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 06:34:12 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 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 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 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 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 27 2.77 31 2.77 39 2.78 24 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78 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 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.78 12 2.80 14 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 24 2.76 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 2.79 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 22 2.77 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 48 2.77 21 2.77 42 2.77 38 2.78 39 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 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 48 2.79 28 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) 0.658208640 0.661189270 0.001440390 0.408244280 0.911451290 0.001383280 0.408231270 0.661481880 0.002089010 0.158356810 0.911228550 0.002123750 0.908079990 0.411202890 0.001249480 0.908333810 0.161293870 0.001484600 0.658385310 0.411341980 0.001633100 0.158226210 0.161324680 0.001070350 0.908447330 0.911327560 0.002162900 0.908144200 0.661522000 0.001633210 0.658138690 0.911371330 0.001663470 0.158388050 0.661483240 0.002125160 0.658407050 0.161314070 0.001573070 0.408526330 0.411392940 0.001979290 0.408379760 0.161182320 0.001618640 0.158392900 0.411223960 0.001493760 0.741681680 0.744147930 0.080505900 0.741545820 0.493850500 0.080628850 0.491448180 0.744647980 0.080679240 0.991650290 0.494137630 0.080163300 0.491736660 0.994039480 0.080700700 0.241761440 0.243936540 0.080279710 0.242030170 0.994109950 0.080495480 0.991684680 0.243323600 0.080249390 0.491240950 0.494570820 0.081138450 0.241489790 0.743806550 0.081734220 0.241695660 0.494178420 0.080936420 0.992218760 0.743816790 0.081322050 0.742135710 0.243649070 0.080652370 0.741718190 0.993883990 0.080797340 0.491975290 0.243941860 0.080673570 0.992570760 0.992715720 0.081271530 0.326082090 0.325756340 0.158137490 0.075210870 0.575792310 0.158342350 0.073970810 0.325889140 0.157460950 0.824775040 0.575938260 0.157893270 0.575746710 0.077065940 0.158425350 0.575373470 0.826436120 0.158323460 0.324967910 0.076786330 0.158211550 0.824875920 0.827112110 0.158463820 0.575223380 0.576257960 0.158629030 0.576262090 0.326731520 0.158515880 0.324735180 0.576199430 0.159486200 0.824821120 0.326239700 0.158662710 0.325291040 0.826889090 0.158688020 0.075087400 0.075891860 0.158375940 0.076361360 0.824349590 0.160305140 0.825870970 0.076444940 0.158497370 0.411761810 0.405092020 0.237653520 0.409565280 0.157459500 0.237609310 0.158855350 0.404477580 0.235798090 0.659509670 0.158577080 0.238126610 0.159658060 0.656068330 0.239263940 0.907119770 0.910317970 0.237934900 0.905815670 0.658933240 0.236390060 0.658183600 0.909327330 0.237629010 0.158662230 0.157839900 0.237469750 0.907968830 0.408554970 0.237611720 0.908681340 0.159106230 0.238002620 0.659089310 0.408672050 0.238943130 0.408861020 0.908627750 0.237688350 0.410455330 0.658494480 0.238126200 0.159264470 0.909661900 0.238212390 0.658127790 0.658939910 0.237798590 0.624878260 0.330867690 0.317867900 0.455727110 0.590476890 0.311831730 0.236040770 0.539038390 0.326227480 0.135245860 0.701154010 0.330461580 0.453873570 0.596607850 0.347002890 0.147324810 0.620938400 0.313413130 0.627787410 0.339184080 0.352166570 0.369328400 0.427344780 0.355178570 0.478248440 0.456687820 0.372002810 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) 0.65820864 0.66118927 0.00144039 0.40824428 0.91145129 0.00138328 0.40823127 0.66148188 0.00208901 0.15835681 0.91122855 0.00212375 0.90807999 0.41120289 0.00124948 0.90833381 0.16129387 0.00148460 0.65838531 0.41134198 0.00163310 0.15822621 0.16132468 0.00107035 0.90844733 0.91132756 0.00216290 0.90814420 0.66152200 0.00163321 0.65813869 0.91137133 0.00166347 0.15838805 0.66148324 0.00212516 0.65840705 0.16131407 0.00157307 0.40852633 0.41139294 0.00197929 0.40837976 0.16118232 0.00161864 0.15839290 0.41122396 0.00149376 0.74168168 0.74414793 0.08050590 0.74154582 0.49385050 0.08062885 0.49144818 0.74464798 0.08067924 0.99165029 0.49413763 0.08016330 0.49173666 0.99403948 0.08070070 0.24176144 0.24393654 0.08027971 0.24203017 0.99410995 0.08049548 0.99168468 0.24332360 0.08024939 0.49124095 0.49457082 0.08113845 0.24148979 0.74380655 0.08173422 0.24169566 0.49417842 0.08093642 0.99221876 0.74381679 0.08132205 0.74213571 0.24364907 0.08065237 0.74171819 0.99388399 0.08079734 0.49197529 0.24394186 0.08067357 0.99257076 0.99271572 0.08127153 0.32608209 0.32575634 0.15813749 0.07521087 0.57579231 0.15834235 0.07397081 0.32588914 0.15746095 0.82477504 0.57593826 0.15789327 0.57574671 0.07706594 0.15842535 0.57537347 0.82643612 0.15832346 0.32496791 0.07678633 0.15821155 0.82487592 0.82711211 0.15846382 0.57522338 0.57625796 0.15862903 0.57626209 0.32673152 0.15851588 0.32473518 0.57619943 0.15948620 0.82482112 0.32623970 0.15866271 0.32529104 0.82688909 0.15868802 0.07508740 0.07589186 0.15837594 0.07636136 0.82434959 0.16030514 0.82587097 0.07644494 0.15849737 0.41176181 0.40509202 0.23765352 0.40956528 0.15745950 0.23760931 0.15885535 0.40447758 0.23579809 0.65950967 0.15857708 0.23812661 0.15965806 0.65606833 0.23926394 0.90711977 0.91031797 0.23793490 0.90581567 0.65893324 0.23639006 0.65818360 0.90932733 0.23762901 0.15866223 0.15783990 0.23746975 0.90796883 0.40855497 0.23761172 0.90868134 0.15910623 0.23800262 0.65908931 0.40867205 0.23894313 0.40886102 0.90862775 0.23768835 0.41045533 0.65849448 0.23812620 0.15926447 0.90966190 0.23821239 0.65812779 0.65893991 0.23779859 0.62487826 0.33086769 0.31786790 0.45572711 0.59047689 0.31183173 0.23604077 0.53903839 0.32622748 0.13524586 0.70115401 0.33046158 0.45387357 0.59660785 0.34700289 0.14732481 0.62093840 0.31341313 0.62778741 0.33918408 0.35216657 0.36932840 0.42734478 0.35517857 0.47824844 0.45668782 0.37200281 position of ions in cartesian coordinates (Angst): 10.96276104 6.34843255 0.04184681 9.57874624 8.75133233 0.04018762 8.19290942 6.35124205 0.06069078 6.80703451 8.74919368 0.06170006 12.34727265 3.94817933 0.03630041 10.96472891 1.54866889 0.04313121 9.57970415 3.94951481 0.04744550 2.64853298 1.54896471 0.03109625 15.12376073 8.75014433 0.06283746 13.73561567 6.35162726 0.04744869 12.34885691 8.75056459 0.04832782 5.42293057 6.35125511 0.06174103 8.19392830 1.54886284 0.04570148 6.80982553 3.95000410 0.05750315 5.42117080 1.54759784 0.04702540 4.03568488 3.94838164 0.04339733 12.34809522 7.14496310 2.33889068 10.95907801 4.74172333 2.34246267 9.57655385 7.14976435 2.34392662 13.73355254 4.74448022 2.32893732 10.96224116 9.54430580 2.34455009 4.03263419 2.34216546 2.33231931 8.19416134 9.54498242 2.33858795 12.34355913 2.33628029 2.33143844 8.18796642 4.74863951 2.35726778 6.80062616 7.14168533 2.37457634 5.41910790 4.74487187 2.35139832 15.12393871 7.14178365 2.36260180 9.57863929 2.33940530 2.34314598 13.73289903 9.54281286 2.34735771 6.80675921 2.34221654 2.34376190 16.50759973 9.53159567 2.36113408 5.42105253 3.12776121 4.59427571 4.02573036 5.52849056 4.60022739 2.62665656 3.12903629 4.57462059 12.33688120 5.52989191 4.58718053 6.81045633 0.73995139 4.60263874 10.96041336 7.93505612 4.59967859 4.02854726 0.73726671 4.59642733 13.73036898 7.94154666 4.60375639 9.57189955 5.53296152 4.60855614 8.20017862 3.13712444 4.60526886 6.79443788 5.53239954 4.63345899 10.95320094 3.13240221 4.60953462 8.19028589 7.93940532 4.61026994 1.25318900 0.72867842 4.60120326 5.41635024 7.91502222 4.65725118 9.58011610 0.73398884 4.60473110 6.81076814 3.88950559 6.90440828 5.41367728 1.51185305 6.90312387 4.00341381 3.88360603 6.85050356 8.19098058 1.52258353 6.91815268 5.40699377 6.29926366 6.95119487 15.10344559 8.74045071 6.91258305 13.69544883 6.32677119 6.86770172 12.33802402 8.73093905 6.90369620 2.63404939 1.51550547 6.89906932 12.33136162 3.92275523 6.90319389 10.95645487 1.52766419 6.91455048 9.57270871 3.92387938 6.94187456 9.56993183 8.72422201 6.90542017 8.20100685 6.32255842 6.91814077 6.80841300 8.73415144 6.92064480 10.94939546 6.32683523 6.90862291 8.76210980 3.17683802 9.23482960 8.32587846 5.66948509 9.05946429 5.60509165 5.17559648 9.47769557 5.38626834 6.73215543 9.60070639 8.33931511 5.72835172 10.08127137 5.07551532 5.96196237 9.10540778 8.84046473 3.25668814 10.23128873 6.46367027 4.10316627 10.31879460 7.83391732 4.38490452 10.80757937 -------------------------------------------------------------------------------------------------------- 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) : 0.4231911E+04 (-0.2539364E+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] -14238.675897 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 = 1353.65858005 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406888.59656259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22579021 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00143423 eigenvalues EBANDS = 2477.04790976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.91100542 eV energy without entropy = 4231.91243965 energy(sigma->0) = 4231.91148349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4336103E+04 (-0.3932230E+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] -14238.675897 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 = 1353.65858005 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406888.59656259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22579021 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00054519 eigenvalues EBANDS = -1859.05611012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.19212543 eV energy without entropy = -104.19158023 energy(sigma->0) = -104.19194369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3226133E+03 (-0.3020038E+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] -14238.675897 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 = 1353.65858005 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406888.59656259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22579021 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00853953 eigenvalues EBANDS = -2181.67849877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.80542935 eV energy without entropy = -426.81396888 energy(sigma->0) = -426.80827586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8478674E+01 (-0.8370609E+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] -14238.675897 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 = 1353.65858005 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406888.59656259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22579021 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01163815 eigenvalues EBANDS = -2190.16027168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28410364 eV energy without entropy = -435.29574179 energy(sigma->0) = -435.28798302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2943490E+00 (-0.2933435E+00) number of electron 674.0000010 magnetization 69.7827061 augmentation part 188.6795671 magnetization 54.6276741 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.675897 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) = 0.99424E+01 rms(broyden)= 0.99421E+01 rms(prec ) = 0.10009E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858005 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406888.59656259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22579021 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01189686 eigenvalues EBANDS = -2190.45487944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57845269 eV energy without entropy = -435.59034955 energy(sigma->0) = -435.58241831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5665230E+02 (-0.1141088E+02) number of electron 674.0000011 magnetization 66.4029363 augmentation part 198.5236045 magnetization 48.1160131 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.053523 electrons x Angstroem Tr[quadrupol] -14229.621925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 0.428054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67423E+01 rms(broyden)= 0.67421E+01 rms(prec ) = 0.69259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08035384 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406160.03471478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.66147703 PAW double counting = 52081.76687784 -50372.93845438 entropy T*S EENTRO = 0.00519251 eigenvalues EBANDS = -2780.19168642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.92615583 eV energy without entropy = -378.93134835 energy(sigma->0) = -378.92788667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9902 total energy-change (2. order) :-0.1170784E+03 (-0.1580284E+02) number of electron 674.0000010 magnetization 63.2875500 augmentation part 194.5571232 magnetization 52.7839043 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.701518 electrons x Angstroem Tr[quadrupol] -14253.452853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014397 eV added-field ion interaction -16.075735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89660E+01 rms(broyden)= 0.89658E+01 rms(prec ) = 0.99946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 1.4204 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.56225074 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406980.81407603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.81191321 PAW double counting = 57302.03359801 -55639.62207195 entropy T*S EENTRO = 0.00155534 eigenvalues EBANDS = -1999.70254969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.00458185 eV energy without entropy = -496.00613719 energy(sigma->0) = -496.00510030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9835 total energy-change (2. order) : 0.1086038E+03 (-0.5832565E+01) number of electron 674.0000010 magnetization 61.5281979 augmentation part 201.4050548 magnetization 46.6032363 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.395808 electrons x Angstroem Tr[quadrupol] -14241.608858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004583 eV added-field ion interaction 7.889240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36893E+01 rms(broyden)= 0.36891E+01 rms(prec ) = 0.44533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 1.8634 0.5994 0.3141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53703993 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406389.01516609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.09067000 PAW double counting = 60504.73686701 -58877.01522416 entropy T*S EENTRO = -0.01105782 eigenvalues EBANDS = -2477.44871019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.40078280 eV energy without entropy = -387.38972498 energy(sigma->0) = -387.39709686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.1394623E+03 (-0.5091204E+01) number of electron 674.0000011 magnetization 59.4707022 augmentation part 196.6664383 magnetization 46.8468433 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -3.443520 electrons x Angstroem Tr[quadrupol] -14236.108472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.346903 eV added-field ion interaction -27.539596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91652E+01 rms(broyden)= 0.91649E+01 rms(prec ) = 0.12710E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 2.1735 0.7310 0.3129 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.76588430 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406308.50280535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92480929 PAW double counting = 61303.46240589 -59679.91589319 entropy T*S EENTRO = 0.00458021 eigenvalues EBANDS = -2656.32688494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.86310527 eV energy without entropy = -526.86768548 energy(sigma->0) = -526.86463200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) : 0.1389982E+03 (-0.3619536E+01) number of electron 674.0000011 magnetization 58.1146466 augmentation part 201.4518468 magnetization 40.7013836 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.655344 electrons x Angstroem Tr[quadrupol] -14242.680925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012564 eV added-field ion interaction 11.107021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37582E+01 rms(broyden)= 0.37579E+01 rms(prec ) = 0.41360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7482 2.2418 0.7476 0.3797 0.2635 0.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.74683968 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406435.94595627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.42196901 PAW double counting = 62244.70879956 -60629.85917375 entropy T*S EENTRO = 0.00693120 eigenvalues EBANDS = -2424.66906943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.86486147 eV energy without entropy = -387.87179268 energy(sigma->0) = -387.86717187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9770 total energy-change (2. order) : 0.1277842E+02 (-0.7276864E+00) number of electron 674.0000011 magnetization 57.3696748 augmentation part 201.3870377 magnetization 40.7924402 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.072821 electrons x Angstroem Tr[quadrupol] -14242.152595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -0.582385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19416E+01 rms(broyden)= 0.19416E+01 rms(prec ) = 0.21668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.9979 0.7303 0.7303 0.3254 0.3254 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06984344 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406440.81605956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.18628664 PAW double counting = 62502.14800716 -60888.28238238 entropy T*S EENTRO = -0.00371056 eigenvalues EBANDS = -2393.11322829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08644503 eV energy without entropy = -375.08273447 energy(sigma->0) = -375.08520818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) :-0.4059405E+01 (-0.5623281E+00) number of electron 674.0000011 magnetization 56.2876167 augmentation part 201.0048991 magnetization 39.9382518 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.185161 electrons x Angstroem Tr[quadrupol] -14241.035579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001003 eV added-field ion interaction -2.033281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14303E+01 rms(broyden)= 0.14302E+01 rms(prec ) = 0.15371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 1.9671 0.7921 0.7921 0.5124 0.2979 0.2979 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61809921 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406432.12930133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11719644 PAW double counting = 61938.62009283 -60316.93375750 entropy T*S EENTRO = -0.00732035 eigenvalues EBANDS = -2409.15565797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.14585016 eV energy without entropy = -379.13852980 energy(sigma->0) = -379.14341004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.2667086E+01 (-0.1833027E+00) number of electron 674.0000011 magnetization 54.2352403 augmentation part 200.8260790 magnetization 38.4383903 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.129085 electrons x Angstroem Tr[quadrupol] -14241.794898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -1.032363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12862E+01 rms(broyden)= 0.12861E+01 rms(prec ) = 0.13561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 2.0554 0.8868 0.7542 0.7542 0.3328 0.3328 0.1071 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61953314 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406457.23911198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.80583539 PAW double counting = 61917.01595828 -60294.37140847 entropy T*S EENTRO = -0.00706326 eigenvalues EBANDS = -2386.36147801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81293640 eV energy without entropy = -381.80587313 energy(sigma->0) = -381.81058198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.1504152E+01 (-0.7127588E-01) number of electron 674.0000011 magnetization 52.2367008 augmentation part 200.6100986 magnetization 36.4196510 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.087336 electrons x Angstroem Tr[quadrupol] -14243.178172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -0.177315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10593E+01 rms(broyden)= 0.10592E+01 rms(prec ) = 0.11167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.1362 1.0156 0.7765 0.7765 0.5188 0.1071 0.3044 0.3044 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47484500 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406507.21567728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.36385245 PAW double counting = 62082.03607116 -60460.61769640 entropy T*S EENTRO = -0.00899122 eigenvalues EBANDS = -2336.07429113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31708889 eV energy without entropy = -383.30809767 energy(sigma->0) = -383.31409182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.2033119E+01 (-0.5373222E-01) number of electron 674.0000011 magnetization 48.8766582 augmentation part 200.4974712 magnetization 33.0139744 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.092864 electrons x Angstroem Tr[quadrupol] -14244.248923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 0.365606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88267E+00 rms(broyden)= 0.88265E+00 rms(prec ) = 0.91836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 2.1519 1.0086 1.0086 0.7306 0.7306 0.1071 0.3101 0.3101 0.3187 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01773689 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406541.68984938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79434827 PAW double counting = 62155.41883820 -60534.85246554 entropy T*S EENTRO = -0.00335093 eigenvalues EBANDS = -2301.76026422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35020820 eV energy without entropy = -385.34685727 energy(sigma->0) = -385.34909122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.4799998E+01 (-0.1165601E+00) number of electron 674.0000011 magnetization 44.6942359 augmentation part 200.3787273 magnetization 29.7612395 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.106187 electrons x Angstroem Tr[quadrupol] -14245.246281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 0.734876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82348E+00 rms(broyden)= 0.82346E+00 rms(prec ) = 0.86758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 1.8854 1.8854 1.1952 0.6245 0.6245 0.5952 0.1071 0.3161 0.3161 0.2668 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38692925 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406575.39922257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.94597916 PAW double counting = 62073.66551527 -60452.76757922 entropy T*S EENTRO = -0.00693682 eigenvalues EBANDS = -2270.69968960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.15020601 eV energy without entropy = -390.14326919 energy(sigma->0) = -390.14789374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11784 total energy-change (2. order) :-0.5319657E+01 (-0.1805327E+00) number of electron 674.0000011 magnetization 39.1615768 augmentation part 200.2331438 magnetization 25.1154683 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.190589 electrons x Angstroem Tr[quadrupol] -14245.707107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -6.642037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74175E+00 rms(broyden)= 0.74173E+00 rms(prec ) = 0.80692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 2.5822 2.5822 1.1060 0.6714 0.6714 0.7405 0.1071 0.3169 0.3169 0.3389 0.2568 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00928386 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406603.33689089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.87957626 PAW double counting = 61862.84910747 -60240.29382729 entropy T*S EENTRO = -0.01060968 eigenvalues EBANDS = -2239.29130149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.46986324 eV energy without entropy = -395.45925356 energy(sigma->0) = -395.46632668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12473 total energy-change (2. order) :-0.5981074E+01 (-0.3003990E+00) number of electron 674.0000011 magnetization 37.0638996 augmentation part 200.1087634 magnetization 25.1575512 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.254993 electrons x Angstroem Tr[quadrupol] -14246.254117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001902 eV added-field ion interaction -12.690554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79796E+00 rms(broyden)= 0.79794E+00 rms(prec ) = 0.85194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 2.9303 2.6260 1.0123 0.8861 0.6617 0.6617 0.1071 0.3344 0.3344 0.3546 0.2705 0.2332 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.95992660 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406623.35498811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.49774379 PAW double counting = 61617.87087504 -59993.09284523 entropy T*S EENTRO = -0.01726339 eigenvalues EBANDS = -2218.03918400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.45093678 eV energy without entropy = -401.43367339 energy(sigma->0) = -401.44518232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.1221687E+01 (-0.4645125E-01) number of electron 674.0000011 magnetization 35.0456287 augmentation part 200.0961528 magnetization 23.9068786 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.269344 electrons x Angstroem Tr[quadrupol] -14246.395461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002122 eV added-field ion interaction -15.012034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67373E+00 rms(broyden)= 0.67373E+00 rms(prec ) = 0.71248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 3.4309 2.4514 0.9891 0.9891 0.6327 0.6327 0.4555 0.4555 0.1071 0.3005 0.3005 0.2737 0.2116 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.63822657 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406626.51169854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.80999343 PAW double counting = 61588.58053692 -59963.56493937 entropy T*S EENTRO = -0.02151551 eigenvalues EBANDS = -2213.32802540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.67262338 eV energy without entropy = -402.65110787 energy(sigma->0) = -402.66545154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.1925616E+01 (-0.4508973E-01) number of electron 674.0000011 magnetization 28.4214657 augmentation part 200.0743096 magnetization 18.1465829 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.277206 electrons x Angstroem Tr[quadrupol] -14246.475756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002248 eV added-field ion interaction -16.277289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65427E+00 rms(broyden)= 0.65426E+00 rms(prec ) = 0.70011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 4.8914 2.2927 1.0972 1.0972 0.7176 0.7176 0.7335 0.6409 0.1071 0.3133 0.3133 0.3381 0.2593 0.2088 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.37284624 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406624.38548398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.39322404 PAW double counting = 61588.63544305 -59963.69121633 entropy T*S EENTRO = -0.01377934 eigenvalues EBANDS = -2214.63407125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59823906 eV energy without entropy = -404.58445972 energy(sigma->0) = -404.59364594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13411 total energy-change (2. order) :-0.4236882E+01 (-0.2623326E+00) number of electron 674.0000011 magnetization 21.9607298 augmentation part 200.0308797 magnetization 13.8161850 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.280768 electrons x Angstroem Tr[quadrupol] -14246.723170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002306 eV added-field ion interaction -14.811042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56788E+00 rms(broyden)= 0.56787E+00 rms(prec ) = 0.60623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 7.9356 2.1590 1.3903 1.3903 0.9336 0.7079 0.7079 0.5887 0.1071 0.3826 0.3151 0.3151 0.2885 0.2631 0.2077 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.83903471 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406612.78623840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.14565112 PAW double counting = 61566.80274598 -59942.01608457 entropy T*S EENTRO = -0.01467982 eigenvalues EBANDS = -2228.53034839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83512085 eV energy without entropy = -408.82044103 energy(sigma->0) = -408.83022758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13063 total energy-change (2. order) :-0.2963654E+01 (-0.1664234E+00) number of electron 674.0000011 magnetization 19.7419036 augmentation part 200.0065945 magnetization 14.7096932 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.240597 electrons x Angstroem Tr[quadrupol] -14246.814962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -10.538394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59119E+00 rms(broyden)= 0.59117E+00 rms(prec ) = 0.60418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 8.8054 2.1567 1.4761 1.4761 0.9028 0.7154 0.7154 0.6034 0.1071 0.3905 0.3178 0.3178 0.2727 0.2727 0.2063 0.2048 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11229526 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406591.10052688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50773602 PAW double counting = 61551.10854443 -59926.68325525 entropy T*S EENTRO = -0.02856533 eigenvalues EBANDS = -2254.43980164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79877488 eV energy without entropy = -411.77020955 energy(sigma->0) = -411.78925310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.1668377E+01 (-0.1749391E-01) number of electron 674.0000011 magnetization 18.7387822 augmentation part 200.0072551 magnetization 14.7440680 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.226014 electrons x Angstroem Tr[quadrupol] -14246.709723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction -8.550961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56697E+00 rms(broyden)= 0.56696E+00 rms(prec ) = 0.57557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 8.9569 2.1638 1.4879 1.4879 0.8944 0.7176 0.7176 0.6061 0.3864 0.3173 0.3173 0.1071 0.2696 0.2696 0.2073 0.1975 0.1484 0.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09992749 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406577.14265318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80572208 PAW double counting = 61535.66849321 -59911.38112422 entropy T*S EENTRO = -0.02059847 eigenvalues EBANDS = -2270.22171717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46715175 eV energy without entropy = -413.44655328 energy(sigma->0) = -413.46028559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) :-0.6113273E+00 (-0.4947258E-02) number of electron 674.0000011 magnetization 17.1672264 augmentation part 200.0192131 magnetization 13.6140583 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224347 electrons x Angstroem Tr[quadrupol] -14246.566694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction -8.487896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55871E+00 rms(broyden)= 0.55871E+00 rms(prec ) = 0.56879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 9.4403 2.1815 1.5033 1.5033 0.9006 0.7223 0.7223 0.6061 0.4091 0.4091 0.1071 0.3858 0.3155 0.3155 0.2860 0.2638 0.2077 0.1962 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16301507 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406570.10803079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18385623 PAW double counting = 61521.15633911 -59896.86150522 entropy T*S EENTRO = -0.01619119 eigenvalues EBANDS = -2277.32076082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07847909 eV energy without entropy = -414.06228789 energy(sigma->0) = -414.07308202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.3477577E+00 (-0.5582683E-02) number of electron 674.0000011 magnetization 13.4335668 augmentation part 200.0232301 magnetization 10.5184498 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221268 electrons x Angstroem Tr[quadrupol] -14246.392451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -8.371390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55861E+00 rms(broyden)= 0.55860E+00 rms(prec ) = 0.57145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 10.7372 2.1929 1.5289 1.5289 0.9383 0.8180 0.8180 0.7161 0.7161 0.6038 0.4060 0.1071 0.3177 0.3177 0.2903 0.2903 0.2516 0.2077 0.1948 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27956109 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406561.15808976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82334450 PAW double counting = 61502.56267543 -59878.26658350 entropy T*S EENTRO = -0.00761831 eigenvalues EBANDS = -2286.38432477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42623680 eV energy without entropy = -414.41861849 energy(sigma->0) = -414.42369736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12314 total energy-change (2. order) :-0.5362322E+00 (-0.1782907E-01) number of electron 674.0000011 magnetization 9.4571421 augmentation part 200.0401863 magnetization 7.5920081 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.203451 electrons x Angstroem Tr[quadrupol] -14246.006226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -7.697333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47831E+00 rms(broyden)= 0.47831E+00 rms(prec ) = 0.49114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 12.9951 2.1391 1.6363 1.6363 1.1889 1.1889 0.8872 0.7053 0.7053 0.5609 0.5609 0.1071 0.3733 0.3132 0.3132 0.3285 0.2584 0.2563 0.2077 0.1951 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.95383879 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406541.62037820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20412024 PAW double counting = 61476.77359702 -59852.60046503 entropy T*S EENTRO = 0.01288259 eigenvalues EBANDS = -2306.41086288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96246896 eV energy without entropy = -414.97535155 energy(sigma->0) = -414.96676315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.4897119E+00 (-0.1078086E-01) number of electron 674.0000011 magnetization 7.3584343 augmentation part 200.0488688 magnetization 5.9823480 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.156433 electrons x Angstroem Tr[quadrupol] -14245.412088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000716 eV added-field ion interaction -4.518223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37834E+00 rms(broyden)= 0.37834E+00 rms(prec ) = 0.39330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 14.5010 2.0874 1.8764 1.8764 1.1528 1.1528 0.7108 0.7108 0.7414 0.6103 0.6103 0.4509 0.1071 0.3627 0.3137 0.3137 0.2871 0.2617 0.2387 0.2077 0.1950 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13344453 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406515.40263839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55681295 PAW double counting = 61486.22351383 -59862.38579453 entropy T*S EENTRO = 0.01178853 eigenvalues EBANDS = -2335.31410626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45218083 eV energy without entropy = -415.46396936 energy(sigma->0) = -415.45611034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.5725154E-01 (-0.4896280E-02) number of electron 674.0000011 magnetization 5.6756587 augmentation part 200.0665851 magnetization 4.5718835 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.129963 electrons x Angstroem Tr[quadrupol] -14244.823408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -3.365934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31294E+00 rms(broyden)= 0.31293E+00 rms(prec ) = 0.32894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 16.6711 2.0141 2.0141 1.9909 1.2006 1.2006 0.8183 0.8183 0.7133 0.7133 0.6543 0.5718 0.1071 0.3792 0.3144 0.3144 0.3053 0.2662 0.2523 0.2078 0.1952 0.1662 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28595468 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406492.74071774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30939242 PAW double counting = 61516.44008205 -59893.05669676 entropy T*S EENTRO = 0.00688709 eigenvalues EBANDS = -2358.47913263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50943237 eV energy without entropy = -415.51631947 energy(sigma->0) = -415.51172807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.3802381E+00 (-0.4287048E-02) number of electron 674.0000011 magnetization 4.7250667 augmentation part 200.1119095 magnetization 3.8838836 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.109946 electrons x Angstroem Tr[quadrupol] -14244.042301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -2.191449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21471E+00 rms(broyden)= 0.21471E+00 rms(prec ) = 0.23245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 19.6067 2.0463 2.0463 1.8600 1.5368 1.5368 0.9216 0.9216 0.6981 0.6981 0.6379 0.6379 0.4393 0.1071 0.3621 0.3141 0.3141 0.3132 0.2602 0.2531 0.2077 0.1951 0.1659 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46058062 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406461.22215965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65780413 PAW double counting = 61572.86260451 -59950.27418417 entropy T*S EENTRO = 0.00541542 eigenvalues EBANDS = -2390.10452987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88967050 eV energy without entropy = -415.89508592 energy(sigma->0) = -415.89147564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.6739188E+00 (-0.3919867E-02) number of electron 674.0000011 magnetization 4.4375281 augmentation part 200.1866558 magnetization 3.6899096 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.093363 electrons x Angstroem Tr[quadrupol] -14243.164582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -1.025229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15792E+00 rms(broyden)= 0.15792E+00 rms(prec ) = 0.17755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 21.0204 2.2663 2.2663 1.7808 1.7808 1.5936 0.9194 0.9194 0.6978 0.6978 0.6687 0.6687 0.5725 0.1071 0.3898 0.3143 0.3143 0.3250 0.3031 0.2614 0.2511 0.2077 0.1951 0.1660 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62689939 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406426.07406662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71612582 PAW double counting = 61628.87923837 -60007.10134831 entropy T*S EENTRO = 0.00472034 eigenvalues EBANDS = -2425.33995686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56358935 eV energy without entropy = -416.56830969 energy(sigma->0) = -416.56516280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.3416026E+00 (-0.2015906E-02) number of electron 674.0000011 magnetization 3.8507913 augmentation part 200.2112547 magnetization 3.1368420 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.046542 electrons x Angstroem Tr[quadrupol] -14242.560088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -2.177430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13026E+00 rms(broyden)= 0.13026E+00 rms(prec ) = 0.13680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 21.7856 2.3360 2.3360 1.9327 1.9327 1.4336 0.9302 0.9302 0.7038 0.7038 0.7100 0.7100 0.5828 0.4157 0.1071 0.3505 0.3141 0.3141 0.3079 0.2654 0.2584 0.2536 0.2077 0.1951 0.1660 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47488979 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406408.70819713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26715889 PAW double counting = 61647.82638677 -60026.29022385 entropy T*S EENTRO = 0.00421899 eigenvalues EBANDS = -2441.20422393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90519195 eV energy without entropy = -416.90941094 energy(sigma->0) = -416.90659828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.1784207E+00 (-0.1114889E-02) number of electron 674.0000011 magnetization 3.1832423 augmentation part 200.2243623 magnetization 2.5984566 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.012832 electrons x Angstroem Tr[quadrupol] -14242.174076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.791741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10829E+00 rms(broyden)= 0.10829E+00 rms(prec ) = 0.11523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 22.3529 2.3940 2.3940 1.9338 1.9338 1.4090 0.9540 0.9540 0.7102 0.7102 0.7443 0.7443 0.5715 0.4854 0.1071 0.3801 0.3144 0.3144 0.3151 0.3065 0.2607 0.2537 0.1951 0.2080 0.2088 0.1660 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86063780 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406394.25625424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99579112 PAW double counting = 61661.16375254 -60039.82829775 entropy T*S EENTRO = 0.00330195 eigenvalues EBANDS = -2456.74734258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08361264 eV energy without entropy = -417.08691459 energy(sigma->0) = -417.08471329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.8429998E-01 (-0.6973736E-03) number of electron 674.0000011 magnetization 2.0523027 augmentation part 200.2355623 magnetization 1.6011668 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.000580 electrons x Angstroem Tr[quadrupol] -14241.836832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.039219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86295E-01 rms(broyden)= 0.86294E-01 rms(prec ) = 0.89330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 22.9474 2.6005 2.6005 1.7812 1.7812 1.4098 1.0565 1.0565 0.8086 0.8086 0.7064 0.7064 0.5869 0.5869 0.4157 0.1071 0.3141 0.3141 0.3414 0.3097 0.2789 0.2618 0.2509 0.2077 0.1951 0.1660 0.1699 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69160257 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406382.89429192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83939003 PAW double counting = 61666.88906757 -60045.67758412 entropy T*S EENTRO = 0.00132360 eigenvalues EBANDS = -2468.74221886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16791262 eV energy without entropy = -417.16923622 energy(sigma->0) = -417.16835382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.9686950E-01 (-0.1001351E-02) number of electron 674.0000011 magnetization 1.3650536 augmentation part 200.2431509 magnetization 1.1547396 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000825 electrons x Angstroem Tr[quadrupol] -14241.280042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.055805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90025E-01 rms(broyden)= 0.90023E-01 rms(prec ) = 0.10217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 23.1100 2.6401 2.6401 1.6655 1.6655 1.4944 1.1529 1.1529 0.8111 0.8111 0.7042 0.7042 0.6479 0.5260 0.5260 0.1071 0.3674 0.3607 0.3140 0.3140 0.3098 0.2680 0.2600 0.2527 0.2077 0.1951 0.1717 0.1661 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59657815 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406365.57265924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66122702 PAW double counting = 61665.31466564 -60044.14111598 entropy T*S EENTRO = -0.00081033 eigenvalues EBANDS = -2485.84746589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26478212 eV energy without entropy = -417.26397179 energy(sigma->0) = -417.26451201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.4396315E-01 (-0.8823996E-03) number of electron 674.0000011 magnetization 0.6288490 augmentation part 200.2381557 magnetization 0.5590736 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.005696 electrons x Angstroem Tr[quadrupol] -14240.882478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.368476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58288E-01 rms(broyden)= 0.58287E-01 rms(prec ) = 0.63708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 23.5584 2.7476 2.7476 1.9975 1.3922 1.3922 1.4671 1.0820 1.0820 0.7051 0.7051 0.7784 0.7784 0.6008 0.6008 0.4546 0.1071 0.3675 0.3140 0.3140 0.3266 0.3057 0.2627 0.2548 0.2506 0.2077 0.1951 0.1718 0.1662 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28390649 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406354.13211262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61339445 PAW double counting = 61649.31308573 -60027.89850545 entropy T*S EENTRO = -0.00070762 eigenvalues EBANDS = -2497.21260477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30874527 eV energy without entropy = -417.30803765 energy(sigma->0) = -417.30850940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.1339020E+00 (-0.1139427E-02) number of electron 674.0000011 magnetization -0.1692458 augmentation part 200.2333771 magnetization -0.0942599 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.002242 electrons x Angstroem Tr[quadrupol] -14240.489614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.138317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56136E-01 rms(broyden)= 0.56133E-01 rms(prec ) = 0.61135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 24.0210 2.8486 2.8486 2.1548 1.6638 1.5734 1.5734 1.0759 1.0759 0.8082 0.8082 0.7063 0.7063 0.6304 0.5204 0.5204 0.1071 0.3935 0.3646 0.3142 0.3142 0.3049 0.3049 0.2594 0.2511 0.2511 0.2077 0.1951 0.1717 0.1662 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51406559 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406341.73146893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47862017 PAW double counting = 61637.30602682 -60015.68421484 entropy T*S EENTRO = -0.00073920 eigenvalues EBANDS = -2510.04973537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44264724 eV energy without entropy = -417.44190804 energy(sigma->0) = -417.44240084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.1017337E+00 (-0.1340488E-02) number of electron 674.0000011 magnetization -0.4995941 augmentation part 200.2331844 magnetization -0.2752844 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.008314 electrons x Angstroem Tr[quadrupol] -14240.046094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.488206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69523E-01 rms(broyden)= 0.69522E-01 rms(prec ) = 0.76350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 24.2476 3.7950 2.2547 2.2547 1.7674 1.6191 1.6191 1.1213 1.1213 0.8257 0.8257 0.7058 0.7058 0.6226 0.5587 0.5587 0.4552 0.1071 0.3688 0.3141 0.3141 0.3264 0.3115 0.2590 0.2590 0.2528 0.2077 0.1951 0.2228 0.1717 0.1662 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16417529 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406328.25825437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35528887 PAW double counting = 61635.41272384 -60013.71780696 entropy T*S EENTRO = -0.00015631 eigenvalues EBANDS = -2523.22514985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54438095 eV energy without entropy = -417.54422464 energy(sigma->0) = -417.54432885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.5033484E-01 (-0.6091668E-03) number of electron 674.0000011 magnetization -0.5301800 augmentation part 200.2328595 magnetization -0.2549612 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.019100 electrons x Angstroem Tr[quadrupol] -14239.798614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.064521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57649E-01 rms(broyden)= 0.57648E-01 rms(prec ) = 0.60541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 24.3720 4.9421 2.3304 2.3304 1.7041 1.4595 1.4595 1.3212 1.3212 0.8810 0.8810 0.7042 0.7042 0.6444 0.6444 0.5319 0.5319 0.1071 0.3775 0.3664 0.3142 0.3142 0.3034 0.3034 0.2607 0.2510 0.2510 0.2077 0.1951 0.1663 0.1665 0.1716 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58785112 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406321.19675406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29337814 PAW double counting = 61636.74988268 -60015.03559773 entropy T*S EENTRO = 0.00025408 eigenvalues EBANDS = -2529.71852853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59471579 eV energy without entropy = -417.59496987 energy(sigma->0) = -417.59480048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.8015666E-01 (-0.8013619E-03) number of electron 674.0000011 magnetization -0.3381289 augmentation part 200.2309908 magnetization -0.0856926 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.037670 electrons x Angstroem Tr[quadrupol] -14239.582137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.987179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42722E-01 rms(broyden)= 0.42722E-01 rms(prec ) = 0.43793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 24.3484 5.4596 2.4627 2.4627 1.5707 1.4026 1.4026 1.4284 1.4284 0.9094 0.9094 0.7040 0.7040 0.6875 0.6875 0.5527 0.4623 0.4623 0.1071 0.3802 0.3471 0.3141 0.3141 0.3078 0.2879 0.2608 0.2521 0.2479 0.2077 0.1951 0.1718 0.1676 0.1662 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66516218 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406315.80123182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22154403 PAW double counting = 61637.85914241 -60016.09998385 entropy T*S EENTRO = 0.00021369 eigenvalues EBANDS = -2534.24451760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67487245 eV energy without entropy = -417.67508614 energy(sigma->0) = -417.67494368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.3620154E-01 (-0.3592752E-03) number of electron 674.0000011 magnetization -0.2199285 augmentation part 200.2278406 magnetization -0.0355039 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.052469 electrons x Angstroem Tr[quadrupol] -14239.501548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -2.611308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27080E-01 rms(broyden)= 0.27080E-01 rms(prec ) = 0.27641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 24.4358 6.1131 2.5746 2.5746 1.5087 1.4904 1.4904 1.4129 1.4129 0.9027 0.9027 0.8137 0.8137 0.7051 0.7051 0.6048 0.5407 0.5407 0.1071 0.3927 0.3724 0.3142 0.3142 0.3124 0.3124 0.2716 0.2609 0.2511 0.2470 0.2077 0.1951 0.1718 0.1672 0.1663 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04099450 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406314.23471003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20516448 PAW double counting = 61637.66906740 -60015.86288833 entropy T*S EENTRO = 0.00003339 eigenvalues EBANDS = -2535.25353392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71107398 eV energy without entropy = -417.71110737 energy(sigma->0) = -417.71108511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.5781415E-01 (-0.4058667E-03) number of electron 674.0000011 magnetization -0.2253242 augmentation part 200.2267991 magnetization -0.1004318 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.066902 electrons x Angstroem Tr[quadrupol] -14239.420384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -3.129986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22740E-01 rms(broyden)= 0.22740E-01 rms(prec ) = 0.23700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 24.5452 7.3467 2.6535 2.6535 1.7054 1.4702 1.4702 1.5042 1.5042 0.9460 0.9460 0.7048 0.7048 0.8122 0.8122 0.6190 0.6190 0.5646 0.5646 0.1071 0.3870 0.3616 0.3141 0.3141 0.3094 0.3094 0.2685 0.2607 0.2521 0.2462 0.2077 0.1951 0.1718 0.1672 0.1662 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52226674 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406312.36518760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15786188 PAW double counting = 61638.15929203 -60016.34456939 entropy T*S EENTRO = -0.00019797 eigenvalues EBANDS = -2536.62315234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76888813 eV energy without entropy = -417.76869016 energy(sigma->0) = -417.76882214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.6040024E-01 (-0.2137753E-03) number of electron 674.0000011 magnetization -0.1482408 augmentation part 200.2288003 magnetization -0.0440358 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.076464 electrons x Angstroem Tr[quadrupol] -14239.340837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -3.349220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17430E-01 rms(broyden)= 0.17429E-01 rms(prec ) = 0.18678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 24.5202 8.9703 2.7898 2.7898 1.9695 1.5450 1.5450 1.4611 1.4611 1.0234 1.0234 0.7046 0.7046 0.8111 0.8111 0.7936 0.6375 0.5379 0.5379 0.1071 0.3956 0.3706 0.3141 0.3141 0.3350 0.3054 0.3054 0.2663 0.2602 0.2520 0.2462 0.2077 0.1951 0.1718 0.1672 0.1662 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30299203 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406309.88959046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08804889 PAW double counting = 61642.09993630 -60020.34996195 entropy T*S EENTRO = -0.00024005 eigenvalues EBANDS = -2538.80527164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82928837 eV energy without entropy = -417.82904832 energy(sigma->0) = -417.82920835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.9380930E-01 (-0.2228827E-03) number of electron 674.0000011 magnetization -0.0678180 augmentation part 200.2305187 magnetization -0.0031432 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.086588 electrons x Angstroem Tr[quadrupol] -14239.288714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.534286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11503E-01 rms(broyden)= 0.11502E-01 rms(prec ) = 0.12120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 24.4020 10.2215 2.8797 2.8797 2.1195 1.5650 1.5650 1.5245 1.5245 1.0505 1.0505 0.8961 0.7045 0.7045 0.7966 0.7966 0.6403 0.5636 0.5636 0.4932 0.1071 0.3850 0.3664 0.3141 0.3141 0.3121 0.3121 0.2814 0.2631 0.2576 0.2530 0.2456 0.2077 0.1951 0.1718 0.1672 0.1662 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11787739 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406308.37958106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99368428 PAW double counting = 61645.15358200 -60023.45375510 entropy T*S EENTRO = -0.00036900 eigenvalues EBANDS = -2540.07933470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92309767 eV energy without entropy = -417.92272867 energy(sigma->0) = -417.92297467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.3134866E-01 (-0.6183561E-04) number of electron 674.0000011 magnetization -0.0460666 augmentation part 200.2308100 magnetization -0.0108859 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093352 electrons x Angstroem Tr[quadrupol] -14239.298036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -3.531854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82424E-02 rms(broyden)= 0.82419E-02 rms(prec ) = 0.92031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 24.3591 11.1928 2.9779 2.9779 2.3069 1.5652 1.5652 1.5601 1.5601 1.0773 1.0773 0.9354 0.8237 0.8237 0.7045 0.7045 0.6503 0.5820 0.5555 0.5555 0.1071 0.4040 0.3701 0.3595 0.3141 0.3141 0.3095 0.3095 0.2077 0.2713 0.2608 0.2550 0.2513 0.2459 0.1951 0.1718 0.1672 0.1662 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12027440 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406308.58435734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96843974 PAW double counting = 61645.20999947 -60023.51574213 entropy T*S EENTRO = -0.00033448 eigenvalues EBANDS = -2539.87752450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95444633 eV energy without entropy = -417.95411185 energy(sigma->0) = -417.95433484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.7323032E-02 (-0.2420646E-04) number of electron 674.0000011 magnetization -0.0337972 augmentation part 200.2320134 magnetization -0.0109339 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.099411 electrons x Angstroem Tr[quadrupol] -14239.307545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction -3.464475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45171E-02 rms(broyden)= 0.45165E-02 rms(prec ) = 0.49044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 24.3231 11.6266 2.9540 2.9540 2.3395 1.6371 1.6371 1.5564 1.5564 1.0803 1.0803 0.9900 0.8491 0.8491 0.7045 0.7045 0.7280 0.5932 0.5932 0.5529 0.5529 0.1071 0.3860 0.3720 0.3141 0.3141 0.3288 0.3055 0.3055 0.2077 0.1951 0.2690 0.2608 0.2506 0.2500 0.2444 0.1718 0.1672 0.1662 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18761870 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406308.65064605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95970286 PAW double counting = 61646.02344916 -60024.35486176 entropy T*S EENTRO = -0.00043517 eigenvalues EBANDS = -2539.85139562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96176936 eV energy without entropy = -417.96133419 energy(sigma->0) = -417.96162430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1270110E-02 (-0.7528627E-05) number of electron 674.0000011 magnetization -0.0154051 augmentation part 200.2319386 magnetization 0.0020227 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.102813 electrons x Angstroem Tr[quadrupol] -14239.328798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -3.276277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37301E-02 rms(broyden)= 0.37299E-02 rms(prec ) = 0.45854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6018 24.2966 11.8316 2.8811 2.8811 2.2182 2.2182 1.5483 1.5483 1.3150 1.3150 1.0754 1.0754 0.8493 0.8493 0.8499 0.7046 0.7046 0.6409 0.6409 0.5474 0.5474 0.1071 0.3884 0.3884 0.3546 0.3141 0.3141 0.3121 0.3121 0.2985 0.2077 0.1951 0.2669 0.2607 0.2523 0.2471 0.2429 0.1718 0.1672 0.1659 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37579725 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406309.02382711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96012445 PAW double counting = 61645.81120225 -60024.14479044 entropy T*S EENTRO = -0.00041545 eigenvalues EBANDS = -2539.66592893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96303947 eV energy without entropy = -417.96262402 energy(sigma->0) = -417.96290099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7994 total energy-change (2. order) :-0.4658732E-03 (-0.3670014E-05) number of electron 674.0000011 magnetization -0.0046140 augmentation part 200.2313584 magnetization 0.0065056 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.105458 electrons x Angstroem Tr[quadrupol] -14239.356150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -3.045943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24389E-02 rms(broyden)= 0.24387E-02 rms(prec ) = 0.28705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 24.2836 11.9220 2.9599 2.9599 2.2535 2.2535 1.5329 1.5329 1.3802 1.3802 1.0240 1.0240 0.8832 0.8832 0.8984 0.7045 0.7045 0.7085 0.7085 0.5458 0.5458 0.5117 0.1071 0.3987 0.3704 0.3510 0.3141 0.3141 0.3097 0.3097 0.2077 0.1951 0.2848 0.2662 0.2608 0.2517 0.2472 0.2424 0.1718 0.1672 0.1659 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60611484 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406309.60909523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96320481 PAW double counting = 61645.08398836 -60023.41036686 entropy T*S EENTRO = -0.00041939 eigenvalues EBANDS = -2539.32173039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96350534 eV energy without entropy = -417.96308595 energy(sigma->0) = -417.96336555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7257 total energy-change (2. order) :-0.5238935E-03 (-0.1830624E-05) number of electron 674.0000011 magnetization 0.0104888 augmentation part 200.2315242 magnetization 0.0173748 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.107310 electrons x Angstroem Tr[quadrupol] -14239.395214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -2.459077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20473E-02 rms(broyden)= 0.20471E-02 rms(prec ) = 0.25654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5830 24.2621 11.9959 3.0421 3.0421 2.3577 2.3577 1.5267 1.5267 1.4460 1.4460 1.3233 1.0357 1.0357 0.8218 0.8218 0.7045 0.7045 0.7958 0.6632 0.6078 0.5465 0.5465 0.1071 0.4123 0.3865 0.3669 0.3141 0.3141 0.3300 0.3069 0.3069 0.2077 0.1951 0.2764 0.2640 0.2601 0.2525 0.2463 0.2414 0.1718 0.1672 0.1659 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19296921 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406309.95509729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96327414 PAW double counting = 61645.11665271 -60023.44784889 entropy T*S EENTRO = -0.00042625 eigenvalues EBANDS = -2539.55835138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96402924 eV energy without entropy = -417.96360299 energy(sigma->0) = -417.96388715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7294 total energy-change (2. order) :-0.4834543E-03 (-0.1884164E-05) number of electron 674.0000011 magnetization 0.0161000 augmentation part 200.2316340 magnetization 0.0173772 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.111922 electrons x Angstroem Tr[quadrupol] -14239.197046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction -6.571940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32303E-02 rms(broyden)= 0.32301E-02 rms(prec ) = 0.45276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 24.2498 12.0473 3.0840 3.0840 2.5707 2.5707 1.5377 1.5377 1.4894 1.4894 1.3755 1.0643 1.0643 0.8415 0.8415 0.7045 0.7045 0.7705 0.6719 0.6719 0.5497 0.5497 0.5398 0.1071 0.3880 0.3880 0.3141 0.3141 0.3513 0.3254 0.3077 0.3077 0.2077 0.1951 0.2727 0.2633 0.2597 0.2522 0.2466 0.2412 0.1718 0.1672 0.1659 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.08007648 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406310.49792125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96401141 PAW double counting = 61645.04885632 -60023.38467196 entropy T*S EENTRO = -0.00044022 eigenvalues EBANDS = -2534.89922198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96451269 eV energy without entropy = -417.96407247 energy(sigma->0) = -417.96436595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6687 total energy-change (2. order) :-0.1845897E-03 (-0.7253643E-06) number of electron 674.0000011 magnetization 0.0132112 augmentation part 200.2314317 magnetization 0.0124707 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.115532 electrons x Angstroem Tr[quadrupol] -14239.097215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -8.852161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29354E-02 rms(broyden)= 0.29352E-02 rms(prec ) = 0.42989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 24.1756 12.0608 3.8494 2.4263 2.1313 2.1313 1.5257 1.5257 1.3925 1.3925 0.9201 0.9201 0.8574 0.7174 0.7174 0.6045 0.6045 0.5491 0.5491 0.0911 0.4066 0.4066 0.3590 0.3590 0.3217 0.1718 0.1673 0.1660 0.1659 0.1951 0.2085 0.3047 0.2968 0.2743 0.2743 0.2414 0.2469 0.2529 0.2606 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79983207 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406310.85428502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96554963 PAW double counting = 61644.68598255 -60023.01794519 entropy T*S EENTRO = -0.00042775 eigenvalues EBANDS = -2532.26820209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96469728 eV energy without entropy = -417.96426953 energy(sigma->0) = -417.96455470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6526 total energy-change (2. order) :-0.2665728E-03 (-0.5993495E-06) number of electron 674.0000011 magnetization 0.0102274 augmentation part 200.2316109 magnetization 0.0095910 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.116267 electrons x Angstroem Tr[quadrupol] -14239.066199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -9.602307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15626E-02 rms(broyden)= 0.15623E-02 rms(prec ) = 0.20780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 24.1711 12.0551 3.9380 2.4929 2.2132 2.2132 1.5221 1.5221 1.4295 1.4295 0.9424 0.9424 0.8955 0.7125 0.7125 0.5328 0.5328 0.6123 0.5680 0.5680 0.0726 0.3980 0.3980 0.3529 0.3529 0.3199 0.1718 0.1673 0.1659 0.1661 0.1950 0.2081 0.3051 0.2955 0.2406 0.2706 0.2688 0.2593 0.2479 0.2554 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04968094 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406310.99102620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96501667 PAW double counting = 61644.83170125 -60023.16716434 entropy T*S EENTRO = -0.00043027 eigenvalues EBANDS = -2531.37754042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96496385 eV energy without entropy = -417.96453358 energy(sigma->0) = -417.96482043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6135 total energy-change (2. order) :-0.2887538E-03 (-0.4050450E-06) number of electron 674.0000011 magnetization 0.0087115 augmentation part 200.2315472 magnetization 0.0085468 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.116474 electrons x Angstroem Tr[quadrupol] -14239.054223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -9.966871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93037E-03 rms(broyden)= 0.92983E-03 rms(prec ) = 0.11553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 24.1726 12.0409 3.9662 2.5163 2.2449 2.2449 1.5164 1.5164 1.4393 1.4393 0.9557 0.9557 0.8768 0.6932 0.6932 0.6738 0.6738 0.6335 0.5506 0.5506 0.0583 0.4389 0.4089 0.3694 0.3694 0.1718 0.1673 0.1659 0.1661 0.1950 0.2082 0.3285 0.3165 0.3055 0.2894 0.2772 0.2408 0.2652 0.2598 0.2467 0.2524 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68511545 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.22247382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96539674 PAW double counting = 61644.69088549 -60023.02539525 entropy T*S EENTRO = -0.00042827 eigenvalues EBANDS = -2530.78315147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96525261 eV energy without entropy = -417.96482434 energy(sigma->0) = -417.96510985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5292 total energy-change (2. order) :-0.2448039E-03 (-0.2277112E-06) number of electron 674.0000011 magnetization 0.0049187 augmentation part 200.2313801 magnetization 0.0051430 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.116620 electrons x Angstroem Tr[quadrupol] -14239.056636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -9.979342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89681E-03 rms(broyden)= 0.89643E-03 rms(prec ) = 0.12412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 24.1917 12.0132 4.0575 2.5977 2.2371 2.2371 1.5229 1.5229 1.4968 1.4968 1.0590 1.0590 0.9137 0.9137 0.7726 0.7726 0.6325 0.6325 0.5734 0.5734 0.5290 0.0612 0.4090 0.4090 0.3662 0.3662 0.1718 0.1673 0.1659 0.1661 0.1950 0.2082 0.3150 0.3226 0.3052 0.2910 0.2736 0.2644 0.2594 0.2401 0.2530 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67264308 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.42217163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96594049 PAW double counting = 61644.54189046 -60022.87499557 entropy T*S EENTRO = -0.00042763 eigenvalues EBANDS = -2530.57317514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96549741 eV energy without entropy = -417.96506978 energy(sigma->0) = -417.96535487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4761 total energy-change (2. order) :-0.2964039E-03 (-0.1575768E-06) number of electron 674.0000011 magnetization -0.0000893 augmentation part 200.2312987 magnetization 0.0009320 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.116660 electrons x Angstroem Tr[quadrupol] -14239.072824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -9.634730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53416E-03 rms(broyden)= 0.53353E-03 rms(prec ) = 0.67553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5689 24.2087 11.9882 4.2807 3.0117 2.1314 2.1314 2.0650 1.5092 1.5092 1.2354 1.2354 1.0914 1.0914 0.8808 0.7327 0.7327 0.6959 0.6309 0.6309 0.5493 0.5493 0.0582 0.4813 0.4015 0.3878 0.3608 0.3608 0.1718 0.1673 0.1659 0.1661 0.1950 0.2082 0.3214 0.3136 0.3051 0.2910 0.2734 0.2645 0.2594 0.2401 0.2530 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01725480 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.54788644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96611784 PAW double counting = 61644.41455346 -60022.74719524 entropy T*S EENTRO = -0.00042896 eigenvalues EBANDS = -2530.79300780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96579381 eV energy without entropy = -417.96536486 energy(sigma->0) = -417.96565083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4947 total energy-change (2. order) :-0.4072672E-03 (-0.1636219E-06) number of electron 674.0000011 magnetization -0.0002067 augmentation part 200.2312731 magnetization 0.0015885 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.116797 electrons x Angstroem Tr[quadrupol] -14239.087494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -9.297602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42361E-03 rms(broyden)= 0.42281E-03 rms(prec ) = 0.44229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 21.4086 11.7742 4.3855 2.8399 2.3136 1.9980 1.6541 1.6541 1.4568 1.2937 0.9441 0.8359 0.8359 0.7592 0.6032 0.6032 0.0502 0.5891 0.5578 0.5136 0.4318 0.3968 0.3663 0.3663 0.3399 0.1952 0.1717 0.1672 0.1660 0.1660 0.3085 0.3085 0.2364 0.2743 0.2640 0.2594 0.2450 0.2477 0.2491 0.3036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.35438165 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.65630690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96601879 PAW double counting = 61644.34133832 -60022.67457987 entropy T*S EENTRO = -0.00042734 eigenvalues EBANDS = -2531.02142425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96620108 eV energy without entropy = -417.96577374 energy(sigma->0) = -417.96605864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3938 total energy-change (2. order) :-0.3495736E-03 (-0.1108754E-06) number of electron 674.0000011 magnetization 0.0006624 augmentation part 200.2312776 magnetization 0.0020291 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.116552 electrons x Angstroem Tr[quadrupol] -14239.120734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -8.582586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58937E-03 rms(broyden)= 0.58880E-03 rms(prec ) = 0.77379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 21.4058 11.8057 4.4754 3.0987 2.3001 2.1768 1.6788 1.6788 1.4256 1.4256 0.9967 0.8953 0.8953 0.7594 0.6307 0.6307 0.6011 0.0538 0.5455 0.5316 0.4455 0.4124 0.3953 0.3710 0.1952 0.1717 0.1672 0.1659 0.1660 0.3439 0.3353 0.3080 0.3080 0.3053 0.2741 0.2361 0.2641 0.2583 0.2503 0.2451 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06940025 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.75578961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96592807 PAW double counting = 61644.40922730 -60022.74365535 entropy T*S EENTRO = -0.00042786 eigenvalues EBANDS = -2531.63603198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96655066 eV energy without entropy = -417.96612280 energy(sigma->0) = -417.96640804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3797 total energy-change (2. order) :-0.2373213E-03 (-0.8438762E-07) number of electron 674.0000011 magnetization 0.0009302 augmentation part 200.2312438 magnetization 0.0017538 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.116484 electrons x Angstroem Tr[quadrupol] -14239.153623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -7.882447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43894E-03 rms(broyden)= 0.43820E-03 rms(prec ) = 0.56863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 21.3934 11.8171 4.7918 3.3350 2.2772 2.2772 1.6859 1.6859 1.4895 1.4895 1.0684 0.9084 0.9084 0.7816 0.6502 0.6502 0.6344 0.0528 0.5855 0.5414 0.5133 0.4266 0.4003 0.3700 0.3700 0.1952 0.1717 0.1673 0.1659 0.1661 0.3371 0.3283 0.3050 0.3050 0.3051 0.2743 0.2360 0.2641 0.2579 0.2449 0.2492 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.76953952 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.84019874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96600775 PAW double counting = 61644.44564393 -60022.78065877 entropy T*S EENTRO = -0.00042714 eigenvalues EBANDS = -2532.25149304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96678798 eV energy without entropy = -417.96636084 energy(sigma->0) = -417.96664560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3931 total energy-change (2. order) :-0.1920200E-03 (-0.8557052E-07) number of electron 674.0000011 magnetization 0.0005112 augmentation part 200.2312083 magnetization 0.0010301 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.116375 electrons x Angstroem Tr[quadrupol] -14239.186633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -7.180633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39436E-03 rms(broyden)= 0.39353E-03 rms(prec ) = 0.51253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 21.3812 11.8071 5.4168 3.4881 2.3420 2.3420 1.6627 1.6627 1.5697 1.5697 1.3056 0.9570 0.8815 0.8815 0.7472 0.6294 0.6294 0.0513 0.6057 0.5572 0.5255 0.4854 0.4239 0.3958 0.1717 0.1673 0.1659 0.1661 0.1953 0.3710 0.3495 0.3370 0.3174 0.2972 0.2972 0.3046 0.2353 0.2742 0.2641 0.2573 0.2501 0.2445 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47135356 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.90365086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96605590 PAW double counting = 61644.46383452 -60022.79914050 entropy T*S EENTRO = -0.00042863 eigenvalues EBANDS = -2532.88980251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96698000 eV energy without entropy = -417.96655137 energy(sigma->0) = -417.96683712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.1340370E-03 (-0.5164702E-07) number of electron 674.0000011 magnetization -0.0005573 augmentation part 200.2311910 magnetization -0.0001197 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.116234 electrons x Angstroem Tr[quadrupol] -14239.219586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -6.478365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28214E-03 rms(broyden)= 0.28098E-03 rms(prec ) = 0.35970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 21.4288 11.7805 6.2071 3.7236 2.4523 2.3155 1.8850 1.6721 1.6721 1.3864 1.3864 0.9273 0.9273 0.8967 0.7639 0.6751 0.6751 0.6230 0.0522 0.5908 0.5383 0.5112 0.4246 0.4049 0.3844 0.3708 0.1951 0.1717 0.1673 0.1659 0.1661 0.3490 0.3367 0.3090 0.3090 0.3002 0.2824 0.2353 0.2736 0.2641 0.2570 0.2495 0.2450 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17362265 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.93340687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96603170 PAW double counting = 61644.46302690 -60022.79842425 entropy T*S EENTRO = -0.00042943 eigenvalues EBANDS = -2533.56233326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96711403 eV energy without entropy = -417.96668460 energy(sigma->0) = -417.96697089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3517 total energy-change (2. order) :-0.9325946E-04 (-0.5617188E-07) number of electron 674.0000011 magnetization -0.0016007 augmentation part 200.2311844 magnetization -0.0010405 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.116094 electrons x Angstroem Tr[quadrupol] -14239.252835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -5.777815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21038E-03 rms(broyden)= 0.20883E-03 rms(prec ) = 0.26251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 12.0281 6.7858 6.7858 3.5775 2.3652 2.3652 1.7420 1.3881 1.3881 1.0095 1.0095 0.9556 0.9115 0.8390 0.7902 0.6595 0.0585 0.5804 0.5804 0.5109 0.5109 0.4179 0.3813 0.1717 0.1672 0.1659 0.1659 0.3528 0.3528 0.3420 0.3287 0.3110 0.2959 0.2829 0.2738 0.2631 0.2389 0.2516 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87417399 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.93691593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96594683 PAW double counting = 61644.44484107 -60022.78009730 entropy T*S EENTRO = -0.00043012 eigenvalues EBANDS = -2534.25952435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96720729 eV energy without entropy = -417.96677717 energy(sigma->0) = -417.96706392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3268 total energy-change (2. order) :-0.6568601E-04 (-0.4443576E-07) number of electron 674.0000011 magnetization -0.0011748 augmentation part 200.2311915 magnetization -0.0004900 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.116010 electrons x Angstroem Tr[quadrupol] -14239.286261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -5.081350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13764E-03 rms(broyden)= 0.13525E-03 rms(prec ) = 0.15369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 12.0734 7.2611 7.2611 3.6577 2.5127 2.2949 1.7604 1.5823 1.2951 1.1529 1.1529 0.9707 0.9707 0.7892 0.7830 0.7830 0.6129 0.5493 0.5493 0.0626 0.4779 0.4779 0.4153 0.3795 0.1717 0.1671 0.1661 0.1659 0.3494 0.3381 0.3360 0.3094 0.3094 0.3027 0.2390 0.2516 0.2461 0.2461 0.2631 0.2735 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57063957 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.92674807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96582948 PAW double counting = 61644.42542481 -60022.76044541 entropy T*S EENTRO = -0.00042993 eigenvalues EBANDS = -2534.96634194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96727298 eV energy without entropy = -417.96684305 energy(sigma->0) = -417.96712967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3061 total energy-change (2. order) :-0.3118972E-04 (-0.3162493E-07) number of electron 674.0000011 magnetization -0.0004715 augmentation part 200.2311872 magnetization -0.0000153 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116020 electrons x Angstroem Tr[quadrupol] -14239.320265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -4.389463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90763E-04 rms(broyden)= 0.87083E-04 rms(prec ) = 0.10815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 12.1172 7.6968 7.3538 3.6370 2.5685 2.2752 1.9801 1.5963 1.4147 1.1184 1.1184 0.9968 0.9968 0.8131 0.8131 0.7886 0.6062 0.6062 0.5317 0.5317 0.0692 0.5170 0.4124 0.1717 0.1671 0.1661 0.1659 0.3843 0.3527 0.3527 0.3369 0.3369 0.3072 0.3010 0.3010 0.2394 0.2514 0.2458 0.2458 0.2631 0.2729 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26252650 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.92315799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96579698 PAW double counting = 61644.41945534 -60022.75431167 entropy T*S EENTRO = -0.00043017 eigenvalues EBANDS = -2535.66198167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96730417 eV energy without entropy = -417.96687400 energy(sigma->0) = -417.96716078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2677 total energy-change (2. order) :-0.1073121E-04 (-0.1643232E-07) number of electron 674.0000011 magnetization -0.0005024 augmentation part 200.2311785 magnetization -0.0002729 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.116023 electrons x Angstroem Tr[quadrupol] -14239.354978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -3.697253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65494E-04 rms(broyden)= 0.60304E-04 rms(prec ) = 0.78027E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 12.2838 8.8816 7.0276 3.6363 2.5897 2.2783 2.0503 1.6530 1.4667 1.0990 1.0990 0.9894 0.9894 0.8650 0.8650 0.7753 0.6575 0.6175 0.5789 0.5789 0.0708 0.5064 0.4188 0.4188 0.1717 0.1671 0.1661 0.1659 0.3718 0.3536 0.3389 0.3389 0.3121 0.3121 0.3021 0.2838 0.2737 0.2630 0.2396 0.2517 0.2454 0.2454 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95473654 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.92311960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96580329 PAW double counting = 61644.42124905 -60022.75601424 entropy T*S EENTRO = -0.00043049 eigenvalues EBANDS = -2536.35433796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96731490 eV energy without entropy = -417.96688441 energy(sigma->0) = -417.96717140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.6956339E-05 (-0.1458649E-07) number of electron 674.0000011 magnetization -0.0005024 augmentation part 200.2311785 magnetization -0.0002729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.115996 electrons x Angstroem Tr[quadrupol] -14239.372303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -3.350289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30170079 Ewald energy TEWEN = 356401.77416520 -Hartree energ DENC = -406311.91606051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96576675 PAW double counting = 61644.42306179 -60022.75780963 entropy T*S EENTRO = -0.00042955 eigenvalues EBANDS = -2536.70835001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96732186 eV energy without entropy = -417.96689230 energy(sigma->0) = -417.96717867 -------------------------------------------------------------------------------------------------------- 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 -73.8373 2 -73.8400 3 -73.8496 4 -73.8558 5 -73.8225 6 -73.8223 7 -73.8300 8 -73.8268 9 -73.8632 10 -73.8354 11 -73.8545 12 -73.8338 13 -73.8475 14 -73.8529 15 -73.8550 16 -73.8350 17 -74.3666 18 -74.3683 19 -74.3504 20 -74.3385 21 -74.3711 22 -74.3648 23 -74.3501 24 -74.3658 25 -74.3369 26 -74.3629 27 -74.3602 28 -74.3678 29 -74.3746 30 -74.3754 31 -74.3694 32 -74.3369 33 -74.3644 34 -74.3552 35 -74.3645 36 -74.3658 37 -74.3654 38 -74.3550 39 -74.3591 40 -74.3684 41 -74.3382 42 -74.3524 43 -74.3484 44 -74.3369 45 -74.3299 46 -74.3557 47 -74.3758 48 -74.3571 49 -73.8420 50 -73.8603 51 -73.8638 52 -73.8733 53 -74.2103 54 -73.8181 55 -73.8516 56 -73.8678 57 -73.8743 58 -73.8488 59 -73.8545 60 -73.8415 61 -73.8708 62 -73.8379 63 -73.8167 64 -73.8673 65 -40.1428 66 -39.8359 67 -39.4986 68 -40.8166 69 -76.9561 70 -77.1657 71 -76.9733 72 -76.0152 73 -95.0794 E-fermi : -0.1974 XC(G=0): -5.1122 alpha+bet : -5.3888 Fermi energy: -0.1974310981 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5874 1.00000 2 -21.5800 1.00000 3 -21.1294 1.00000 4 -20.6832 1.00000 5 -12.6394 1.00000 6 -9.7885 1.00000 7 -9.7684 1.00000 8 -9.4143 1.00000 9 -8.4409 1.00000 10 -7.9725 1.00000 11 -7.9463 1.00000 12 -7.9443 1.00000 13 -7.9415 1.00000 14 -7.9388 1.00000 15 -7.9365 1.00000 16 -7.7710 1.00000 17 -7.3135 1.00000 18 -7.2636 1.00000 19 -7.2058 1.00000 20 -7.0176 1.00000 21 -7.0139 1.00000 22 -7.0089 1.00000 23 -6.9488 1.00000 24 -6.8726 1.00000 25 -6.8699 1.00000 26 -6.8686 1.00000 27 -6.8583 1.00000 28 -6.8564 1.00000 29 -6.8523 1.00000 30 -6.8505 1.00000 31 -6.8428 1.00000 32 -6.6418 1.00000 33 -6.4076 1.00000 34 -6.4053 1.00000 35 -6.3905 1.00000 36 -6.1182 1.00000 37 -6.1153 1.00000 38 -6.1109 1.00000 39 -6.1096 1.00000 40 -6.1071 1.00000 41 -6.1049 1.00000 42 -6.1033 1.00000 43 -6.1006 1.00000 44 -6.0979 1.00000 45 -6.0938 1.00000 46 -6.0910 1.00000 47 -6.0885 1.00000 48 -6.0880 1.00000 49 -6.0831 1.00000 50 -6.0795 1.00000 51 -6.0129 1.00000 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| | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.79831 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 391841.54876391668.99098************ -254.51155 -160.49415 117.92678 Hartree402156.04083401991.51141************ -212.45882 -137.68456 84.11436 E(xc) -2991.29912 -2991.22757 -3009.54057 -0.14105 -0.14024 0.11507 Local ************************812788.93433 464.72485 303.33956 -195.89983 n-local 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-.184E+02 0.160E-04 -.653E-04 -.690E-03 ----------------------------------------------------------------------------------------------- -.335E+02 -.990E+01 0.255E+02 0.568E-13 0.128E-12 0.216E-10 0.335E+02 0.990E+01 -.256E+02 0.345E-03 -.511E-03 0.109E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96276 6.34843 0.04185 0.001819 0.003437 0.002082 9.57875 8.75133 0.04019 0.003828 0.000005 0.008933 8.19291 6.35124 0.06069 0.004005 -0.000560 0.009611 6.80703 8.74919 0.06170 0.004058 0.004451 0.005125 12.34727 3.94818 0.03630 0.002072 0.001706 -0.002393 10.96473 1.54867 0.04313 -0.001650 0.002859 -0.001471 9.57970 3.94951 0.04745 0.001670 -0.000776 0.002686 2.64853 1.54896 0.03110 0.000001 0.001140 0.003121 15.12376 8.75014 0.06284 -0.004241 0.001210 0.003960 13.73562 6.35163 0.04745 0.000574 -0.002846 0.006053 12.34886 8.75056 0.04833 -0.000279 0.000232 0.001534 5.42293 6.35126 0.06174 -0.001571 0.001044 0.006027 8.19393 1.54886 0.04570 0.002571 0.000719 0.005295 6.80983 3.95000 0.05750 -0.001722 0.000721 -0.001961 5.42117 1.54760 0.04703 0.000872 0.003570 -0.005349 4.03568 3.94838 0.04340 -0.001828 0.004023 -0.005653 12.34810 7.14496 2.33889 -0.000540 -0.005920 0.000561 10.95908 4.74172 2.34246 0.009159 -0.005788 -0.011614 9.57655 7.14976 2.34393 -0.001158 -0.006328 0.000170 13.73355 4.74448 2.32894 -0.004884 -0.012161 -0.008094 10.96224 9.54431 2.34455 0.003193 0.005913 -0.011338 4.03263 2.34217 2.33232 0.000524 0.004893 -0.011308 8.19416 9.54498 2.33859 -0.005173 0.002285 -0.004351 12.34356 2.33628 2.33144 0.008819 0.009001 0.000094 8.18797 4.74864 2.35727 -0.008512 -0.009059 -0.004160 6.80063 7.14169 2.37458 -0.000448 -0.007386 -0.017367 5.41911 4.74487 2.35140 -0.006331 -0.015983 -0.007287 15.12394 7.14178 2.36260 -0.006510 -0.005400 -0.012201 9.57864 2.33941 2.34315 -0.009243 0.001735 0.001898 13.73290 9.54281 2.34736 -0.001406 -0.006612 -0.001231 6.80676 2.34222 2.34376 -0.012892 0.002037 -0.002712 16.50760 9.53160 2.36113 -0.006508 -0.001688 -0.005755 5.42105 3.12776 4.59428 -0.003008 -0.002109 0.023783 4.02573 5.52849 4.60023 0.014478 0.008830 0.055455 2.62666 3.12904 4.57462 0.012018 -0.001976 0.025257 12.33688 5.52989 4.58718 0.005369 -0.006369 0.013809 6.81046 0.73995 4.60264 -0.008819 -0.012946 0.019028 10.96041 7.93506 4.59968 -0.009622 -0.009758 0.019677 4.02855 0.73727 4.59643 -0.006342 -0.013161 0.008732 13.73037 7.94155 4.60376 -0.000641 -0.013177 0.019346 9.57190 5.53296 4.60856 -0.010493 -0.008093 0.011151 8.20018 3.13712 4.60527 -0.027765 -0.004549 0.018199 6.79444 5.53240 4.63346 -0.014513 0.014451 0.069185 10.95320 3.13240 4.60953 0.006333 -0.010254 0.004818 8.19029 7.93941 4.61027 -0.006268 -0.021430 0.033156 1.25319 0.72868 4.60120 -0.010345 0.002849 0.007941 5.41635 7.91502 4.65725 -0.001969 -0.022815 0.031983 9.58012 0.73399 4.60473 -0.007385 -0.013615 0.016596 6.81077 3.88951 6.90441 -0.017666 0.026650 -0.018565 5.41368 1.51185 6.90312 -0.006797 -0.000527 -0.038369 4.00341 3.88361 6.85050 0.021508 0.026943 0.009325 8.19098 1.52258 6.91815 -0.022449 -0.015890 -0.015515 5.40699 6.29926 6.95119 -0.017199 0.016129 0.031501 15.10345 8.74045 6.91258 0.002931 -0.018452 -0.034702 13.69545 6.32677 6.86770 0.021314 -0.019919 -0.004632 12.33802 8.73094 6.90370 -0.005659 -0.014481 -0.022746 2.63405 1.51551 6.89907 0.005106 0.006148 -0.028785 12.33136 3.92276 6.90319 0.007418 -0.012419 -0.041092 10.95645 1.52766 6.91455 -0.007252 -0.018331 -0.018817 9.57271 3.92388 6.94187 -0.012263 -0.012602 -0.042708 9.56993 8.72422 6.90542 -0.008956 -0.012885 -0.022607 8.20101 6.32256 6.91814 -0.019220 -0.026491 0.013434 6.80841 8.73415 6.92064 -0.009024 -0.022317 -0.029338 10.94940 6.32684 6.90862 0.006234 -0.016447 -0.030167 8.76211 3.17684 9.23483 0.050743 -0.120640 -0.103726 8.32588 5.66949 9.05946 0.004409 0.090240 0.143451 5.60509 5.17560 9.47770 -0.048663 0.137243 -0.053299 5.38627 6.73216 9.60071 0.141416 0.459094 0.193579 8.33932 5.72835 10.08127 0.050252 0.045359 -0.237084 5.07552 5.96196 9.10541 -0.018559 -0.312554 0.017636 8.84046 3.25669 10.23129 -0.228261 0.109995 -0.181687 6.46367 4.10317 10.31879 -0.028159 -0.136860 -0.363624 7.83392 4.38490 10.80758 0.239503 -0.013337 0.557515 ----------------------------------------------------------------------------------- total drift: 0.000121 -0.000426 -0.001390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7656364828 eV energy without entropy= -455.7652069296 energy(sigma->0) = -455.76549330 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.374 0.213 7.203 7.791 2 0.375 0.213 7.203 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.374 0.213 7.205 7.791 6 0.375 0.213 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.213 7.205 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 7.196 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 7.197 7.834 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.835 32 0.365 0.272 7.201 7.837 33 0.366 0.273 7.198 7.837 34 0.366 0.274 7.198 7.837 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 1.126 0.624 0.329 2.080 66 1.109 0.626 0.313 2.048 67 1.111 0.706 0.329 2.145 68 1.184 0.635 0.359 2.178 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 29.32 21.41 462.26 512.99 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): 5211.802 User time (sec): 4251.250 System time (sec): 960.552 Elapsed time (sec): 5221.592 Maximum memory used (kb): 220016. Average memory used (kb): N/A Minor page faults: 150360 Major page faults: 0 Voluntary context switches: 3232