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 2024.09.23 01:47:04 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.408 0.912 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80 19 2.81 3 0.408 0.662 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80 26 2.82 5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 24 2.81 18 2.81 6 0.908 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 4 2.77 5 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.909 0.911 0.002- 12 2.77 4 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79 28 2.81 10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.158 0.662 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80 26 2.80 13 0.659 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.080- 36 2.77 30 2.77 38 2.77 40 2.77 21 2.77 19 2.77 20 2.77 28 2.78 18 2.78 10 2.79 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.77 17 2.78 19 2.78 44 2.78 7 2.79 5 2.81 1 2.81 19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 34 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.79 21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 37 2.77 22 2.77 17 2.77 31 2.77 38 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78 39 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.080- 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77 26 2.78 4 2.78 45 2.78 2 2.80 8 2.81 24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 32 2.77 18 2.77 22 2.78 20 2.78 46 2.78 44 2.79 6 2.79 8 2.80 5 2.81 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 31 2.77 19 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 43 2.78 19 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.82 27 0.242 0.494 0.081- 34 2.76 33 2.77 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.78 12 2.80 14 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 24 2.77 44 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.78 32 2.78 25 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.81 31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 21 2.77 29 2.77 42 2.77 27 2.77 22 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.82 34 0.075 0.576 0.158- 28 2.76 47 2.76 27 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78 40 2.78 51 2.78 55 2.79 53 2.83 35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 55 2.77 38 2.77 34 2.78 40 2.79 58 2.82 64 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 21 2.77 42 2.77 31 2.77 38 2.78 39 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.82 40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78 34 2.78 36 2.79 56 2.80 54 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 45 2.77 38 2.77 43 2.78 19 2.78 64 2.79 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78 33 2.78 49 2.79 60 2.82 52 2.82 43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78 25 2.78 62 2.79 49 2.80 53 2.81 44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.79 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.81 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.78 24 2.78 47 2.78 57 2.79 59 2.81 63 2.82 47 0.077 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78 48 2.79 28 2.79 53 2.80 32 2.81 48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.78 47 2.79 59 2.80 54 2.80 52 2.81 49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.80 33 2.80 62 2.80 51 2.81 50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.81 55 2.81 52 0.660 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 43 2.81 54 2.81 63 2.81 34 2.83 54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80 51 2.81 56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.908 0.409 0.237- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.55 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80 39 2.82 62 0.411 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.77 63 2.78 43 2.79 53 2.79 41 2.80 49 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81 46 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.82 65 0.624 0.331 0.318- 71 1.00 60 2.55 66 0.455 0.590 0.312- 69 1.03 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78 68 0.134 0.702 0.331- 70 0.98 67 1.59 53 2.70 69 0.453 0.597 0.347- 66 1.03 70 0.147 0.619 0.314- 68 0.98 67 1.02 71 0.626 0.340 0.352- 65 1.00 72 0.369 0.427 0.356- 73 0.478 0.457 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658292840 0.661288020 0.001394190 0.408355510 0.911528430 0.001345150 0.408338980 0.661567570 0.002071330 0.158460050 0.911328980 0.002103340 0.908164720 0.411290500 0.001187580 0.908422080 0.161366580 0.001442390 0.658486340 0.411417610 0.001596480 0.158322830 0.161393090 0.001015920 0.908514730 0.911411230 0.002144680 0.908241190 0.661591950 0.001590660 0.658225000 0.911450820 0.001616250 0.158468240 0.661579820 0.002105930 0.658514950 0.161386040 0.001540840 0.408619720 0.411471960 0.001929470 0.408472300 0.161271420 0.001553450 0.158461040 0.411328360 0.001416440 0.741785740 0.744171110 0.080475780 0.741702540 0.493857380 0.080581930 0.491568050 0.744674830 0.080656430 0.991746080 0.494114260 0.080101130 0.491834170 0.994129340 0.080651480 0.241843290 0.244007330 0.080209720 0.242113200 0.994171870 0.080466000 0.991801420 0.243396040 0.080214210 0.491340530 0.494558730 0.081108430 0.241619230 0.743805920 0.081688440 0.241813580 0.494115280 0.080883090 0.992296370 0.743823290 0.081282860 0.742201980 0.243683800 0.080637390 0.741825420 0.993895440 0.080781800 0.492023180 0.243994530 0.080641390 0.992654730 0.992734430 0.081258650 0.326177370 0.325731850 0.158120270 0.075358240 0.575845340 0.158377350 0.074109220 0.325883250 0.157452220 0.824907040 0.575936100 0.157878940 0.575850390 0.077026160 0.158436370 0.575450610 0.826436180 0.158331470 0.325071550 0.076753380 0.158194010 0.825010740 0.827079480 0.158473020 0.575311920 0.576245630 0.158619670 0.576293570 0.326701250 0.158523010 0.324740010 0.576274010 0.159551280 0.824987350 0.326183050 0.158644730 0.325403490 0.826833820 0.158720970 0.075136460 0.075915050 0.158376980 0.076524410 0.824240450 0.160344100 0.825990920 0.076373450 0.158527340 0.411693060 0.405245340 0.237550710 0.409621300 0.157470670 0.237504030 0.158962040 0.404662230 0.235727080 0.659572600 0.158500740 0.238086040 0.159683620 0.656183110 0.239300550 0.907326080 0.910175780 0.237879130 0.906103800 0.658840890 0.236323110 0.658308150 0.909260150 0.237567070 0.158745010 0.157877700 0.237379490 0.908112680 0.408516970 0.237493130 0.908796780 0.159014720 0.237962550 0.659152040 0.408625910 0.238841880 0.408953230 0.908595100 0.237627990 0.410500940 0.658424930 0.238051270 0.159367250 0.909545550 0.238163530 0.658288140 0.658895540 0.237717980 0.624068210 0.330500220 0.317924900 0.455149120 0.589942630 0.311579170 0.235991060 0.538525220 0.326489100 0.133548340 0.701549170 0.330915540 0.453129970 0.597267220 0.346943390 0.147223690 0.619454020 0.313604950 0.625823450 0.339602450 0.352241150 0.369217610 0.427160710 0.355657670 0.477972700 0.457218030 0.372985400 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) 0.65829284 0.66128802 0.00139419 0.40835551 0.91152843 0.00134515 0.40833898 0.66156757 0.00207133 0.15846005 0.91132898 0.00210334 0.90816472 0.41129050 0.00118758 0.90842208 0.16136658 0.00144239 0.65848634 0.41141761 0.00159648 0.15832283 0.16139309 0.00101592 0.90851473 0.91141123 0.00214468 0.90824119 0.66159195 0.00159066 0.65822500 0.91145082 0.00161625 0.15846824 0.66157982 0.00210593 0.65851495 0.16138604 0.00154084 0.40861972 0.41147196 0.00192947 0.40847230 0.16127142 0.00155345 0.15846104 0.41132836 0.00141644 0.74178574 0.74417111 0.08047578 0.74170254 0.49385738 0.08058193 0.49156805 0.74467483 0.08065643 0.99174608 0.49411426 0.08010113 0.49183417 0.99412934 0.08065148 0.24184329 0.24400733 0.08020972 0.24211320 0.99417187 0.08046600 0.99180142 0.24339604 0.08021421 0.49134053 0.49455873 0.08110843 0.24161923 0.74380592 0.08168844 0.24181358 0.49411528 0.08088309 0.99229637 0.74382329 0.08128286 0.74220198 0.24368380 0.08063739 0.74182542 0.99389544 0.08078180 0.49202318 0.24399453 0.08064139 0.99265473 0.99273443 0.08125865 0.32617737 0.32573185 0.15812027 0.07535824 0.57584534 0.15837735 0.07410922 0.32588325 0.15745222 0.82490704 0.57593610 0.15787894 0.57585039 0.07702616 0.15843637 0.57545061 0.82643618 0.15833147 0.32507155 0.07675338 0.15819401 0.82501074 0.82707948 0.15847302 0.57531192 0.57624563 0.15861967 0.57629357 0.32670125 0.15852301 0.32474001 0.57627401 0.15955128 0.82498735 0.32618305 0.15864473 0.32540349 0.82683382 0.15872097 0.07513646 0.07591505 0.15837698 0.07652441 0.82424045 0.16034410 0.82599092 0.07637345 0.15852734 0.41169306 0.40524534 0.23755071 0.40962130 0.15747067 0.23750403 0.15896204 0.40466223 0.23572708 0.65957260 0.15850074 0.23808604 0.15968362 0.65618311 0.23930055 0.90732608 0.91017578 0.23787913 0.90610380 0.65884089 0.23632311 0.65830815 0.90926015 0.23756707 0.15874501 0.15787770 0.23737949 0.90811268 0.40851697 0.23749313 0.90879678 0.15901472 0.23796255 0.65915204 0.40862591 0.23884188 0.40895323 0.90859510 0.23762799 0.41050094 0.65842493 0.23805127 0.15936725 0.90954555 0.23816353 0.65828814 0.65889554 0.23771798 0.62406821 0.33050022 0.31792490 0.45514912 0.58994263 0.31157917 0.23599106 0.53852522 0.32648910 0.13354834 0.70154917 0.33091554 0.45312997 0.59726722 0.34694339 0.14722369 0.61945402 0.31360495 0.62582345 0.33960245 0.35224115 0.36921761 0.42716071 0.35565767 0.47797270 0.45721803 0.37298540 position of ions in cartesian coordinates (Angst): 10.96424198 6.34938070 0.04050458 9.58040706 8.75207299 0.03907985 8.19457861 6.35206481 0.06017714 6.80873585 8.75015796 0.06110710 12.34869770 3.94902052 0.03450206 10.96611062 1.54936702 0.04190491 9.58124351 3.95024097 0.04638160 2.64998343 1.54962156 0.02951493 15.12497180 8.75094769 0.06230813 13.73707875 6.35229889 0.04621251 12.35025447 8.75132781 0.04695596 5.42435502 6.35218243 0.06118235 8.19552354 1.54955386 0.04476512 6.81129898 3.95076282 0.05605576 5.42269071 1.54845334 0.04513147 4.03701908 3.94938404 0.04115100 12.34937742 7.14518567 2.33801562 10.96085369 4.74178939 2.34109953 9.57803167 7.15002215 2.34326394 13.73448501 4.74425583 2.32713113 10.96382038 9.54516860 2.34312013 4.03393407 2.34284515 2.33028593 8.19542513 9.54557695 2.33773149 12.34525498 2.33697583 2.33041638 8.18900343 4.74852343 2.35639563 6.80205775 7.14167928 2.37324632 5.42006526 4.74426562 2.34984896 15.12483520 7.14184606 2.36146324 9.57956654 2.33973877 2.34271078 13.73415135 9.54292280 2.34690624 6.80758213 2.34272225 2.34282699 16.50863441 9.53177532 2.36075988 5.42197313 3.12752607 4.59377543 4.02765821 5.52899973 4.60124422 2.62815845 3.12897974 4.57436697 12.33833269 5.52987117 4.58676421 6.81138531 0.73956944 4.60295890 10.96126893 7.93505669 4.59991130 4.02951365 0.73695034 4.59591776 13.73168283 7.94123336 4.60402367 9.57281283 5.53284313 4.60828421 8.20035983 3.13683380 4.60547600 6.79490486 5.53311562 4.63534972 10.95472988 3.13185828 4.60901226 8.19122623 7.93887465 4.61122722 1.25386148 0.72890108 4.60123348 5.41755295 7.91397431 4.65838306 9.58104967 0.73330243 4.60560180 6.81085584 3.89097770 6.90142140 5.41436029 1.51196030 6.90006523 4.00562027 3.88537895 6.84844055 8.19125509 1.52185055 6.91697403 5.40791343 6.30036572 6.95225847 15.10494471 8.73908547 6.91096279 13.69813136 6.32588449 6.86575666 12.33903248 8.73029402 6.90189670 2.63517671 1.51586841 6.89644705 12.33274582 3.92239037 6.89974856 10.95722746 1.52678555 6.91338635 9.57314841 3.92343636 6.93893300 9.57077316 8.72390852 6.90366657 8.20112697 6.32189064 6.91596388 6.80890754 8.73303430 6.91922530 10.95092728 6.32640921 6.90628100 8.75109181 3.17330974 9.23648558 8.31650870 5.66435537 9.05212681 5.60169579 5.17066926 9.48529626 5.36963866 6.73594958 9.61389503 8.33472607 5.73468268 10.07954275 5.06616563 5.94771004 9.11098061 8.82100972 3.26070513 10.23345546 6.46142157 4.10139891 10.33271361 7.83379941 4.38999535 10.83612598 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4541 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4230552E+04 (-0.2539230E+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] -14240.257767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858528 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406800.50995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11616076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00156867 eigenvalues EBANDS = 2477.82064600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.55161721 eV energy without entropy = 4230.55318588 energy(sigma->0) = 4230.55214010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335256E+04 (-0.3930922E+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] -14240.257767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858528 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406800.50995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11616076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242902 eigenvalues EBANDS = -1857.43423448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.70412362 eV energy without entropy = -104.70169460 energy(sigma->0) = -104.70331395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3221393E+03 (-0.3016314E+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] -14240.257767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858528 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406800.50995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11616076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00793277 eigenvalues EBANDS = -2179.58386010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.84338744 eV energy without entropy = -426.85132022 energy(sigma->0) = -426.84603170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8520536E+01 (-0.8412081E+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] -14240.257767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858528 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406800.50995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11616076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01152317 eigenvalues EBANDS = -2188.10798622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.36392316 eV energy without entropy = -435.37544633 energy(sigma->0) = -435.36776422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.3020650E+00 (-0.3010027E+00) number of electron 674.0000010 magnetization 69.7825648 augmentation part 188.6768450 magnetization 54.6277273 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.257767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99136E+01 rms(broyden)= 0.99132E+01 rms(prec ) = 0.99804E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858528 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406800.50995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11616076 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01185754 eigenvalues EBANDS = -2188.41038559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66598817 eV energy without entropy = -435.67784570 energy(sigma->0) = -435.66994068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.5684267E+02 (-0.1143574E+02) number of electron 674.0000011 magnetization 66.4050701 augmentation part 198.5216910 magnetization 48.1003906 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.040294 electrons x Angstroem Tr[quadrupol] -14231.273118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 0.323030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67236E+01 rms(broyden)= 0.67234E+01 rms(prec ) = 0.69055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97536582 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406073.37746814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.56746483 PAW double counting = 52055.94188646 -50347.10851467 entropy T*S EENTRO = 0.00411412 eigenvalues EBANDS = -2776.44199072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.82331533 eV energy without entropy = -378.82742945 energy(sigma->0) = -378.82468670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9877 total energy-change (2. order) :-0.1148472E+03 (-0.1557381E+02) number of electron 674.0000010 magnetization 63.2766922 augmentation part 194.6059786 magnetization 52.7829478 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.497906 electrons x Angstroem Tr[quadrupol] -14255.468536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007253 eV added-field ion interaction -11.419453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89148E+01 rms(broyden)= 0.89146E+01 rms(prec ) = 0.99178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 1.4211 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22567783 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406895.79023567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73307518 PAW double counting = 57244.29535812 -55581.86337334 entropy T*S EENTRO = -0.00530226 eigenvalues EBANDS = -1996.88150508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.67047824 eV energy without entropy = -493.66517598 energy(sigma->0) = -493.66871082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) : 0.1108333E+03 (-0.5707837E+01) number of electron 674.0000011 magnetization 61.1745316 augmentation part 201.5850934 magnetization 46.4252191 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.202100 electrons x Angstroem Tr[quadrupol] -14242.826261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001195 eV added-field ion interaction 4.032157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30857E+01 rms(broyden)= 0.30855E+01 rms(prec ) = 0.36017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 1.9176 0.6278 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68334548 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406293.55763154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.01682041 PAW double counting = 60430.77264307 -58803.06525398 entropy T*S EENTRO = 0.00965974 eigenvalues EBANDS = -2474.31258052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83717036 eV energy without entropy = -382.84683010 energy(sigma->0) = -382.84039028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.1296583E+03 (-0.4674860E+01) number of electron 674.0000011 magnetization 59.4650667 augmentation part 196.8900568 magnetization 46.9519030 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.274142 electrons x Angstroem Tr[quadrupol] -14238.034432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.313616 eV added-field ion interaction -36.017000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87705E+01 rms(broyden)= 0.87703E+01 rms(prec ) = 0.12123E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 2.1492 0.7293 0.3163 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.32176729 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406246.76068681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93266122 PAW double counting = 61300.89072827 -59676.91240438 entropy T*S EENTRO = -0.00908920 eigenvalues EBANDS = -2605.57431600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -512.49551264 eV energy without entropy = -512.48642344 energy(sigma->0) = -512.49248291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) : 0.1279776E+03 (-0.2901582E+01) number of electron 674.0000011 magnetization 58.1711309 augmentation part 201.3782341 magnetization 40.6219466 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.588607 electrons x Angstroem Tr[quadrupol] -14244.541105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010136 eV added-field ion interaction 11.743477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33597E+01 rms(broyden)= 0.33593E+01 rms(prec ) = 0.38191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 2.2122 0.7657 0.3809 0.2867 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38572442 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406358.16116411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.20043360 PAW double counting = 62018.60129319 -60401.14993227 entropy T*S EENTRO = 0.00411102 eigenvalues EBANDS = -2412.01422866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.51793586 eV energy without entropy = -384.52204687 energy(sigma->0) = -384.51930619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9771 total energy-change (2. order) : 0.8806683E+01 (-0.6070038E+00) number of electron 674.0000011 magnetization 57.3684222 augmentation part 201.2332291 magnetization 40.5766529 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.136257 electrons x Angstroem Tr[quadrupol] -14243.956710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction -3.125056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17053E+01 rms(broyden)= 0.17052E+01 rms(prec ) = 0.19126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 2.0111 0.7357 0.7357 0.3174 0.3174 0.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52678392 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406369.65904037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21011992 PAW double counting = 62247.38220519 -60631.02115205 entropy T*S EENTRO = 0.00337346 eigenvalues EBANDS = -2373.76937010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71125305 eV energy without entropy = -375.71462651 energy(sigma->0) = -375.71237753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) :-0.4346953E+01 (-0.4927150E+00) number of electron 674.0000011 magnetization 55.9973299 augmentation part 200.9302112 magnetization 39.6192902 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.236123 electrons x Angstroem Tr[quadrupol] -14242.850054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction -4.710956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13589E+01 rms(broyden)= 0.13588E+01 rms(prec ) = 0.14515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.0122 0.7775 0.7775 0.5463 0.3146 0.3146 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93979631 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406355.55225360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23618858 PAW double counting = 61791.96375895 -60169.15589646 entropy T*S EENTRO = -0.00616253 eigenvalues EBANDS = -2394.09946394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05820572 eV energy without entropy = -380.05204319 energy(sigma->0) = -380.05615154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.2788076E+01 (-0.1636441E+00) number of electron 674.0000011 magnetization 53.9859542 augmentation part 200.7478807 magnetization 38.3115054 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.127912 electrons x Angstroem Tr[quadrupol] -14243.690320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction -1.788733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13408E+01 rms(broyden)= 0.13408E+01 rms(prec ) = 0.14222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 2.1110 1.0526 0.6578 0.6578 0.3427 0.3427 0.1051 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86317154 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406382.57484843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.09192582 PAW double counting = 61831.13313723 -60208.03018693 entropy T*S EENTRO = -0.00610695 eigenvalues EBANDS = -2370.93920079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84628153 eV energy without entropy = -382.84017457 energy(sigma->0) = -382.84424588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10025 total energy-change (2. order) :-0.4581410E+00 (-0.5224893E-01) number of electron 674.0000011 magnetization 51.8591742 augmentation part 200.5595095 magnetization 35.8993071 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.115132 electrons x Angstroem Tr[quadrupol] -14245.049545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -0.579481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94376E+00 rms(broyden)= 0.94374E+00 rms(prec ) = 0.97296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 2.1649 1.1083 0.6972 0.6972 0.5749 0.3163 0.3163 0.1051 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07251477 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406427.34744437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16890349 PAW double counting = 62025.41044031 -60404.10663070 entropy T*S EENTRO = -0.01001206 eigenvalues EBANDS = -2325.10802092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30442250 eV energy without entropy = -383.29441044 energy(sigma->0) = -383.30108515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.2919843E+01 (-0.5401799E-01) number of electron 674.0000011 magnetization 48.1213507 augmentation part 200.4840445 magnetization 32.4463844 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.126929 electrons x Angstroem Tr[quadrupol] -14246.042391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction 0.497268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88369E+00 rms(broyden)= 0.88367E+00 rms(prec ) = 0.91731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.1682 1.1159 1.1159 0.6434 0.6434 0.1051 0.3204 0.3204 0.3283 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14918005 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406457.98922317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.04811845 PAW double counting = 62065.10956209 -60444.57810300 entropy T*S EENTRO = -0.00518624 eigenvalues EBANDS = -2295.57444076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.22426562 eV energy without entropy = -386.21907938 energy(sigma->0) = -386.22253687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.4864675E+01 (-0.1237020E+00) number of electron 674.0000011 magnetization 43.5944226 augmentation part 200.3688727 magnetization 28.7953531 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.146832 electrons x Angstroem Tr[quadrupol] -14247.166473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction 1.013335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79306E+00 rms(broyden)= 0.79304E+00 rms(prec ) = 0.84806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.0588 2.0588 1.1765 0.5859 0.5859 0.6366 0.1051 0.3250 0.3250 0.2665 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66508791 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406494.52292109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.21676938 PAW double counting = 61956.60994959 -60335.71375179 entropy T*S EENTRO = -0.00492959 eigenvalues EBANDS = -2261.95497216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.08894079 eV energy without entropy = -391.08401120 energy(sigma->0) = -391.08729759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.5548849E+01 (-0.2027273E+00) number of electron 674.0000011 magnetization 37.1576153 augmentation part 200.2076243 magnetization 23.4607838 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.204171 electrons x Angstroem Tr[quadrupol] -14247.699480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -6.510152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64445E+00 rms(broyden)= 0.64443E+00 rms(prec ) = 0.68626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 2.9367 2.6874 1.1093 0.7893 0.6276 0.6276 0.3649 0.3248 0.3248 0.1051 0.2561 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14101193 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406523.55719084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.93298130 PAW double counting = 61722.92400439 -60100.22156888 entropy T*S EENTRO = -0.01379270 eigenvalues EBANDS = -2229.45906244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.63779027 eV energy without entropy = -396.62399757 energy(sigma->0) = -396.63319270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12634 total energy-change (2. order) :-0.6366485E+01 (-0.3580986E+00) number of electron 674.0000011 magnetization 35.0663799 augmentation part 200.0899346 magnetization 23.8004452 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.238568 electrons x Angstroem Tr[quadrupol] -14248.415892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -11.165933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69558E+00 rms(broyden)= 0.69557E+00 rms(prec ) = 0.71814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 3.7523 2.4683 1.0263 0.9142 0.6120 0.6120 0.1051 0.3994 0.3415 0.3415 0.3045 0.2553 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48478477 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406545.36698252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25793888 PAW double counting = 61456.96432155 -59832.04047074 entropy T*S EENTRO = -0.01979373 eigenvalues EBANDS = -2207.89990091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.00427573 eV energy without entropy = -402.98448200 energy(sigma->0) = -402.99767782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.1362312E+01 (-0.4880350E-01) number of electron 674.0000011 magnetization 32.2429957 augmentation part 200.0650193 magnetization 21.8506719 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.256140 electrons x Angstroem Tr[quadrupol] -14248.467808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001919 eV added-field ion interaction -13.516824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66453E+00 rms(broyden)= 0.66452E+00 rms(prec ) = 0.68847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8794 4.3068 2.4153 0.9972 0.9972 0.6079 0.6079 0.4723 0.4723 0.1051 0.3140 0.3140 0.2715 0.2094 0.2205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13363993 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406545.75738962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.48698802 PAW double counting = 61430.38276398 -59805.30042840 entropy T*S EENTRO = -0.01485597 eigenvalues EBANDS = -2205.91313238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.36658746 eV energy without entropy = -404.35173149 energy(sigma->0) = -404.36163547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.2347240E+01 (-0.7251545E-01) number of electron 674.0000011 magnetization 25.3295330 augmentation part 200.0338988 magnetization 15.8342619 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.264420 electrons x Angstroem Tr[quadrupol] -14248.573245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002045 eV added-field ion interaction -13.164827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61326E+00 rms(broyden)= 0.61326E+00 rms(prec ) = 0.64374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 6.4866 2.2681 1.1046 1.1046 0.8961 0.6668 0.6668 0.5908 0.3507 0.3222 0.3222 0.1051 0.2568 0.2079 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.48551097 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406541.26627523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.73377790 PAW double counting = 61417.25727548 -59792.17133093 entropy T*S EENTRO = -0.00476651 eigenvalues EBANDS = -2211.36384658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.71382792 eV energy without entropy = -406.70906142 energy(sigma->0) = -406.71223909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13460 total energy-change (2. order) :-0.3886858E+01 (-0.2529793E+00) number of electron 674.0000011 magnetization 21.3426635 augmentation part 200.0133184 magnetization 14.4070361 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.269034 electrons x Angstroem Tr[quadrupol] -14248.614210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002117 eV added-field ion interaction -13.394534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57383E+00 rms(broyden)= 0.57382E+00 rms(prec ) = 0.59216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 8.4502 2.1836 1.3727 1.3727 0.9167 0.6669 0.6669 0.5952 0.1051 0.3878 0.3225 0.3225 0.2832 0.2617 0.2078 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.25573146 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406521.27219811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57847061 PAW double counting = 61408.79057285 -59783.97681263 entropy T*S EENTRO = -0.02659600 eigenvalues EBANDS = -2231.56568089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60068574 eV energy without entropy = -410.57408974 energy(sigma->0) = -410.59182041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.1927639E+01 (-0.6614944E-01) number of electron 674.0000011 magnetization 19.6537661 augmentation part 199.9950349 magnetization 14.7924141 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.226828 electrons x Angstroem Tr[quadrupol] -14248.586950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction -9.262894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58272E+00 rms(broyden)= 0.58271E+00 rms(prec ) = 0.58966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1263 9.0069 2.1892 1.4333 1.4333 0.8794 0.6732 0.6732 0.6043 0.3904 0.3225 0.3225 0.1051 0.2592 0.2592 0.2076 0.2076 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38798358 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406500.10924281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70098652 PAW double counting = 61412.74360759 -59788.25133650 entropy T*S EENTRO = -0.02869448 eigenvalues EBANDS = -2256.58745511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.52832424 eV energy without entropy = -412.49962976 energy(sigma->0) = -412.51875941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.1092904E+01 (-0.1085224E-01) number of electron 674.0000011 magnetization 18.7974040 augmentation part 200.0041312 magnetization 14.7404086 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221231 electrons x Angstroem Tr[quadrupol] -14248.427395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -8.374254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57320E+00 rms(broyden)= 0.57319E+00 rms(prec ) = 0.57753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 9.0328 2.1913 1.4344 1.4344 0.8783 0.6737 0.6737 0.6048 0.3894 0.3224 0.3224 0.1051 0.2580 0.2580 0.2067 0.2035 0.1697 0.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27669737 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406488.75357070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57158227 PAW double counting = 61395.48399746 -59771.00709394 entropy T*S EENTRO = -0.02246882 eigenvalues EBANDS = -2268.78619935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62122874 eV energy without entropy = -413.59875992 energy(sigma->0) = -413.61373913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) :-0.4143654E+00 (-0.3573880E-02) number of electron 674.0000011 magnetization 17.0956125 augmentation part 200.0102694 magnetization 13.4161765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222038 electrons x Angstroem Tr[quadrupol] -14248.310323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction -8.404813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56993E+00 rms(broyden)= 0.56993E+00 rms(prec ) = 0.57493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0731 9.3654 2.2030 1.4333 1.4333 0.9004 0.6748 0.6748 0.6063 0.4178 0.4178 0.3905 0.3225 0.3225 0.1051 0.2797 0.2623 0.2078 0.1963 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24612765 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406483.30488046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15476689 PAW double counting = 61378.40557355 -59753.85408275 entropy T*S EENTRO = -0.01910178 eigenvalues EBANDS = -2274.27982420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03559412 eV energy without entropy = -414.01649234 energy(sigma->0) = -414.02922686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.3032384E+00 (-0.5239624E-02) number of electron 674.0000011 magnetization 13.6935949 augmentation part 200.0075973 magnetization 10.7310232 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219480 electrons x Angstroem Tr[quadrupol] -14248.152049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction -8.308003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57157E+00 rms(broyden)= 0.57157E+00 rms(prec ) = 0.57736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 10.5104 2.2036 1.4001 1.4001 0.9538 0.9538 0.9538 0.6682 0.6682 0.6161 0.4146 0.1051 0.3241 0.3241 0.2958 0.2958 0.2535 0.2078 0.1932 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34297052 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406475.07645738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83460798 PAW double counting = 61357.92887441 -59733.32576545 entropy T*S EENTRO = -0.01029625 eigenvalues EBANDS = -2282.64859336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33883255 eV energy without entropy = -414.32853630 energy(sigma->0) = -414.33540047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12185 total energy-change (2. order) :-0.4737001E+00 (-0.1315401E-01) number of electron 674.0000011 magnetization 9.5244346 augmentation part 200.0113720 magnetization 7.5811118 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200279 electrons x Angstroem Tr[quadrupol] -14247.866410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -7.581160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51038E+00 rms(broyden)= 0.51037E+00 rms(prec ) = 0.51510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 12.5378 2.1643 1.6804 1.6804 1.1879 1.1879 0.8510 0.6714 0.6714 0.6058 0.5232 0.1051 0.3226 0.3226 0.3678 0.3323 0.2543 0.2543 0.2078 0.1938 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07004925 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406459.70545279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30056075 PAW double counting = 61338.35423575 -59713.82644887 entropy T*S EENTRO = 0.00975126 eigenvalues EBANDS = -2298.63105495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81253261 eV energy without entropy = -414.82228388 energy(sigma->0) = -414.81578303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12055 total energy-change (2. order) :-0.4486472E+00 (-0.1073718E-01) number of electron 674.0000011 magnetization 7.2532775 augmentation part 200.0287964 magnetization 5.8182099 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.161127 electrons x Angstroem Tr[quadrupol] -14247.288974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000760 eV added-field ion interaction -4.656925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38817E+00 rms(broyden)= 0.38817E+00 rms(prec ) = 0.39991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 14.4471 2.0927 1.8125 1.8125 1.2818 1.2818 0.7088 0.7088 0.7153 0.6219 0.6219 0.4626 0.1051 0.3226 0.3226 0.3573 0.2882 0.2587 0.2363 0.2078 0.1937 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99469887 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406433.92899186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68802067 PAW double counting = 61343.60706729 -59719.40741275 entropy T*S EENTRO = 0.01090062 eigenvalues EBANDS = -2326.84128958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26117977 eV energy without entropy = -415.27208039 energy(sigma->0) = -415.26481331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.2665801E+00 (-0.5264637E-02) number of electron 674.0000011 magnetization 6.3793348 augmentation part 200.0534526 magnetization 5.3225737 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.142795 electrons x Angstroem Tr[quadrupol] -14246.654564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction -3.701035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35355E+00 rms(broyden)= 0.35355E+00 rms(prec ) = 0.37168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 16.2399 1.9902 1.8272 1.8272 1.4743 1.4743 0.8350 0.8350 0.7201 0.6439 0.6439 0.5167 0.3677 0.3229 0.3229 0.1051 0.3023 0.2650 0.2535 0.2078 0.1940 0.1835 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95075202 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406408.85779786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21375735 PAW double counting = 61384.55825209 -59760.89472592 entropy T*S EENTRO = 0.00794471 eigenvalues EBANDS = -2352.12176919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52775982 eV energy without entropy = -415.53570453 energy(sigma->0) = -415.53040806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.5130837E+00 (-0.4200232E-02) number of electron 674.0000011 magnetization 5.7863792 augmentation part 200.0982767 magnetization 4.7820148 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.133655 electrons x Angstroem Tr[quadrupol] -14245.929405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -2.267819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24261E+00 rms(broyden)= 0.24261E+00 rms(prec ) = 0.25922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 19.0793 2.0598 2.0598 1.7858 1.6959 1.6959 0.9290 0.9290 0.6515 0.6515 0.6805 0.5975 0.4612 0.1051 0.3707 0.3230 0.3230 0.3125 0.2571 0.2503 0.2077 0.1937 0.1672 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38404198 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406378.94725410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45361783 PAW double counting = 61452.80026037 -59829.87906581 entropy T*S EENTRO = 0.00729972 eigenvalues EBANDS = -2382.47557050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04084354 eV energy without entropy = -416.04814326 energy(sigma->0) = -416.04327678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.5504118E+00 (-0.3835532E-02) number of electron 674.0000011 magnetization 4.7853402 augmentation part 200.1584812 magnetization 3.8159822 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.112558 electrons x Angstroem Tr[quadrupol] -14245.093083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -0.902358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18727E+00 rms(broyden)= 0.18726E+00 rms(prec ) = 0.19902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 20.8181 2.1703 2.1703 1.9322 1.9322 1.5201 0.9630 0.9630 0.6634 0.6634 0.6438 0.6438 0.5609 0.1051 0.3955 0.3229 0.3229 0.3312 0.3019 0.2584 0.2481 0.2077 0.1937 0.1672 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74965475 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406346.80957711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64591434 PAW double counting = 61515.97946643 -59893.84387000 entropy T*S EENTRO = 0.00711247 eigenvalues EBANDS = -2414.93578320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59125535 eV energy without entropy = -416.59836781 energy(sigma->0) = -416.59362617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) :-0.3010984E+00 (-0.1899309E-02) number of electron 674.0000011 magnetization 3.9073693 augmentation part 200.1927116 magnetization 3.1212629 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.090208 electrons x Angstroem Tr[quadrupol] -14244.489604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -0.454037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14003E+00 rms(broyden)= 0.14003E+00 rms(prec ) = 0.14656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 21.6505 2.1304 2.1304 2.0661 2.0661 1.4863 0.9763 0.9763 0.6776 0.6776 0.6885 0.6885 0.5827 0.4412 0.1051 0.3230 0.3230 0.3550 0.3097 0.2653 0.2554 0.2487 0.2077 0.1937 0.1672 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19810858 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406324.61079542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16611675 PAW double counting = 61540.82498613 -59919.10433089 entropy T*S EENTRO = 0.00557557 eigenvalues EBANDS = -2436.98784143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89235374 eV energy without entropy = -416.89792931 energy(sigma->0) = -416.89421226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.1694294E+00 (-0.1162694E-02) number of electron 674.0000011 magnetization 3.0615230 augmentation part 200.2159248 magnetization 2.4625589 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.040730 electrons x Angstroem Tr[quadrupol] -14243.976811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.784793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11440E+00 rms(broyden)= 0.11439E+00 rms(prec ) = 0.12358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 22.2601 2.4138 2.4138 1.8823 1.8823 1.4583 0.9846 0.9846 0.7831 0.7831 0.6639 0.6639 0.5857 0.4969 0.1051 0.3757 0.3230 0.3230 0.3222 0.3009 0.2576 0.2500 0.2077 0.1936 0.1936 0.1673 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86754204 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406309.39918043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88569091 PAW double counting = 61551.84099615 -59930.35601446 entropy T*S EENTRO = 0.00359158 eigenvalues EBANDS = -2450.52023589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06178311 eV energy without entropy = -417.06537469 energy(sigma->0) = -417.06298030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.9413770E-01 (-0.8827470E-03) number of electron 674.0000011 magnetization 2.1288390 augmentation part 200.2335187 magnetization 1.7079980 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015171 electrons x Angstroem Tr[quadrupol] -14243.603067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.891126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83551E-01 rms(broyden)= 0.83549E-01 rms(prec ) = 0.88455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 22.6155 2.5663 2.5663 1.7949 1.7949 1.4574 1.0540 1.0540 0.8123 0.8123 0.6593 0.6593 0.5726 0.5726 0.4368 0.1051 0.3230 0.3230 0.3540 0.3082 0.2774 0.2574 0.2476 0.2077 0.1937 0.1672 0.1746 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76125021 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406296.11796606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69445074 PAW double counting = 61563.54760052 -59942.28389666 entropy T*S EENTRO = 0.00144534 eigenvalues EBANDS = -2464.37463187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15592081 eV energy without entropy = -417.15736615 energy(sigma->0) = -417.15640259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.1094075E+00 (-0.8251200E-03) number of electron 674.0000011 magnetization 1.5125477 augmentation part 200.2430086 magnetization 1.2898046 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.013577 electrons x Angstroem Tr[quadrupol] -14243.077877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.878507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80916E-01 rms(broyden)= 0.80914E-01 rms(prec ) = 0.88208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 22.8846 2.6677 2.6677 1.6483 1.5816 1.5816 1.2300 1.2300 0.7632 0.7632 0.6617 0.6617 0.7204 0.6040 0.6040 0.1051 0.3894 0.3229 0.3229 0.3464 0.3091 0.2718 0.2571 0.2496 0.2077 0.1937 0.1730 0.1673 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77387054 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406280.53319938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50769752 PAW double counting = 61569.38653964 -59948.24860122 entropy T*S EENTRO = -0.00060366 eigenvalues EBANDS = -2479.76685868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26532827 eV energy without entropy = -417.26472461 energy(sigma->0) = -417.26512705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.6787157E-01 (-0.7194116E-03) number of electron 674.0000011 magnetization 0.6816097 augmentation part 200.2362353 magnetization 0.5850323 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.019401 electrons x Angstroem Tr[quadrupol] -14242.699554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.255356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57876E-01 rms(broyden)= 0.57874E-01 rms(prec ) = 0.61066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 23.4866 2.8301 2.8301 2.0290 1.4381 1.4381 1.3089 1.0910 1.0910 0.8068 0.8068 0.6647 0.6647 0.5816 0.5816 0.4889 0.1051 0.3228 0.3228 0.3661 0.3341 0.3082 0.2642 0.2554 0.2489 0.2077 0.1937 0.1730 0.1673 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39701595 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406270.45943509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44520193 PAW double counting = 61552.55437576 -59931.18857993 entropy T*S EENTRO = -0.00059973 eigenvalues EBANDS = -2489.69700571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33319984 eV energy without entropy = -417.33260011 energy(sigma->0) = -417.33299993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.9154735E-01 (-0.8975672E-03) number of electron 674.0000011 magnetization -0.1997579 augmentation part 200.2323789 magnetization -0.1288987 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.017466 electrons x Angstroem Tr[quadrupol] -14242.267193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.078049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53112E-01 rms(broyden)= 0.53110E-01 rms(prec ) = 0.55297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 24.1033 2.9646 2.9646 2.0773 1.5801 1.5801 1.6373 1.0675 1.0675 0.8381 0.8381 0.6642 0.6642 0.6380 0.5761 0.5761 0.1051 0.3993 0.3229 0.3229 0.3555 0.3052 0.3026 0.2571 0.2511 0.2511 0.2077 0.1937 0.1729 0.1673 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57432535 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406256.99009881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33613949 PAW double counting = 61542.48690497 -59920.97821378 entropy T*S EENTRO = -0.00065545 eigenvalues EBANDS = -2503.46897593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42474719 eV energy without entropy = -417.42409174 energy(sigma->0) = -417.42452871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.8898990E-01 (-0.1139862E-02) number of electron 674.0000011 magnetization -0.4842200 augmentation part 200.2313086 magnetization -0.2485644 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022871 electrons x Angstroem Tr[quadrupol] -14241.792953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.343392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68325E-01 rms(broyden)= 0.68324E-01 rms(prec ) = 0.71901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 24.3158 3.7137 2.3770 2.3770 1.6914 1.5860 1.5860 1.1489 1.1489 0.8480 0.8480 0.6630 0.6630 0.6373 0.5935 0.5935 0.4267 0.1051 0.3229 0.3229 0.3520 0.3370 0.3121 0.2669 0.2591 0.2493 0.2077 0.2313 0.1937 0.1729 0.1672 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30897633 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406242.56355088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21387658 PAW double counting = 61542.53428598 -59920.98949780 entropy T*S EENTRO = -0.00017504 eigenvalues EBANDS = -2517.63347924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51373710 eV energy without entropy = -417.51356206 energy(sigma->0) = -417.51367875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.4627665E-01 (-0.4912832E-03) number of electron 674.0000011 magnetization -0.4631740 augmentation part 200.2307950 magnetization -0.1864435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.031392 electrons x Angstroem Tr[quadrupol] -14241.573505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.750280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60592E-01 rms(broyden)= 0.60591E-01 rms(prec ) = 0.62871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.3615 4.6087 2.4691 2.4691 1.6218 1.5077 1.5077 1.3066 1.3066 0.8726 0.8726 0.6653 0.6653 0.6183 0.6183 0.5962 0.5465 0.1051 0.3229 0.3229 0.3875 0.3657 0.3115 0.2973 0.2590 0.2507 0.2507 0.2077 0.1937 0.1672 0.1679 0.1729 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90207431 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406236.16024770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16000820 PAW double counting = 61542.38069162 -59920.80059604 entropy T*S EENTRO = 0.00035748 eigenvalues EBANDS = -2523.65812859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56001375 eV energy without entropy = -417.56037123 energy(sigma->0) = -417.56013291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.7154313E-01 (-0.6508976E-03) number of electron 674.0000011 magnetization -0.2096887 augmentation part 200.2281659 magnetization 0.0356785 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.045226 electrons x Angstroem Tr[quadrupol] -14241.403540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.386613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45965E-01 rms(broyden)= 0.45965E-01 rms(prec ) = 0.47349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 24.2536 5.1212 2.6049 2.6049 1.5061 1.5061 1.5423 1.3764 1.3764 0.9016 0.9016 0.6681 0.6681 0.6585 0.6585 0.5670 0.5670 0.4490 0.1051 0.3229 0.3229 0.3725 0.3526 0.3088 0.2869 0.2583 0.2493 0.2493 0.2077 0.1937 0.1729 0.1679 0.1673 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26571037 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406231.82145745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10394590 PAW double counting = 61539.60010627 -59917.93077727 entropy T*S EENTRO = 0.00028137 eigenvalues EBANDS = -2527.46519304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63155688 eV energy without entropy = -417.63183825 energy(sigma->0) = -417.63165067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11729 total energy-change (2. order) :-0.4930378E-01 (-0.5768324E-03) number of electron 674.0000011 magnetization -0.1398933 augmentation part 200.2232220 magnetization 0.0196897 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061790 electrons x Angstroem Tr[quadrupol] -14241.307342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -3.076381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26372E-01 rms(broyden)= 0.26371E-01 rms(prec ) = 0.26921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 24.3087 5.8284 2.6347 2.6347 1.4958 1.4958 1.5185 1.5043 1.5043 0.9206 0.9206 0.7570 0.7570 0.6678 0.6678 0.5905 0.5767 0.5767 0.1051 0.3995 0.3677 0.3229 0.3229 0.3156 0.3083 0.2707 0.2579 0.2484 0.2484 0.2077 0.1937 0.1729 0.1673 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57589029 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406230.06783271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08431706 PAW double counting = 61536.04989506 -59914.27689353 entropy T*S EENTRO = -0.00000183 eigenvalues EBANDS = -2528.66206198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68086066 eV energy without entropy = -417.68085883 energy(sigma->0) = -417.68086005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.6145651E-01 (-0.4087795E-03) number of electron 674.0000011 magnetization -0.2076790 augmentation part 200.2215651 magnetization -0.0960843 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.077736 electrons x Angstroem Tr[quadrupol] -14241.201273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -3.638369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18896E-01 rms(broyden)= 0.18895E-01 rms(prec ) = 0.20345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 24.5392 7.2002 2.6847 2.6847 1.8602 1.8602 1.4920 1.4920 1.2522 0.9279 0.9279 0.8302 0.8302 0.6667 0.6667 0.6503 0.6503 0.5913 0.5211 0.1051 0.3863 0.3229 0.3229 0.3637 0.3092 0.3092 0.2682 0.2577 0.2495 0.2466 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01383706 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406227.47751119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02840581 PAW double counting = 61537.74568251 -59915.96483161 entropy T*S EENTRO = -0.00021696 eigenvalues EBANDS = -2530.70350976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74231717 eV energy without entropy = -417.74210020 energy(sigma->0) = -417.74224485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.7032521E-01 (-0.3685248E-03) number of electron 674.0000011 magnetization -0.1770256 augmentation part 200.2225805 magnetization -0.0766282 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.088432 electrons x Angstroem Tr[quadrupol] -14241.098393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -3.875137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17770E-01 rms(broyden)= 0.17770E-01 rms(prec ) = 0.20215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 24.6327 8.8701 2.8581 2.8581 1.8983 1.8983 1.5320 1.5320 1.1829 0.9904 0.9904 0.7988 0.7988 0.6672 0.6672 0.7345 0.7345 0.5853 0.5853 0.1051 0.4024 0.3229 0.3229 0.3651 0.3651 0.3085 0.3085 0.2669 0.2572 0.2493 0.2469 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77701724 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406224.35833857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95221029 PAW double counting = 61539.93808315 -59918.18527570 entropy T*S EENTRO = -0.00022232 eigenvalues EBANDS = -2533.55194345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81264238 eV energy without entropy = -417.81242006 energy(sigma->0) = -417.81256827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.9808410E-01 (-0.3459160E-03) number of electron 674.0000011 magnetization -0.0786322 augmentation part 200.2238841 magnetization -0.0104881 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.098074 electrons x Angstroem Tr[quadrupol] -14241.040806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -4.005013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12911E-01 rms(broyden)= 0.12910E-01 rms(prec ) = 0.13436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6323 24.4766 10.4648 2.9993 2.9993 2.2016 1.5517 1.5517 1.4479 1.4479 1.0394 1.0394 1.0435 0.7839 0.7839 0.6674 0.6674 0.6211 0.6064 0.6064 0.5007 0.1051 0.3860 0.3694 0.3229 0.3229 0.3228 0.3099 0.2961 0.2657 0.2572 0.2495 0.2464 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64708852 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406222.58165746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85726549 PAW double counting = 61541.23742710 -59919.49586177 entropy T*S EENTRO = -0.00020080 eigenvalues EBANDS = -2535.19061452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91072648 eV energy without entropy = -417.91052568 energy(sigma->0) = -417.91065955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.4502330E-01 (-0.8472062E-04) number of electron 674.0000011 magnetization -0.0347386 augmentation part 200.2243829 magnetization -0.0009292 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105988 electrons x Angstroem Tr[quadrupol] -14241.063675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -3.695743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80024E-02 rms(broyden)= 0.80019E-02 rms(prec ) = 0.85100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 24.3981 11.3160 3.0867 3.0867 2.3858 1.5515 1.5515 1.4973 1.4973 1.0584 1.0584 1.0102 0.8160 0.8160 0.6671 0.6671 0.6233 0.6233 0.5916 0.5319 0.1051 0.4103 0.3932 0.3229 0.3229 0.3651 0.3103 0.3091 0.2795 0.2664 0.2572 0.2493 0.2466 0.2077 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95631168 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406222.60453163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81600746 PAW double counting = 61543.49164102 -59921.77452744 entropy T*S EENTRO = -0.00024738 eigenvalues EBANDS = -2535.45623045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95574978 eV energy without entropy = -417.95550239 energy(sigma->0) = -417.95566731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.1061989E-01 (-0.2389683E-04) number of electron 674.0000011 magnetization -0.0192165 augmentation part 200.2257838 magnetization -0.0009237 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110759 electrons x Angstroem Tr[quadrupol] -14241.080408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -3.531647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48752E-02 rms(broyden)= 0.48748E-02 rms(prec ) = 0.56086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6249 24.3616 11.6801 3.1004 3.1004 2.4258 1.5456 1.5456 1.5964 1.5964 1.0719 1.0437 1.0437 0.8299 0.8299 0.6675 0.6675 0.6698 0.6698 0.6138 0.5526 0.5526 0.1051 0.3229 0.3229 0.3903 0.3721 0.3450 0.3075 0.3075 0.2077 0.2701 0.2595 0.2559 0.2463 0.2498 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12037729 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406222.79404638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80425776 PAW double counting = 61545.33421293 -59923.64689145 entropy T*S EENTRO = -0.00031512 eigenvalues EBANDS = -2535.39979167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96636967 eV energy without entropy = -417.96605455 energy(sigma->0) = -417.96626463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8825 total energy-change (2. order) :-0.1760915E-02 (-0.8298791E-05) number of electron 674.0000011 magnetization -0.0047402 augmentation part 200.2261079 magnetization 0.0078101 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113343 electrons x Angstroem Tr[quadrupol] -14241.105426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction -3.275867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34967E-02 rms(broyden)= 0.34964E-02 rms(prec ) = 0.39544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6119 24.3360 11.8614 3.1114 3.1114 2.4409 1.6995 1.6995 1.5385 1.5385 1.2122 1.0547 1.0547 0.8485 0.8485 0.6674 0.6674 0.6986 0.6986 0.6734 0.5810 0.5810 0.1051 0.3906 0.3906 0.3229 0.3229 0.3611 0.3139 0.3139 0.2979 0.2077 0.2662 0.2574 0.2528 0.2470 0.2482 0.1937 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37613991 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406223.17895479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80390436 PAW double counting = 61545.04161972 -59923.35790716 entropy T*S EENTRO = -0.00031238 eigenvalues EBANDS = -2535.26844722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96813058 eV energy without entropy = -417.96781820 energy(sigma->0) = -417.96802646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8377 total energy-change (2. order) :-0.6502984E-03 (-0.5276481E-05) number of electron 674.0000011 magnetization 0.0077835 augmentation part 200.2260790 magnetization 0.0146923 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.115808 electrons x Angstroem Tr[quadrupol] -14241.134625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -3.001576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24289E-02 rms(broyden)= 0.24286E-02 rms(prec ) = 0.26059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 24.2978 11.9355 3.1544 3.1544 2.4936 1.8256 1.8256 1.5330 1.5330 1.2833 1.0984 1.0984 0.8656 0.8656 0.6675 0.6675 0.7142 0.7142 0.7166 0.5967 0.5967 0.4701 0.1051 0.4012 0.3229 0.3229 0.3773 0.3623 0.3099 0.3099 0.2899 0.2077 0.1937 0.2665 0.2574 0.2459 0.2486 0.2486 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65041477 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406223.77346747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80539699 PAW double counting = 61544.35019899 -59922.66771811 entropy T*S EENTRO = -0.00033052 eigenvalues EBANDS = -2534.94910250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96878088 eV energy without entropy = -417.96845036 energy(sigma->0) = -417.96867071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7297 total energy-change (2. order) :-0.3437093E-03 (-0.1830002E-05) number of electron 674.0000011 magnetization 0.0204946 augmentation part 200.2259924 magnetization 0.0233000 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.119788 electrons x Angstroem Tr[quadrupol] -14240.916791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -7.393589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30469E-02 rms(broyden)= 0.30466E-02 rms(prec ) = 0.41907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5861 24.2741 12.0023 3.0480 3.0480 2.5858 1.9770 1.9770 1.5366 1.5366 1.3182 1.1579 1.1579 0.8819 0.8819 0.7762 0.7762 0.6674 0.6674 0.6808 0.6106 0.6106 0.5372 0.1051 0.4107 0.3800 0.3800 0.3229 0.3229 0.3374 0.3065 0.3065 0.2847 0.2077 0.1937 0.2654 0.2573 0.2498 0.2455 0.2455 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25837401 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406224.19782291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80565907 PAW double counting = 61544.44658827 -59922.77145848 entropy T*S EENTRO = -0.00035528 eigenvalues EBANDS = -2530.12593624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96912459 eV energy without entropy = -417.96876931 energy(sigma->0) = -417.96900616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7051 total energy-change (2. order) :-0.2749447E-03 (-0.1430745E-05) number of electron 674.0000011 magnetization 0.0172644 augmentation part 200.2256954 magnetization 0.0159000 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.124211 electrons x Angstroem Tr[quadrupol] -14240.828915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -9.519562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33056E-02 rms(broyden)= 0.33054E-02 rms(prec ) = 0.48323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 24.2950 12.0497 2.9639 2.9639 2.6158 2.6158 1.5370 1.5370 1.5286 1.5286 1.2126 1.0781 1.0781 0.8566 0.8566 0.8765 0.6673 0.6673 0.6511 0.6511 0.5873 0.5873 0.5199 0.1051 0.3920 0.3920 0.3229 0.3229 0.3617 0.3230 0.3059 0.3059 0.2077 0.1937 0.2749 0.2646 0.2574 0.2491 0.2470 0.2434 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.13236942 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406224.70227293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80753109 PAW double counting = 61543.98802298 -59922.31170063 entropy T*S EENTRO = -0.00035382 eigenvalues EBANDS = -2527.49882261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96939954 eV energy without entropy = -417.96904572 energy(sigma->0) = -417.96928160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6709 total energy-change (2. order) :-0.4473186E-03 (-0.7550481E-06) number of electron 674.0000011 magnetization 0.0096735 augmentation part 200.2257732 magnetization 0.0082527 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125861 electrons x Angstroem Tr[quadrupol] -14240.778006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -10.772588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13094E-02 rms(broyden)= 0.13090E-02 rms(prec ) = 0.15251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 24.1801 12.0347 3.7960 2.4484 2.1790 2.1790 1.5213 1.5213 1.3646 1.3646 1.0582 0.8791 0.8791 0.7049 0.7049 0.6131 0.6131 0.5491 0.4901 0.4901 0.0849 0.4000 0.3887 0.3558 0.1729 0.1650 0.1674 0.1681 0.1937 0.2077 0.3193 0.3141 0.3061 0.2803 0.2725 0.2618 0.2559 0.2518 0.2435 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87933209 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406224.97096937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80806961 PAW double counting = 61543.51813706 -59921.84010481 entropy T*S EENTRO = -0.00034450 eigenvalues EBANDS = -2525.97979391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96984685 eV energy without entropy = -417.96950236 energy(sigma->0) = -417.96973202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6626 total energy-change (2. order) :-0.3477326E-03 (-0.6221197E-06) number of electron 674.0000011 magnetization 0.0047066 augmentation part 200.2259998 magnetization 0.0046791 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126365 electrons x Angstroem Tr[quadrupol] -14240.763057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -11.192742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10067E-02 rms(broyden)= 0.10063E-02 rms(prec ) = 0.11867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 24.1796 12.0197 3.8526 2.4933 2.1914 2.1914 1.5215 1.5215 1.6145 1.1784 1.1784 0.8768 0.8768 0.7087 0.7087 0.6039 0.6039 0.5638 0.5125 0.5125 0.0693 0.4295 0.3949 0.3644 0.3446 0.1729 0.1650 0.1674 0.1681 0.1938 0.2077 0.3221 0.3082 0.2962 0.2758 0.2758 0.2634 0.2565 0.2515 0.2431 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.45917425 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.14846071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80734120 PAW double counting = 61543.57697037 -59921.90349465 entropy T*S EENTRO = -0.00034262 eigenvalues EBANDS = -2525.37720940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97019459 eV energy without entropy = -417.96985197 energy(sigma->0) = -417.97008038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5141 total energy-change (2. order) :-0.2009312E-03 (-0.1776285E-06) number of electron 674.0000011 magnetization 0.0009828 augmentation part 200.2259223 magnetization 0.0021703 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126563 electrons x Angstroem Tr[quadrupol] -14240.764544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -11.210248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94598E-03 rms(broyden)= 0.94560E-03 rms(prec ) = 0.12509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 24.2076 11.9909 3.9326 2.6003 2.1685 2.0486 2.0486 1.5161 1.5161 1.1909 1.1909 0.9004 0.9004 0.7410 0.7410 0.6523 0.6523 0.5952 0.5952 0.5285 0.5285 0.0753 0.3969 0.3900 0.3517 0.1729 0.1650 0.1673 0.1682 0.3243 0.3208 0.1938 0.2077 0.3044 0.2793 0.2793 0.2655 0.2577 0.2428 0.2518 0.2518 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.44166706 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.30459314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80768184 PAW double counting = 61543.36364407 -59921.68934677 entropy T*S EENTRO = -0.00034420 eigenvalues EBANDS = -2525.20493135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97039552 eV energy without entropy = -417.97005132 energy(sigma->0) = -417.97028078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4654 total energy-change (2. order) :-0.2474109E-03 (-0.1033977E-06) number of electron 674.0000011 magnetization -0.0029723 augmentation part 200.2258357 magnetization -0.0009255 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126844 electrons x Angstroem Tr[quadrupol] -14240.764028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -11.235153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66156E-03 rms(broyden)= 0.66102E-03 rms(prec ) = 0.81920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5846 24.2219 11.9605 4.1365 2.9809 2.3246 2.0612 2.0612 1.5150 1.5150 1.2777 1.2777 0.9492 0.9492 0.8025 0.8025 0.6421 0.6421 0.6189 0.6189 0.5240 0.5240 0.0755 0.4315 0.3964 0.3765 0.3583 0.1729 0.1650 0.1673 0.1682 0.1938 0.2077 0.3222 0.3180 0.3046 0.2784 0.2784 0.2653 0.2575 0.2427 0.2512 0.2512 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.41675976 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.44833201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80798999 PAW double counting = 61543.25225568 -59921.57763278 entropy T*S EENTRO = -0.00034076 eigenvalues EBANDS = -2525.03716979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97064293 eV energy without entropy = -417.97030217 energy(sigma->0) = -417.97052934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5118 total energy-change (2. order) :-0.3801036E-03 (-0.1718204E-06) number of electron 674.0000011 magnetization -0.0012425 augmentation part 200.2257657 magnetization 0.0014514 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.126961 electrons x Angstroem Tr[quadrupol] -14240.780950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -10.866762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54455E-03 rms(broyden)= 0.54390E-03 rms(prec ) = 0.61359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 24.2223 11.9609 4.5161 3.1549 2.2093 2.0774 2.0774 1.5363 1.5363 1.3426 1.3426 0.9192 0.9192 0.9130 0.8630 0.6482 0.6482 0.6332 0.6332 0.6003 0.5253 0.5253 0.0775 0.4007 0.3961 0.3547 0.3547 0.1729 0.1650 0.1673 0.1682 0.1938 0.2077 0.3214 0.3090 0.3035 0.2766 0.2766 0.2642 0.2567 0.2424 0.2513 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.78514953 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.60961431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80819043 PAW double counting = 61543.20597895 -59921.53161615 entropy T*S EENTRO = -0.00034401 eigenvalues EBANDS = -2525.24459445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97102303 eV energy without entropy = -417.97067902 energy(sigma->0) = -417.97090836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4666 total energy-change (2. order) :-0.3022306E-03 (-0.2226554E-06) number of electron 674.0000011 magnetization -0.0002059 augmentation part 200.2256959 magnetization 0.0016469 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.127008 electrons x Angstroem Tr[quadrupol] -14240.816982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -10.112827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41071E-03 rms(broyden)= 0.40986E-03 rms(prec ) = 0.49456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 20.5285 11.7680 4.1210 2.8687 2.1635 2.1635 1.5541 1.5541 1.3578 1.3578 0.8771 0.8771 0.8986 0.7210 0.7210 0.6478 0.5516 0.5516 0.0635 0.5082 0.3989 0.3989 0.3846 0.1934 0.1727 0.1650 0.1682 0.1676 0.3439 0.3270 0.3062 0.3062 0.2860 0.2800 0.2361 0.2621 0.2536 0.2427 0.2468 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53908413 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.76113547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80845278 PAW double counting = 61543.25133844 -59921.57764874 entropy T*S EENTRO = -0.00034294 eigenvalues EBANDS = -2525.84690043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97132526 eV energy without entropy = -417.97098232 energy(sigma->0) = -417.97121095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) :-0.2134715E-03 (-0.7889377E-07) number of electron 674.0000011 magnetization -0.0008376 augmentation part 200.2256927 magnetization 0.0004888 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.126784 electrons x Angstroem Tr[quadrupol] -14240.852248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -9.338477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45338E-03 rms(broyden)= 0.45261E-03 rms(prec ) = 0.60193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 20.6501 11.7605 4.1927 3.4006 2.2059 2.2059 1.5417 1.5417 1.3732 1.3732 1.0466 0.8728 0.8728 0.7797 0.7693 0.6708 0.5816 0.5636 0.5636 0.0636 0.4199 0.4199 0.3986 0.3786 0.1934 0.1726 0.1650 0.1681 0.1678 0.3420 0.3233 0.3034 0.3034 0.2871 0.2816 0.2365 0.2624 0.2429 0.2536 0.2469 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.31343551 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.78567692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80826514 PAW double counting = 61543.32703287 -59921.65391841 entropy T*S EENTRO = -0.00034369 eigenvalues EBANDS = -2526.59616021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97153873 eV energy without entropy = -417.97119504 energy(sigma->0) = -417.97142417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) :-0.2294167E-03 (-0.6098044E-07) number of electron 674.0000011 magnetization -0.0009312 augmentation part 200.2256763 magnetization 0.0002734 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.126718 electrons x Angstroem Tr[quadrupol] -14240.887322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -8.577478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30746E-03 rms(broyden)= 0.30633E-03 rms(prec ) = 0.35888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 20.6361 11.7615 4.5393 3.7588 2.2336 2.2336 1.5304 1.5304 1.4921 1.3357 1.3357 0.8798 0.8798 0.8499 0.7184 0.6780 0.6780 0.5632 0.5632 0.0645 0.4950 0.4036 0.4036 0.3825 0.3686 0.1935 0.1727 0.1650 0.1681 0.1677 0.3271 0.3233 0.3028 0.3028 0.2812 0.2812 0.2382 0.2595 0.2557 0.2424 0.2465 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07443589 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.84626844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80824736 PAW double counting = 61543.33157807 -59921.65867375 entropy T*S EENTRO = -0.00034476 eigenvalues EBANDS = -2527.29656950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97176815 eV energy without entropy = -417.97142339 energy(sigma->0) = -417.97165323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1754717E-03 (-0.6422590E-07) number of electron 674.0000011 magnetization -0.0014410 augmentation part 200.2256584 magnetization -0.0004539 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.126746 electrons x Angstroem Tr[quadrupol] -14240.903889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -8.201182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20845E-03 rms(broyden)= 0.20677E-03 rms(prec ) = 0.21698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 20.5867 11.7619 5.4185 3.8848 2.2822 2.2822 1.7654 1.5439 1.5439 1.3653 1.3653 0.8862 0.8862 0.8632 0.7518 0.7127 0.7127 0.5736 0.5736 0.5215 0.0659 0.4354 0.3961 0.3961 0.3819 0.3496 0.1934 0.1726 0.1650 0.1681 0.1677 0.3235 0.3029 0.3029 0.2918 0.2777 0.2737 0.2382 0.2575 0.2575 0.2424 0.2465 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.45073084 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.89504180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80823562 PAW double counting = 61543.32955388 -59921.65674375 entropy T*S EENTRO = -0.00034604 eigenvalues EBANDS = -2527.62415935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97194362 eV energy without entropy = -417.97159758 energy(sigma->0) = -417.97182828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.1436117E-03 (-0.6154181E-07) number of electron 674.0000011 magnetization -0.0015161 augmentation part 200.2256558 magnetization -0.0006234 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.126634 electrons x Angstroem Tr[quadrupol] -14240.939803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -7.438254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20537E-03 rms(broyden)= 0.20368E-03 rms(prec ) = 0.23284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 20.5888 11.7389 6.3878 3.9483 2.4412 2.2882 1.8334 1.5477 1.5477 1.4178 1.4178 1.0414 0.8864 0.8864 0.8450 0.7261 0.6798 0.5773 0.5773 0.5785 0.0555 0.5201 0.4150 0.4150 0.3893 0.3782 0.1933 0.1726 0.1650 0.1681 0.1678 0.3362 0.3239 0.3038 0.3038 0.2796 0.2796 0.2385 0.2423 0.2647 0.2574 0.2574 0.2464 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.21365968 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.92610903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80817507 PAW double counting = 61543.31515709 -59921.64230596 entropy T*S EENTRO = -0.00034602 eigenvalues EBANDS = -2528.35614504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97208723 eV energy without entropy = -417.97174121 energy(sigma->0) = -417.97197189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.7649102E-04 (-0.4366620E-07) number of electron 674.0000011 magnetization -0.0015707 augmentation part 200.2256493 magnetization -0.0008176 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.126558 electrons x Angstroem Tr[quadrupol] -14240.976292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -6.678614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14848E-03 rms(broyden)= 0.14612E-03 rms(prec ) = 0.15969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 12.0188 6.2460 6.2460 3.5582 2.5649 2.1542 1.9482 1.4606 1.4606 1.1187 1.1187 0.8520 0.8520 0.7188 0.7078 0.7078 0.5657 0.5657 0.0648 0.4911 0.4911 0.3984 0.3975 0.3728 0.1725 0.1678 0.1681 0.1650 0.3292 0.3292 0.3221 0.3107 0.2874 0.2823 0.2421 0.2454 0.2486 0.2511 0.2625 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97330091 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.93341645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80814603 PAW double counting = 61543.30175203 -59921.62877607 entropy T*S EENTRO = -0.00034745 eigenvalues EBANDS = -2529.10864971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97216373 eV energy without entropy = -417.97181627 energy(sigma->0) = -417.97204791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3217 total energy-change (2. order) :-0.3607530E-04 (-0.3888783E-07) number of electron 674.0000011 magnetization -0.0008959 augmentation part 200.2256479 magnetization -0.0002725 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.126539 electrons x Angstroem Tr[quadrupol] -14241.013588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -5.922526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12465E-03 rms(broyden)= 0.12184E-03 rms(prec ) = 0.14183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 12.0433 7.4966 5.6987 3.6896 2.6361 2.2008 1.9608 1.5955 1.5147 1.1352 1.1352 0.9198 0.9198 0.7453 0.7453 0.7072 0.6751 0.5478 0.5478 0.0700 0.4619 0.4619 0.3982 0.3752 0.1725 0.1649 0.1677 0.1681 0.3509 0.3310 0.3187 0.3134 0.3022 0.2821 0.2821 0.2419 0.2449 0.2483 0.2516 0.2626 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72938895 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.93866431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80813105 PAW double counting = 61543.28071308 -59921.60763460 entropy T*S EENTRO = -0.00034569 eigenvalues EBANDS = -2529.85961525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97219980 eV energy without entropy = -417.97185411 energy(sigma->0) = -417.97208457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3112 total energy-change (2. order) :-0.2791244E-04 (-0.3512592E-07) number of electron 674.0000011 magnetization -0.0005713 augmentation part 200.2256365 magnetization -0.0002020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126559 electrons x Angstroem Tr[quadrupol] -14241.070022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -4.790655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84814E-04 rms(broyden)= 0.80614E-04 rms(prec ) = 0.97022E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 12.1091 8.4743 5.4009 3.6846 2.7288 2.2301 2.0217 1.7887 1.4660 1.1435 1.1435 0.9840 0.9840 0.7740 0.7356 0.7128 0.7128 0.6189 0.5474 0.5474 0.0611 0.4612 0.4027 0.3833 0.1725 0.1675 0.1681 0.1649 0.3618 0.3304 0.3304 0.3209 0.3116 0.2828 0.2828 0.2351 0.2413 0.2459 0.2482 0.2648 0.2648 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86126003 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.93472928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80812437 PAW double counting = 61543.28330231 -59921.61017722 entropy T*S EENTRO = -0.00034735 eigenvalues EBANDS = -2530.99548754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97222771 eV energy without entropy = -417.97188036 energy(sigma->0) = -417.97211193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1317558E-04 (-0.1809572E-07) number of electron 674.0000011 magnetization -0.0007998 augmentation part 200.2256338 magnetization -0.0005570 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.126580 electrons x Angstroem Tr[quadrupol] -14241.107878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -4.036117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64690E-04 rms(broyden)= 0.59087E-04 rms(prec ) = 0.72760E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 12.2005 9.0947 5.6081 3.6395 2.8144 2.1423 2.1423 1.9176 1.4315 1.1313 1.1313 1.1416 0.8805 0.8805 0.7415 0.7257 0.7257 0.6129 0.5844 0.5463 0.5463 0.0574 0.4575 0.4003 0.3778 0.1726 0.1676 0.1681 0.1650 0.2019 0.3448 0.3331 0.3222 0.3040 0.3040 0.3062 0.2755 0.2644 0.2425 0.2498 0.2498 0.2482 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61579778 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.92983942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80810289 PAW double counting = 61543.28701947 -59921.61389497 entropy T*S EENTRO = -0.00034664 eigenvalues EBANDS = -2531.75490697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97224089 eV energy without entropy = -417.97189425 energy(sigma->0) = -417.97212534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2638 total energy-change (2. order) :-0.7455914E-05 (-0.1743517E-07) number of electron 674.0000011 magnetization -0.0007998 augmentation part 200.2256338 magnetization -0.0005570 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.126576 electrons x Angstroem Tr[quadrupol] -14241.126772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -3.658332 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.99358225 Ewald energy TEWEN = 356311.66519366 -Hartree energ DENC = -406225.92077129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80805211 PAW double counting = 61543.29186015 -59921.61877614 entropy T*S EENTRO = -0.00034645 eigenvalues EBANDS = -2532.14167595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97224834 eV energy without entropy = -417.97190190 energy(sigma->0) = -417.97213286 -------------------------------------------------------------------------------------------------------- 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 -73.8331 2 -73.8360 3 -73.8462 4 -73.8523 5 -73.8181 6 -73.8178 7 -73.8257 8 -73.8227 9 -73.8598 10 -73.8318 11 -73.8503 12 -73.8308 13 -73.8438 14 -73.8485 15 -73.8504 16 -73.8303 17 -74.3621 18 -74.3632 19 -74.3455 20 -74.3340 21 -74.3663 22 -74.3610 23 -74.3448 24 -74.3611 25 -74.3314 26 -74.3574 27 -74.3553 28 -74.3628 29 -74.3694 30 -74.3709 31 -74.3658 32 -74.3319 33 -74.3625 34 -74.3512 35 -74.3614 36 -74.3622 37 -74.3629 38 -74.3519 39 -74.3564 40 -74.3656 41 -74.3345 42 -74.3488 43 -74.3454 44 -74.3339 45 -74.3263 46 -74.3521 47 -74.3744 48 -74.3533 49 -73.8423 50 -73.8599 51 -73.8638 52 -73.8701 53 -74.2019 54 -73.8185 55 -73.8517 56 -73.8660 57 -73.8722 58 -73.8483 59 -73.8517 60 -73.8396 61 -73.8683 62 -73.8384 63 -73.8158 64 -73.8646 65 -40.1272 66 -39.7068 67 -39.4900 68 -40.5858 69 -76.8463 70 -77.1241 71 -76.9424 72 -75.9420 73 -95.1065 E-fermi : -0.1939 XC(G=0): -5.1126 alpha+bet : -5.3892 Fermi energy: -0.1938879747 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 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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) -37.79326 E6 (eV) : -19.9931 E8 (eV) : -17.8001 % 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 391748.23057391576.92520************ -254.05577 -157.95289 116.97268 Hartree402069.76805401904.90876************ -210.48223 -138.10006 83.85004 E(xc) -2991.14561 -2991.07330 -3009.35900 -0.14128 -0.12682 0.11083 Local ************************812607.54204 461.73194 301.57556 -194.84285 n-local 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-.182E+02 -.187E-04 -.915E-05 -.620E-04 ----------------------------------------------------------------------------------------------- -.330E+02 -.110E+02 0.231E+02 -.199E-12 0.142E-12 0.134E-10 0.330E+02 0.110E+02 -.231E+02 0.196E-03 -.703E-04 -.227E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96424 6.34938 0.04050 0.001990 0.002506 0.003632 9.58041 8.75207 0.03908 0.003107 0.000214 0.010034 8.19458 6.35206 0.06018 0.003716 -0.002124 0.007197 6.80874 8.75016 0.06111 0.001630 0.004310 0.004480 12.34870 3.94902 0.03450 0.000873 -0.000455 -0.003331 10.96611 1.54937 0.04190 -0.001048 0.003432 0.003561 9.58124 3.95024 0.04638 0.001730 -0.001112 0.002961 2.64998 1.54962 0.02951 -0.000573 0.002715 0.004087 15.12497 8.75095 0.06231 -0.001807 0.001776 0.002692 13.73708 6.35230 0.04621 -0.000795 -0.001999 0.005059 12.35025 8.75133 0.04696 0.000430 0.000085 0.003859 5.42436 6.35218 0.06118 -0.001095 -0.000408 0.002683 8.19552 1.54955 0.04477 0.001025 0.001411 0.007967 6.81130 3.95076 0.05606 -0.000668 0.000876 -0.001276 5.42269 1.54845 0.04513 0.001505 0.003741 -0.004246 4.03702 3.94938 0.04115 -0.001787 0.002333 -0.005409 12.34938 7.14519 2.33802 -0.002111 -0.004432 0.006337 10.96085 4.74179 2.34110 0.001075 -0.003510 -0.004075 9.57803 7.15002 2.34326 -0.002826 -0.004777 0.008126 13.73449 4.74426 2.32713 0.003341 -0.004987 0.007474 10.96382 9.54517 2.34312 -0.000171 0.000012 -0.001166 4.03393 2.34285 2.33029 -0.001742 -0.000326 -0.000702 8.19543 9.54558 2.33773 -0.005297 -0.001239 0.004689 12.34525 2.33698 2.33042 0.002546 0.001466 0.002154 8.18900 4.74852 2.35640 -0.008651 -0.004785 0.006466 6.80206 7.14168 2.37325 -0.003030 -0.008183 0.003854 5.42007 4.74427 2.34985 -0.005388 -0.002054 0.010125 15.12484 7.14185 2.36146 -0.001426 -0.009836 0.002589 9.57957 2.33974 2.34271 -0.005656 -0.000188 0.006890 13.73415 9.54292 2.34691 -0.002436 -0.003259 0.004704 6.80758 2.34272 2.34283 -0.006917 -0.002798 0.001544 16.50863 9.53178 2.36076 -0.004188 -0.001690 0.001937 5.42197 3.12753 4.59378 -0.005363 0.000570 0.001886 4.02766 5.52900 4.60124 0.005943 0.000585 0.013246 2.62816 3.12898 4.57437 0.017223 0.001630 0.003382 12.33833 5.52987 4.58676 0.005325 -0.005930 -0.005840 6.81139 0.73957 4.60296 -0.006352 -0.012801 -0.004822 10.96127 7.93506 4.59991 -0.007040 -0.010469 -0.003402 4.02951 0.73695 4.59592 -0.008672 -0.013122 -0.011472 13.73168 7.94123 4.60402 -0.004274 -0.012228 -0.003162 9.57281 5.53284 4.60828 -0.008694 -0.012821 -0.007967 8.20036 3.13683 4.60548 -0.019447 -0.004085 -0.002655 6.79490 5.53312 4.63535 -0.008751 0.005419 0.021874 10.95473 3.13186 4.60901 -0.003416 -0.006682 -0.011514 8.19123 7.93887 4.61123 -0.007055 -0.012647 0.000823 1.25386 0.72890 4.60123 -0.007109 -0.006373 -0.008437 5.41755 7.91397 4.65838 -0.000740 -0.013200 0.001640 9.58105 0.73330 4.60560 -0.007193 -0.009116 -0.004823 6.81086 3.89098 6.90142 -0.012698 0.012798 0.005169 5.41436 1.51196 6.90007 -0.006152 -0.000124 -0.020726 4.00562 3.88538 6.84844 0.013373 0.011208 0.024467 8.19126 1.52185 6.91697 -0.018699 -0.010862 -0.005403 5.40791 6.30037 6.95226 -0.020270 0.002697 0.072322 15.10494 8.73909 6.91096 -0.002946 -0.010051 -0.013310 13.69813 6.32588 6.86576 0.008034 -0.014155 0.013417 12.33903 8.73029 6.90190 -0.005169 -0.014905 -0.009791 2.63518 1.51587 6.89645 0.004678 0.002303 -0.014995 12.33275 3.92239 6.89975 0.003886 -0.012486 -0.022302 10.95723 1.52679 6.91339 -0.007303 -0.013937 -0.010154 9.57315 3.92344 6.93893 -0.007129 -0.015265 -0.029226 9.57077 8.72391 6.90367 -0.009262 -0.013021 -0.009985 8.20113 6.32189 6.91596 -0.008504 -0.024497 0.041476 6.80891 8.73303 6.91923 -0.002240 -0.011569 -0.013323 10.95093 6.32641 6.90628 0.003360 -0.017623 -0.018166 8.75109 3.17331 9.23649 -0.044353 -0.018442 -0.034796 8.31651 5.66436 9.05213 -0.016230 0.043925 0.377019 5.60170 5.17067 9.48530 0.025855 0.069358 0.007181 5.36964 6.73595 9.61390 -0.084588 -0.178591 -0.184638 8.33473 5.73468 10.07954 0.001606 -0.098882 -0.130798 5.06617 5.94771 9.11098 0.140125 0.410935 0.304665 8.82101 3.26071 10.23346 -0.043800 0.031368 0.035328 6.46142 4.10140 10.33271 0.234426 -0.019517 -0.024653 7.83380 4.39000 10.83613 -0.045741 0.033889 -0.422432 ----------------------------------------------------------------------------------- total drift: 0.000117 -0.000488 -0.001536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7655130246 eV energy without entropy= -455.7651665754 energy(sigma->0) = -455.76539754 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.374 0.213 7.203 7.791 2 0.375 0.213 7.203 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.374 0.213 7.205 7.791 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.212 7.204 7.790 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.376 0.213 7.202 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.374 0.213 7.204 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.272 7.195 7.832 19 0.365 0.272 7.198 7.835 20 0.364 0.272 7.200 7.837 21 0.365 0.273 7.197 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.835 24 0.365 0.272 7.196 7.833 25 0.364 0.271 7.200 7.836 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.197 7.835 32 0.365 0.271 7.201 7.837 33 0.366 0.273 7.198 7.837 34 0.366 0.274 7.198 7.838 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.215 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.215 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.355 0.241 7.164 7.761 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.211 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.792 59 0.375 0.215 7.202 7.792 60 0.378 0.219 7.209 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.222 7.216 7.819 63 0.374 0.212 7.209 7.795 64 0.375 0.216 7.201 7.793 65 1.123 0.620 0.328 2.071 66 1.101 0.616 0.307 2.024 67 1.115 0.710 0.331 2.156 68 1.163 0.608 0.343 2.114 69 0.151 0.632 0.000 0.783 70 0.147 0.640 0.000 0.786 71 0.150 0.634 0.000 0.784 72 0.152 0.629 0.000 0.782 73 0.518 0.671 0.099 1.287 -------------------------------------------------- tot 29.30 21.36 462.23 512.89 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5296.649 User time (sec): 4257.213 System time (sec): 1039.436 Elapsed time (sec): 5300.799 Maximum memory used (kb): 215388. Average memory used (kb): N/A Minor page faults: 125352 Major page faults: 0 Voluntary context switches: 2994