 2.5105 2.2277 2.2277 1.5107 1.5107 1.4440 1.4440 0.9222 0.9222 0.9266 0.7059 0.7059 0.6206 0.5882 0.5882 0.5346 0.5346 0.0767 0.4025 0.4025 0.3569 0.3569 0.1715 0.1676 0.1660 0.1657 0.2080 0.1944 0.3197 0.3069 0.3006 0.2795 0.2724 0.2426 0.2468 0.2525 0.2592 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97846895 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406312.44106611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95407047 PAW double counting = 61629.96400413 -60008.29408785 entropy T*S EENTRO = -0.00043429 eigenvalues EBANDS = -2530.95280549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96508227 eV energy without entropy = -417.96464797 energy(sigma->0) = -417.96493750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5602 total energy-change (2. order) :-0.2448419E-03 (-0.3003197E-06) number of electron 674.0000011 magnetization 0.0074640 augmentation part 200.2309856 magnetization 0.0074785 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.117347 electrons x Angstroem Tr[quadrupol] -14238.887544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -10.041529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85503E-03 rms(broyden)= 0.85453E-03 rms(prec ) = 0.10361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 24.2237 12.0400 3.9911 2.5639 2.2442 2.2442 1.5079 1.5079 1.4536 1.4536 0.9314 0.9314 0.9169 0.7139 0.7139 0.6603 0.6603 0.6538 0.5569 0.5569 0.0607 0.4518 0.4071 0.3749 0.3681 0.1715 0.1676 0.1657 0.1660 0.1944 0.2078 0.3292 0.3169 0.3054 0.2870 0.2870 0.2427 0.2465 0.2694 0.2523 0.2589 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.61045170 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406312.65536222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95449921 PAW double counting = 61629.85242884 -60008.18162583 entropy T*S EENTRO = -0.00042833 eigenvalues EBANDS = -2530.37205842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96532711 eV energy without entropy = -417.96489878 energy(sigma->0) = -417.96518433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5490 total energy-change (2. order) :-0.2341688E-03 (-0.2074436E-06) number of electron 674.0000011 magnetization 0.0044354 augmentation part 200.2308583 magnetization 0.0049099 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.117368 electrons x Angstroem Tr[quadrupol] -14238.889440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -10.043348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96665E-03 rms(broyden)= 0.96630E-03 rms(prec ) = 0.13621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 24.2428 12.0144 4.0571 2.6236 2.2347 2.2347 1.5136 1.5136 1.4933 1.4933 1.0852 1.0852 0.8926 0.8926 0.7741 0.7741 0.6357 0.6357 0.5698 0.5698 0.5352 0.0628 0.4065 0.4065 0.3658 0.3658 0.1715 0.1676 0.1657 0.1659 0.1944 0.2078 0.3208 0.3166 0.3052 0.2912 0.2719 0.2427 0.2465 0.2637 0.2519 0.2558 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.60863201 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406312.82643141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95492497 PAW double counting = 61629.72698769 -60008.05507301 entropy T*S EENTRO = -0.00042988 eigenvalues EBANDS = -2530.20093958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96556128 eV energy without entropy = -417.96513139 energy(sigma->0) = -417.96541798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4413 total energy-change (2. order) :-0.2349521E-03 (-0.1216480E-06) number of electron 674.0000011 magnetization 0.0004345 augmentation part 200.2307898 magnetization 0.0015711 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.117406 electrons x Angstroem Tr[quadrupol] -14238.905418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -9.696308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51399E-03 rms(broyden)= 0.51334E-03 rms(prec ) = 0.64162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 24.2563 11.9884 4.2918 3.0276 2.1088 2.1088 2.1028 1.5051 1.5051 1.2780 1.2780 1.0778 1.0778 0.8246 0.7313 0.7313 0.7442 0.6218 0.6218 0.5526 0.5526 0.0558 0.4932 0.4018 0.3849 0.3618 0.3523 0.1715 0.1676 0.1657 0.1659 0.1944 0.2078 0.3191 0.3135 0.3050 0.2921 0.2717 0.2636 0.2427 0.2590 0.2465 0.2489 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.95567184 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406312.93076095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95510512 PAW double counting = 61629.62201763 -60007.94967698 entropy T*S EENTRO = -0.00043005 eigenvalues EBANDS = -2530.44449080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96579623 eV energy without entropy = -417.96536618 energy(sigma->0) = -417.96565288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4775 total energy-change (2. order) :-0.3724656E-03 (-0.1491193E-06) number of electron 674.0000011 magnetization 0.0001439 augmentation part 200.2307503 magnetization 0.0018504 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.117538 electrons x Angstroem Tr[quadrupol] -14238.920317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -9.356539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40313E-03 rms(broyden)= 0.40230E-03 rms(prec ) = 0.42091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5604 21.4474 11.7587 4.3902 2.8435 2.2936 1.9799 1.6190 1.6190 1.4756 1.2912 0.9660 0.7992 0.7889 0.7889 0.6138 0.6138 0.0476 0.5798 0.5577 0.5091 0.4222 0.3969 0.3659 0.3587 0.1945 0.1714 0.1675 0.1657 0.1659 0.3358 0.3076 0.3076 0.3021 0.2729 0.2639 0.2570 0.2386 0.2495 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.29544038 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.03954428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95506916 PAW double counting = 61629.56499149 -60007.89319213 entropy T*S EENTRO = -0.00042966 eigenvalues EBANDS = -2530.67527161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96616869 eV energy without entropy = -417.96573904 energy(sigma->0) = -417.96602548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3844 total energy-change (2. order) :-0.3348091E-03 (-0.1005718E-06) number of electron 674.0000011 magnetization 0.0000661 augmentation part 200.2307657 magnetization 0.0013876 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.117303 electrons x Angstroem Tr[quadrupol] -14238.953527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -8.637871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58766E-03 rms(broyden)= 0.58709E-03 rms(prec ) = 0.77805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 21.4365 11.7842 4.4289 3.1531 2.2850 2.1325 1.6421 1.6421 1.4210 1.4210 1.0195 0.8747 0.8747 0.7778 0.6337 0.6337 0.0526 0.6190 0.5409 0.5409 0.4221 0.4038 0.4038 0.1714 0.1675 0.1656 0.1659 0.1945 0.3697 0.3396 0.3396 0.3041 0.3041 0.3052 0.2729 0.2640 0.2379 0.2566 0.2498 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01410951 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.12141965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95491430 PAW double counting = 61629.63687872 -60007.96631819 entropy T*S EENTRO = -0.00042975 eigenvalues EBANDS = -2531.31100640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96650350 eV energy without entropy = -417.96607375 energy(sigma->0) = -417.96636025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) :-0.2249035E-03 (-0.7264864E-07) number of electron 674.0000011 magnetization 0.0006012 augmentation part 200.2307458 magnetization 0.0016489 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.117216 electrons x Angstroem Tr[quadrupol] -14238.986452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -7.932006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43078E-03 rms(broyden)= 0.43003E-03 rms(prec ) = 0.55112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 21.4406 11.8081 4.6602 3.4455 2.2547 2.2547 1.6580 1.6580 1.4911 1.4911 1.1044 0.8980 0.8980 0.7855 0.6491 0.6491 0.6369 0.5760 0.5482 0.0507 0.4843 0.4233 0.4005 0.3694 0.3574 0.1944 0.1715 0.1676 0.1656 0.1660 0.3346 0.3207 0.3069 0.2986 0.2986 0.2373 0.2725 0.2640 0.2563 0.2498 0.2451 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71997488 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.18701152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95492150 PAW double counting = 61629.66034950 -60007.99026456 entropy T*S EENTRO = -0.00042897 eigenvalues EBANDS = -2531.95103717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96672841 eV energy without entropy = -417.96629944 energy(sigma->0) = -417.96658542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4033 total energy-change (2. order) :-0.2011239E-03 (-0.8707082E-07) number of electron 674.0000011 magnetization 0.0001807 augmentation part 200.2307095 magnetization 0.0008132 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.117184 electrons x Angstroem Tr[quadrupol] -14239.019418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -7.230531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27463E-03 rms(broyden)= 0.27344E-03 rms(prec ) = 0.32740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 21.4218 11.7981 5.3524 3.5568 2.3164 2.3164 1.6342 1.6342 1.5824 1.5824 1.2400 0.9351 0.9351 0.8054 0.7276 0.6390 0.6390 0.6356 0.5740 0.0511 0.5076 0.4536 0.4237 0.3952 0.3687 0.3554 0.1945 0.1715 0.1657 0.1660 0.1676 0.3345 0.3130 0.3065 0.2976 0.2803 0.2372 0.2711 0.2639 0.2556 0.2492 0.2453 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42145019 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.25572017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95498655 PAW double counting = 61629.68181543 -60008.01206845 entropy T*S EENTRO = -0.00043011 eigenvalues EBANDS = -2532.58373091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96692953 eV energy without entropy = -417.96649942 energy(sigma->0) = -417.96678616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3431 total energy-change (2. order) :-0.1373523E-03 (-0.4620045E-07) number of electron 674.0000011 magnetization 0.0001063 augmentation part 200.2306961 magnetization 0.0006589 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.117041 electrons x Angstroem Tr[quadrupol] -14239.052727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -6.523327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25391E-03 rms(broyden)= 0.25263E-03 rms(prec ) = 0.30880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 21.5504 11.7818 6.1934 3.6842 2.4245 2.2974 1.8726 1.6493 1.6493 1.4151 1.4151 0.9426 0.9426 0.8568 0.7893 0.6526 0.6526 0.6317 0.0508 0.5907 0.5546 0.4794 0.4231 0.3996 0.1715 0.1676 0.1657 0.1660 0.1947 0.3693 0.3519 0.3519 0.3317 0.3067 0.3011 0.3011 0.2361 0.2447 0.2453 0.2491 0.2557 0.2756 0.2628 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12865522 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.28685883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95496793 PAW double counting = 61629.67969851 -60008.01002392 entropy T*S EENTRO = -0.00043198 eigenvalues EBANDS = -2533.25984175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96706688 eV energy without entropy = -417.96663490 energy(sigma->0) = -417.96692289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) :-0.8616346E-04 (-0.5051554E-07) number of electron 674.0000011 magnetization -0.0012197 augmentation part 200.2306769 magnetization -0.0008185 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.116943 electrons x Angstroem Tr[quadrupol] -14239.086604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -5.820026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21838E-03 rms(broyden)= 0.21690E-03 rms(prec ) = 0.27617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 12.0036 6.7301 6.7301 3.5557 2.3506 2.3506 1.7492 1.4519 1.4519 0.9420 0.9420 1.0074 0.8362 0.8362 0.7855 0.6411 0.5871 0.5871 0.0553 0.5188 0.4738 0.4197 0.3793 0.3657 0.3443 0.1714 0.1675 0.1657 0.1658 0.3281 0.3084 0.2961 0.2824 0.2726 0.2627 0.2571 0.2396 0.2489 0.2473 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83195691 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.30706542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95497611 PAW double counting = 61629.66620190 -60007.99644820 entropy T*S EENTRO = -0.00043149 eigenvalues EBANDS = -2533.94311080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96715305 eV energy without entropy = -417.96672155 energy(sigma->0) = -417.96700922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3242 total energy-change (2. order) :-0.7060969E-04 (-0.4348309E-07) number of electron 674.0000011 magnetization -0.0015206 augmentation part 200.2306835 magnetization -0.0009052 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.116864 electrons x Angstroem Tr[quadrupol] -14239.102598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -5.467430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14818E-03 rms(broyden)= 0.14598E-03 rms(prec ) = 0.17086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 12.0547 7.1835 7.1835 3.7172 2.4810 2.2981 1.8033 1.5187 1.5187 1.0191 1.0191 0.9516 0.9516 0.8068 0.8068 0.6941 0.6016 0.5582 0.5320 0.5320 0.0598 0.4243 0.4085 0.3760 0.3638 0.3445 0.1714 0.1675 0.1658 0.1658 0.3279 0.3071 0.2959 0.2787 0.2712 0.2628 0.2368 0.2519 0.2421 0.2465 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18455391 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.29366878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95484871 PAW double counting = 61629.64522086 -60007.97525923 entropy T*S EENTRO = -0.00043182 eigenvalues EBANDS = -2534.30925525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96722366 eV energy without entropy = -417.96679184 energy(sigma->0) = -417.96707972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3184 total energy-change (2. order) :-0.4004317E-04 (-0.4007968E-07) number of electron 674.0000011 magnetization -0.0008259 augmentation part 200.2306850 magnetization -0.0002492 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.116835 electrons x Angstroem Tr[quadrupol] -14239.136601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -4.768862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93606E-04 rms(broyden)= 0.90078E-04 rms(prec ) = 0.10445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 12.1657 7.9801 7.2505 3.7119 2.5922 2.2589 1.9011 1.5952 1.4130 1.1219 1.1219 0.9970 0.9970 0.8126 0.8126 0.7524 0.0650 0.6173 0.5677 0.5677 0.5100 0.5100 0.4179 0.3838 0.1715 0.1676 0.1657 0.1658 0.3636 0.3448 0.3268 0.3152 0.3033 0.2948 0.2787 0.2710 0.2627 0.2362 0.2507 0.2416 0.2462 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88312149 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.28140486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95476724 PAW double counting = 61629.63702857 -60007.96691538 entropy T*S EENTRO = -0.00043264 eigenvalues EBANDS = -2535.02019607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96726370 eV energy without entropy = -417.96683106 energy(sigma->0) = -417.96711949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2732 total energy-change (2. order) :-0.1178166E-04 (-0.1873253E-07) number of electron 674.0000011 magnetization -0.0003102 augmentation part 200.2306814 magnetization 0.0000091 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116849 electrons x Angstroem Tr[quadrupol] -14239.171617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -4.072201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59358E-04 rms(broyden)= 0.53634E-04 rms(prec ) = 0.58462E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 12.1967 9.0726 6.5303 3.7732 2.6866 2.2377 2.1574 1.5684 1.5684 1.0844 1.0844 0.9935 0.9935 0.8355 0.8355 0.7782 0.6351 0.6131 0.5680 0.5249 0.5249 0.0675 0.4080 0.4080 0.1714 0.1653 0.1658 0.1676 0.3806 0.3659 0.3502 0.3288 0.2220 0.3092 0.2955 0.2373 0.2787 0.2722 0.2688 0.2631 0.2478 0.2455 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57978281 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.28513146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95477693 PAW double counting = 61629.63402200 -60007.96382572 entropy T*S EENTRO = -0.00043169 eigenvalues EBANDS = -2535.71323629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96727548 eV energy without entropy = -417.96684379 energy(sigma->0) = -417.96713158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.8102368E-05 (-0.1467354E-07) number of electron 674.0000011 magnetization -0.0003102 augmentation part 200.2306814 magnetization 0.0000091 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.116866 electrons x Angstroem Tr[quadrupol] -14239.206579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -3.375396 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27658724 Ewald energy TEWEN = 356402.87613463 -Hartree energ DENC = -406313.27933271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95476282 PAW double counting = 61629.64051134 -60007.97026925 entropy T*S EENTRO = -0.00043248 eigenvalues EBANDS = -2536.41587849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96728358 eV energy without entropy = -417.96685110 energy(sigma->0) = -417.96713942 -------------------------------------------------------------------------------------------------------- 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 -73.8365 2 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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) -37.79833 E6 (eV) : -19.9961 E8 (eV) : -17.8023 % 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 391842.25985391671.69536************ -254.12787 -160.20622 117.57748 Hartree402157.90180401993.97312************ -212.14399 -137.48362 84.03525 E(xc) -2991.28883 -2991.21469 -3009.52982 -0.14039 -0.13971 0.11536 Local ************************812794.27922 464.04360 302.85819 -195.50191 n-local 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-.185E+02 -.317E-04 -.520E-04 0.243E-03 ----------------------------------------------------------------------------------------------- -.332E+02 -.992E+01 0.260E+02 0.455E-12 -.540E-12 -.186E-10 0.332E+02 0.992E+01 -.258E+02 0.338E-04 -.488E-03 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96272 6.34841 0.04179 0.001806 0.003453 0.003252 9.57870 8.75132 0.04013 0.003892 -0.000021 0.010015 8.19287 6.35123 0.06063 0.004029 -0.000572 0.010938 6.80700 8.74917 0.06164 0.004081 0.004361 0.006412 12.34723 3.94816 0.03625 0.002251 0.001853 -0.001022 10.96470 1.54865 0.04307 -0.001735 0.002878 -0.000394 9.57967 3.94950 0.04739 0.001565 -0.000748 0.003959 2.64849 1.54895 0.03104 0.000100 0.001170 0.004247 15.12373 8.75013 0.06277 -0.004309 0.001069 0.005338 13.73558 6.35161 0.04740 0.000659 -0.002913 0.007367 12.34882 8.75055 0.04828 -0.000303 0.000237 0.002632 5.42290 6.35124 0.06168 -0.001640 0.000930 0.007441 8.19389 1.54884 0.04563 0.002580 0.000770 0.006524 6.80980 3.94998 0.05746 -0.001923 0.000784 -0.000558 5.42113 1.54757 0.04700 0.000870 0.003635 -0.004193 4.03565 3.94835 0.04337 -0.001705 0.004162 -0.004264 12.34806 7.14496 2.33899 -0.000444 -0.006121 -0.001380 10.95903 4.74172 2.34258 0.009490 -0.005874 -0.013518 9.57652 7.14978 2.34403 -0.001256 -0.006661 -0.001848 13.73356 4.74450 2.32909 -0.005863 -0.012724 -0.011013 10.96220 9.54428 2.34468 0.003388 0.006183 -0.013576 4.03261 2.34215 2.33246 0.000437 0.005047 -0.013633 8.19414 9.54497 2.33868 -0.005364 0.002379 -0.006359 12.34352 2.33625 2.33153 0.009004 0.009367 -0.001420 8.18791 4.74865 2.35740 -0.008066 -0.009355 -0.006658 6.80057 7.14166 2.37474 -0.000047 -0.006880 -0.020241 5.41907 4.74490 2.35158 -0.006129 -0.016897 -0.010659 15.12393 7.14175 2.36276 -0.006859 -0.004571 -0.015015 9.57861 2.33940 2.34324 -0.009301 0.001780 0.000057 13.73286 9.54280 2.34745 -0.001220 -0.006694 -0.003178 6.80673 2.34221 2.34388 -0.012996 0.002184 -0.004758 16.50758 9.53157 2.36123 -0.006661 -0.001558 -0.007686 5.42100 3.12776 4.59429 -0.002331 -0.002265 0.024712 4.02565 5.52845 4.60012 0.015208 0.009578 0.058904 2.62663 3.12904 4.57464 0.011313 -0.002330 0.026066 12.33685 5.52989 4.58721 0.005197 -0.006392 0.014513 6.81044 0.73997 4.60262 -0.008929 -0.012979 0.020436 10.96039 7.93506 4.59967 -0.009711 -0.009805 0.020872 4.02853 0.73728 4.59644 -0.006248 -0.013251 0.009880 13.73034 7.94155 4.60376 -0.000448 -0.013028 0.020386 9.57190 5.53295 4.60857 -0.010952 -0.007500 0.012323 8.20020 3.13712 4.60528 -0.028476 -0.004373 0.019127 6.79441 5.53238 4.63335 -0.014552 0.014779 0.072771 10.95314 3.13243 4.60958 0.006992 -0.010585 0.005364 8.19026 7.93945 4.61023 -0.006192 -0.022286 0.035235 1.25319 0.72868 4.60121 -0.010755 0.003174 0.008658 5.41633 7.91503 4.65722 -0.002238 -0.023054 0.034232 9.58008 0.73403 4.60472 -0.007086 -0.014149 0.017473 6.81075 3.88943 6.90443 -0.017641 0.027445 -0.018276 5.41365 1.51188 6.90319 -0.006602 -0.001120 -0.038757 4.00337 3.88352 6.85049 0.021376 0.027913 0.009378 8.19099 1.52263 6.91818 -0.022711 -0.016507 -0.015978 5.40694 6.29915 6.95132 -0.016773 0.017235 0.028664 15.10340 8.74049 6.91262 0.003274 -0.018741 -0.035384 13.69536 6.32680 6.86772 0.021974 -0.020307 -0.005000 12.33800 8.73094 6.90373 -0.005735 -0.014106 -0.023026 2.63402 1.51550 6.89912 0.005079 0.006087 -0.028924 12.33132 3.92276 6.90326 0.007480 -0.012390 -0.041326 10.95644 1.52769 6.91456 -0.007332 -0.018455 -0.018766 9.57267 3.92389 6.94197 -0.011803 -0.012109 -0.043769 9.56992 8.72424 6.90545 -0.009136 -0.013045 -0.022901 8.20101 6.32254 6.91828 -0.019869 -0.025819 0.010618 6.80839 8.73420 6.92069 -0.009178 -0.023105 -0.029910 10.94936 6.32685 6.90867 0.005997 -0.016532 -0.030239 8.76256 3.17692 9.23543 0.047472 -0.128136 -0.156536 8.32601 5.66948 9.06037 0.006493 0.096167 0.110023 5.60502 5.17598 9.47736 -0.043105 0.126069 -0.048473 5.38674 6.73207 9.60039 0.146431 0.475248 0.202421 8.34020 5.72935 10.08113 0.044066 0.032433 -0.217576 5.07581 5.96239 9.10514 -0.028248 -0.319927 0.006890 8.84067 3.25603 10.23056 -0.225357 0.126693 -0.133160 6.46197 4.10186 10.31823 0.097531 -0.100136 -0.329456 7.83523 4.38545 10.80666 0.117197 -0.051042 0.541703 ----------------------------------------------------------------------------------- total drift: 0.000140 -0.000417 -0.002852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7656166846 eV energy without entropy= -455.7651842062 energy(sigma->0) = -455.76547253 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 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 7.195 7.833 19 0.365 0.272 7.198 7.835 20 0.364 0.273 7.200 7.837 21 0.366 0.273 7.197 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.836 24 0.365 0.272 7.196 7.833 25 0.364 0.271 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.274 7.196 7.836 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 7.837 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.271 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.215 7.802 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.355 0.242 7.164 7.761 54 0.374 0.212 7.210 7.796 55 0.374 0.212 7.211 7.797 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.375 0.214 7.203 7.792 59 0.376 0.215 7.201 7.792 60 0.378 0.219 7.209 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.221 7.217 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.128 0.626 0.331 2.085 66 1.110 0.627 0.314 2.052 67 1.111 0.706 0.329 2.146 68 1.185 0.635 0.359 2.180 69 0.151 0.633 0.000 0.784 70 0.147 0.641 0.000 0.788 71 0.151 0.633 0.000 0.784 72 0.152 0.630 0.000 0.782 73 0.517 0.674 0.101 1.292 -------------------------------------------------- tot 29.33 21.41 462.26 513.00 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): 5188.439 User time (sec): 4206.116 System time (sec): 982.323 Elapsed time (sec): 5198.993 Maximum memory used (kb): 206856. Average memory used (kb): N/A Minor page faults: 511877 Major page faults: 7 Voluntary context switches: 2924