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 2024.09.21 04:48:40 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 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 12 2.77 4 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 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 6 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 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 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 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 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.80 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.81 24 0.992 0.244 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 46 2.77 22 2.77 32 2.78 20 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 19 2.78 43 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 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 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 2.77 32 2.78 25 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 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 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 30 2.77 21 2.77 29 2.77 27 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.158- 27 2.76 47 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.82 35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 41 2.77 44 2.77 35 2.77 17 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 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- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.78 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 26 2.78 41 2.78 42 2.78 45 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 38 2.77 46 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 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 2.77 24 2.77 47 2.78 57 2.80 59 2.81 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.412 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.64 67 2.76 49 2.79 51 2.79 55 2.79 62 2.80 47 2.80 43 2.80 54 2.81 63 2.81 34 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.77 56 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 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 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 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.82 36 2.82 59 0.909 0.159 0.238- 58 2.76 54 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.81 60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.76 63 2.78 43 2.79 49 2.80 53 2.80 41 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 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.625 0.334 0.318- 71 1.00 60 2.54 66 0.458 0.588 0.312- 69 1.00 62 2.25 67 0.238 0.537 0.325- 70 1.01 68 1.59 72 1.61 53 2.76 68 0.137 0.700 0.329- 70 0.98 67 1.59 53 2.64 69 0.455 0.596 0.346- 66 1.00 70 0.149 0.617 0.313- 68 0.98 67 1.01 71 0.627 0.339 0.352- 65 1.00 72 0.370 0.427 0.355- 67 1.61 73 0.479 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658137750 0.661034320 0.001621370 0.408156680 0.911277420 0.001574710 0.408214660 0.661215960 0.002064850 0.158208720 0.911118300 0.002090210 0.908045820 0.411030730 0.001530310 0.908171320 0.161223560 0.001635440 0.658308420 0.411138940 0.001745080 0.158089000 0.161208780 0.001362320 0.908291100 0.911182390 0.002121240 0.908034780 0.661273650 0.001792610 0.658046470 0.911186550 0.001807320 0.158279580 0.661200560 0.002034030 0.658264680 0.161180170 0.001708200 0.408359530 0.411179040 0.002049710 0.408229080 0.161051670 0.001799620 0.158281020 0.411008330 0.001747170 0.741578380 0.744129300 0.080654350 0.741465100 0.493931750 0.080743210 0.491275470 0.744546710 0.080734790 0.991636110 0.494175570 0.080418150 0.491599560 0.994021560 0.080808420 0.241714350 0.244010380 0.080554180 0.241796620 0.994110760 0.080575880 0.991640110 0.243574120 0.080478730 0.491039090 0.494565480 0.081136450 0.241335320 0.743809830 0.081556630 0.241549030 0.494282240 0.081042360 0.992118320 0.743859320 0.081241320 0.741842040 0.243854600 0.080735390 0.741593040 0.993910990 0.080818550 0.491654770 0.244031490 0.080793880 0.992333630 0.992877130 0.081218690 0.325855330 0.326262480 0.158384740 0.075025760 0.576204480 0.158481660 0.074161340 0.326260680 0.157774630 0.824792460 0.576108790 0.158055220 0.575510370 0.077131200 0.158472230 0.575242850 0.826437860 0.158396870 0.324889290 0.076837250 0.158322350 0.824778560 0.827211210 0.158475850 0.575113130 0.576318010 0.158643100 0.575802310 0.327002140 0.158549550 0.324587770 0.576655770 0.159503260 0.824747430 0.326528940 0.158695980 0.325204760 0.826885080 0.158647640 0.074895240 0.076274420 0.158362750 0.076241720 0.824554120 0.160163750 0.825566430 0.076728250 0.158420760 0.411516330 0.405817040 0.237743570 0.409430120 0.157923690 0.237648960 0.158797170 0.404921530 0.236139340 0.659093880 0.158901600 0.238067270 0.159161780 0.656255340 0.238981200 0.906961080 0.910711940 0.237728420 0.905700710 0.659295950 0.236564230 0.658016980 0.909596710 0.237603850 0.158704490 0.158273240 0.237546160 0.908049190 0.408737330 0.237679950 0.908575430 0.159310650 0.237857420 0.659030530 0.408779920 0.238865780 0.408764470 0.908802860 0.237630170 0.410241320 0.658726520 0.238122980 0.159184850 0.909911370 0.237961210 0.658222360 0.658988360 0.237761310 0.624855440 0.333669480 0.318023470 0.457667820 0.588139760 0.311959230 0.237554820 0.536683780 0.325250110 0.137372490 0.700160750 0.328644980 0.454737170 0.596105300 0.346323230 0.148843920 0.617104490 0.312840280 0.627244240 0.339321170 0.352221860 0.370078640 0.427417530 0.354754500 0.478654640 0.457160850 0.372316350 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) 0.65813775 0.66103432 0.00162137 0.40815668 0.91127742 0.00157471 0.40821466 0.66121596 0.00206485 0.15820872 0.91111830 0.00209021 0.90804582 0.41103073 0.00153031 0.90817132 0.16122356 0.00163544 0.65830842 0.41113894 0.00174508 0.15808900 0.16120878 0.00136232 0.90829110 0.91118239 0.00212124 0.90803478 0.66127365 0.00179261 0.65804647 0.91118655 0.00180732 0.15827958 0.66120056 0.00203403 0.65826468 0.16118017 0.00170820 0.40835953 0.41117904 0.00204971 0.40822908 0.16105167 0.00179962 0.15828102 0.41100833 0.00174717 0.74157838 0.74412930 0.08065435 0.74146510 0.49393175 0.08074321 0.49127547 0.74454671 0.08073479 0.99163611 0.49417557 0.08041815 0.49159956 0.99402156 0.08080842 0.24171435 0.24401038 0.08055418 0.24179662 0.99411076 0.08057588 0.99164011 0.24357412 0.08047873 0.49103909 0.49456548 0.08113645 0.24133532 0.74380983 0.08155663 0.24154903 0.49428224 0.08104236 0.99211832 0.74385932 0.08124132 0.74184204 0.24385460 0.08073539 0.74159304 0.99391099 0.08081855 0.49165477 0.24403149 0.08079388 0.99233363 0.99287713 0.08121869 0.32585533 0.32626248 0.15838474 0.07502576 0.57620448 0.15848166 0.07416134 0.32626068 0.15777463 0.82479246 0.57610879 0.15805522 0.57551037 0.07713120 0.15847223 0.57524285 0.82643786 0.15839687 0.32488929 0.07683725 0.15832235 0.82477856 0.82721121 0.15847585 0.57511313 0.57631801 0.15864310 0.57580231 0.32700214 0.15854955 0.32458777 0.57665577 0.15950326 0.82474743 0.32652894 0.15869598 0.32520476 0.82688508 0.15864764 0.07489524 0.07627442 0.15836275 0.07624172 0.82455412 0.16016375 0.82556643 0.07672825 0.15842076 0.41151633 0.40581704 0.23774357 0.40943012 0.15792369 0.23764896 0.15879717 0.40492153 0.23613934 0.65909388 0.15890160 0.23806727 0.15916178 0.65625534 0.23898120 0.90696108 0.91071194 0.23772842 0.90570071 0.65929595 0.23656423 0.65801698 0.90959671 0.23760385 0.15870449 0.15827324 0.23754616 0.90804919 0.40873733 0.23767995 0.90857543 0.15931065 0.23785742 0.65903053 0.40877992 0.23886578 0.40876447 0.90880286 0.23763017 0.41024132 0.65872652 0.23812298 0.15918485 0.90991137 0.23796121 0.65822236 0.65898836 0.23776131 0.62485544 0.33366948 0.31802347 0.45766782 0.58813976 0.31195923 0.23755482 0.53668378 0.32525011 0.13737249 0.70016075 0.32864498 0.45473717 0.59610530 0.34632323 0.14884392 0.61710449 0.31284028 0.62724424 0.33932117 0.35222186 0.37007864 0.42741753 0.35475450 0.47865464 0.45716085 0.37231635 position of ions in cartesian coordinates (Angst): 10.96111614 6.34694479 0.04710471 9.57681119 8.74966291 0.04574913 8.19125115 6.34868881 0.05998888 6.80478149 8.74813511 0.06072564 12.34593945 3.94652633 0.04445920 10.96253764 1.54799381 0.04751348 9.57772614 3.94756531 0.05069879 2.64636927 1.54785190 0.03957868 15.12122388 8.74875047 0.06162714 13.73302582 6.34924272 0.05207965 12.34681016 8.74879042 0.05250701 5.42016095 6.34854095 0.05909348 8.19160759 1.54757720 0.04962733 6.80679049 3.94795033 0.05954902 5.41877598 1.54634340 0.05228330 4.03324914 3.94631126 0.05075950 12.34684667 7.14478423 2.34320351 10.95863348 4.74250345 2.34578511 9.57407764 7.14879200 2.34554048 13.73360565 4.74484450 2.33634133 10.96062181 9.54413374 2.34767961 4.03252144 2.34287444 2.34029333 8.19157648 9.54499020 2.34092377 12.34445373 2.33868567 2.33810132 8.18569881 4.74858824 2.35720968 6.79893175 7.14171682 2.36941692 5.41805775 4.74586870 2.35447614 15.12306090 7.14219200 2.36025640 9.57652274 2.34137871 2.34555792 13.73166117 9.54307210 2.34797391 6.80370249 2.34307712 2.34725719 16.50586546 9.53314546 2.35959895 5.42134422 3.13262093 4.60145892 4.02596291 5.53244803 4.60427468 2.63082856 3.13260365 4.58373375 12.33801965 5.53152926 4.59188557 6.80819782 0.74057799 4.60400072 10.95897483 7.93507282 4.60181133 4.02795788 0.73775562 4.59964634 13.72983891 7.94249817 4.60410589 9.57101010 5.53353809 4.60896490 8.19658125 3.13972280 4.60624705 6.79533325 5.53678111 4.63395463 10.95398733 3.13517936 4.61050120 8.18930708 7.93936682 4.60909680 1.25317924 0.73235159 4.60082006 5.41615761 7.91698603 4.65314346 9.57831021 0.73670905 4.60250539 6.81206564 3.89646690 6.90702445 5.41475199 1.51630999 6.90427580 4.00522978 3.88786863 6.86041769 8.18816971 1.52569942 6.91642871 5.40252824 6.30105924 6.94298059 15.10387017 8.74423343 6.90658430 13.69618495 6.33025377 6.87276177 12.33767001 8.73352551 6.90296524 2.63692013 1.51966620 6.90128921 12.33326347 3.92450617 6.90517613 10.95641385 1.52962693 6.91033207 9.57265499 3.92491510 6.93962736 9.56983210 8.72590333 6.90372990 8.19992044 6.32478636 6.91804722 6.80891319 8.73654673 6.91334742 10.95071253 6.32730043 6.90753984 8.77738837 3.20373951 9.23934928 8.33443915 5.64704505 9.06316847 5.60882511 5.15298861 9.44930061 5.40433998 6.72261861 9.54792978 8.34610389 5.72352647 10.06152560 5.07110445 5.92515095 9.08876510 8.83520261 3.25800441 10.23289504 6.47239139 4.10386478 10.30647434 7.84104303 4.38944634 10.81668847 -------------------------------------------------------------------------------------------------------- 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 4543 (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) : 0.4233391E+04 (-0.2539475E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.490696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008467 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085015 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407197.42466060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39438111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00235169 eigenvalues EBANDS = 2476.60199550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.39142795 eV energy without entropy = 4233.39377964 energy(sigma->0) = 4233.39221185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337379E+04 (-0.3934066E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.490696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008467 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085015 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407197.42466060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39438111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00147746 eigenvalues EBANDS = -1860.77769329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.98738660 eV energy without entropy = -103.98590914 energy(sigma->0) = -103.98689412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3227461E+03 (-0.3021629E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.490696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008467 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085015 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407197.42466060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39438111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00937377 eigenvalues EBANDS = -2183.53464834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73349043 eV energy without entropy = -426.74286420 energy(sigma->0) = -426.73661502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8520215E+01 (-0.8410450E+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 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.490696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008467 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085015 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407197.42466060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39438111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01274378 eigenvalues EBANDS = -2192.05823377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25370584 eV energy without entropy = -435.26644962 energy(sigma->0) = -435.25795377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.3024660E+00 (-0.3013792E+00) number of electron 674.0000010 magnetization 69.7862227 augmentation part 188.6953378 magnetization 54.6106368 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.490696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99419E+01 rms(broyden)= 0.99415E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66085015 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407197.42466060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39438111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01299176 eigenvalues EBANDS = -2192.36094779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55617189 eV energy without entropy = -435.56916365 energy(sigma->0) = -435.56050248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9724 total energy-change (2. order) : 0.5655932E+02 (-0.1140650E+02) number of electron 674.0000011 magnetization 66.3967594 augmentation part 198.5225063 magnetization 48.1394731 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.042743 electrons x Angstroem Tr[quadrupol] -14236.570446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 0.212289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67351E+01 rms(broyden)= 0.67350E+01 rms(prec ) = 0.69166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86461828 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406471.91925659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.77231567 PAW double counting = 52081.73115821 -50372.95835841 entropy T*S EENTRO = 0.00429752 eigenvalues EBANDS = -2778.80091345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99684898 eV energy without entropy = -379.00114651 energy(sigma->0) = -378.99828149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9888 total energy-change (2. order) :-0.1152285E+03 (-0.1565054E+02) number of electron 674.0000011 magnetization 63.2748399 augmentation part 194.6052686 magnetization 52.7959453 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.552344 electrons x Angstroem Tr[quadrupol] -14260.656030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008925 eV added-field ion interaction -12.631189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89288E+01 rms(broyden)= 0.89285E+01 rms(prec ) = 0.99357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 1.4201 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.01226842 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -407294.67921885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01500250 PAW double counting = 57302.10165763 -55639.89426994 entropy T*S EENTRO = -0.00447954 eigenvalues EBANDS = -1998.08560517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.22535516 eV energy without entropy = -494.22087562 energy(sigma->0) = -494.22386198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9782 total energy-change (2. order) : 0.1106180E+03 (-0.5737272E+01) number of electron 674.0000011 magnetization 61.2619775 augmentation part 201.5561099 magnetization 46.3754204 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.233153 electrons x Angstroem Tr[quadrupol] -14248.181316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction 4.636176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32192E+01 rms(broyden)= 0.32190E+01 rms(prec ) = 0.37919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 1.9082 0.6205 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28696912 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406694.35662372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38378274 PAW double counting = 60491.67831899 -58864.12433693 entropy T*S EENTRO = 0.00657956 eigenvalues EBANDS = -2475.79130285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60732330 eV energy without entropy = -383.61390286 energy(sigma->0) = -383.60951648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.1347031E+03 (-0.4841781E+01) number of electron 674.0000011 magnetization 59.4662293 augmentation part 196.7598030 magnetization 46.8881713 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -3.340774 electrons x Angstroem Tr[quadrupol] -14244.840168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.326511 eV added-field ion interaction -6.624619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89346E+01 rms(broyden)= 0.89344E+01 rms(prec ) = 0.12358E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 2.1569 0.7281 0.3159 0.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.70125307 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406639.51617040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11734303 PAW double counting = 61351.49731780 -59727.81558466 entropy T*S EENTRO = -0.01049287 eigenvalues EBANDS = -2648.59341499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -518.31045924 eV energy without entropy = -518.29996636 energy(sigma->0) = -518.30696161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) : 0.1329598E+03 (-0.3092620E+01) number of electron 674.0000011 magnetization 58.1795179 augmentation part 201.3933720 magnetization 40.6068035 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.602820 electrons x Angstroem Tr[quadrupol] -14249.613416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010631 eV added-field ion interaction 8.389716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34372E+01 rms(broyden)= 0.34368E+01 rms(prec ) = 0.38636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7486 2.2180 0.7570 0.3808 0.2805 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03146784 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406754.42425100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.41722440 PAW double counting = 62129.54207296 -60512.95884499 entropy T*S EENTRO = 0.00781791 eigenvalues EBANDS = -2413.27546448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35068757 eV energy without entropy = -385.35850548 energy(sigma->0) = -385.35329354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.9461378E+01 (-0.6316936E+00) number of electron 674.0000011 magnetization 57.4089698 augmentation part 201.2727380 magnetization 40.6760809 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.133600 electrons x Angstroem Tr[quadrupol] -14249.022291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -2.656589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17889E+01 rms(broyden)= 0.17888E+01 rms(prec ) = 0.20103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.0075 0.7279 0.7279 0.3212 0.3212 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99527172 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406763.45188885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.56549147 PAW double counting = 62357.36006669 -60741.77510904 entropy T*S EENTRO = 0.00169462 eigenvalues EBANDS = -2380.89412588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88930949 eV energy without entropy = -375.89100411 energy(sigma->0) = -375.88987436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3955142E+01 (-0.5146772E+00) number of electron 674.0000011 magnetization 56.0816968 augmentation part 200.9561935 magnetization 39.6702849 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.232100 electrons x Angstroem Tr[quadrupol] -14247.953552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001576 eV added-field ion interaction -3.922740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13664E+01 rms(broyden)= 0.13663E+01 rms(prec ) = 0.14639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 2.0039 0.7752 0.7752 0.5559 0.3122 0.3122 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72806689 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406750.67465797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73727984 PAW double counting = 61873.61412835 -60251.19333427 entropy T*S EENTRO = -0.00621490 eigenvalues EBANDS = -2400.35900879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.84445107 eV energy without entropy = -379.83823617 energy(sigma->0) = -379.84237944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.2849065E+01 (-0.1732049E+00) number of electron 674.0000011 magnetization 54.0378968 augmentation part 200.7679740 magnetization 38.3551058 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.135705 electrons x Angstroem Tr[quadrupol] -14248.801703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction -2.293560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13347E+01 rms(broyden)= 0.13347E+01 rms(prec ) = 0.14138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6905 2.1049 1.0289 0.6708 0.6708 0.3430 0.3430 0.1059 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35828410 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406778.48977071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.48068325 PAW double counting = 61904.96655663 -60282.13057492 entropy T*S EENTRO = -0.00571756 eigenvalues EBANDS = -2375.18226698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69351640 eV energy without entropy = -382.68779884 energy(sigma->0) = -382.69161055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) :-0.5784949E+00 (-0.5589863E-01) number of electron 674.0000011 magnetization 51.9786219 augmentation part 200.5752504 magnetization 36.0368586 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.115466 electrons x Angstroem Tr[quadrupol] -14250.284981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -0.573473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96303E+00 rms(broyden)= 0.96301E+00 rms(prec ) = 0.99801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 2.1613 1.0931 0.7022 0.7022 0.5818 0.3136 0.3136 0.1059 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07851989 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406825.45180065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49901957 PAW double counting = 62100.62030695 -60479.54090210 entropy T*S EENTRO = -0.00989685 eigenvalues EBANDS = -2327.77654788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27201128 eV energy without entropy = -383.26211443 energy(sigma->0) = -383.26871233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.2719630E+01 (-0.5338596E-01) number of electron 674.0000011 magnetization 48.3919471 augmentation part 200.4960004 magnetization 32.6934545 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.126037 electrons x Angstroem Tr[quadrupol] -14251.261090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction 0.502170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88806E+00 rms(broyden)= 0.88804E+00 rms(prec ) = 0.92187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.1658 1.0802 1.0802 0.6629 0.6629 0.1059 0.3188 0.3188 0.3317 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15408800 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406855.66677127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50759925 PAW double counting = 62143.76074714 -60523.45487418 entropy T*S EENTRO = -0.00423860 eigenvalues EBANDS = -2298.59748092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.99164080 eV energy without entropy = -385.98740219 energy(sigma->0) = -385.99022793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.4701854E+01 (-0.1180957E+00) number of electron 674.0000011 magnetization 44.0311897 augmentation part 200.3853316 magnetization 29.1748611 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.146004 electrons x Angstroem Tr[quadrupol] -14252.337533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction 1.017342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81906E+00 rms(broyden)= 0.81904E+00 rms(prec ) = 0.87552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7482 1.9982 1.9982 1.1910 0.5950 0.5950 0.6203 0.1059 0.3235 0.3235 0.2673 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66910179 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406890.92291335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.78393274 PAW double counting = 62042.30474226 -60421.65812667 entropy T*S EENTRO = -0.00456125 eigenvalues EBANDS = -2266.17496024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.69349493 eV energy without entropy = -390.68893368 energy(sigma->0) = -390.69197451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.5357175E+01 (-0.1884291E+00) number of electron 674.0000011 magnetization 37.5104948 augmentation part 200.2296931 magnetization 23.6716313 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.212648 electrons x Angstroem Tr[quadrupol] -14252.815247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction -7.400763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65900E+00 rms(broyden)= 0.65898E+00 rms(prec ) = 0.70683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 2.7671 2.7671 1.1182 0.7760 0.6364 0.6364 0.3694 0.3232 0.3232 0.1059 0.2573 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25029765 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406920.27561488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.61853275 PAW double counting = 61818.64389542 -60196.25373724 entropy T*S EENTRO = -0.01271028 eigenvalues EBANDS = -2232.33062316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.05066996 eV energy without entropy = -396.03795968 energy(sigma->0) = -396.04643320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12628 total energy-change (2. order) :-0.6608556E+01 (-0.3707262E+00) number of electron 674.0000011 magnetization 35.5014384 augmentation part 200.0957266 magnetization 24.0798179 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.249538 electrons x Angstroem Tr[quadrupol] -14253.634638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001822 eV added-field ion interaction -11.662741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68213E+00 rms(broyden)= 0.68212E+00 rms(prec ) = 0.70274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 3.6281 2.4661 1.0262 0.9127 0.6205 0.6205 0.1059 0.3349 0.3349 0.3635 0.3675 0.2576 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98782079 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406945.08442972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.79427773 PAW double counting = 61550.20453916 -59925.51088048 entropy T*S EENTRO = -0.02099605 eigenvalues EBANDS = -2208.33884718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.65922597 eV energy without entropy = -402.63822993 energy(sigma->0) = -402.65222729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.1387510E+01 (-0.4453183E-01) number of electron 674.0000011 magnetization 33.1829894 augmentation part 200.0745475 magnetization 22.6154487 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.267931 electrons x Angstroem Tr[quadrupol] -14253.681355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002100 eV added-field ion interaction -14.121169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66042E+00 rms(broyden)= 0.66041E+00 rms(prec ) = 0.68802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 4.0848 2.4161 0.9878 0.9878 0.6144 0.6144 0.4720 0.4720 0.1059 0.3071 0.3071 0.2861 0.2392 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.52911418 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406945.60844419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97231019 PAW double counting = 61532.49477275 -59907.72093252 entropy T*S EENTRO = -0.01713232 eigenvalues EBANDS = -2206.00571367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.04673580 eV energy without entropy = -404.02960348 energy(sigma->0) = -404.04102503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.2012332E+01 (-0.5358067E-01) number of electron 674.0000011 magnetization 26.3291280 augmentation part 200.0481452 magnetization 16.5748298 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.275390 electrons x Angstroem Tr[quadrupol] -14253.772092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002219 eV added-field ion interaction -13.692669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63170E+00 rms(broyden)= 0.63170E+00 rms(prec ) = 0.66799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 5.8575 2.2898 1.0349 1.0349 0.8695 0.6830 0.6830 0.6269 0.1059 0.3201 0.3201 0.3491 0.2569 0.2078 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.95749499 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406941.92109012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.47992268 PAW double counting = 61522.04632567 -59897.26045772 entropy T*S EENTRO = -0.00720421 eigenvalues EBANDS = -2210.66334914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.05906808 eV energy without entropy = -406.05186387 energy(sigma->0) = -406.05666668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13530 total energy-change (2. order) :-0.3981007E+01 (-0.2575544E+00) number of electron 674.0000011 magnetization 21.4406202 augmentation part 200.0178546 magnetization 14.0594612 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.287275 electrons x Angstroem Tr[quadrupol] -14253.867696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002414 eV added-field ion interaction -14.283599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57596E+00 rms(broyden)= 0.57595E+00 rms(prec ) = 0.60262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 8.1497 2.1784 1.3677 1.3677 0.9521 0.6703 0.6703 0.5995 0.1059 0.3933 0.3210 0.3210 0.2918 0.2605 0.2071 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36637002 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406925.37658806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.35535271 PAW double counting = 61499.78847319 -59875.11739578 entropy T*S EENTRO = -0.02327666 eigenvalues EBANDS = -2227.34230033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04007511 eV energy without entropy = -410.01679845 energy(sigma->0) = -410.03231623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12201 total energy-change (2. order) :-0.2161346E+01 (-0.9729916E-01) number of electron 674.0000011 magnetization 19.4308522 augmentation part 199.9941307 magnetization 14.6080265 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.239276 electrons x Angstroem Tr[quadrupol] -14253.923381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction -9.755288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58995E+00 rms(broyden)= 0.58993E+00 rms(prec ) = 0.59655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 8.8779 2.1848 1.4458 1.4458 0.9091 0.6767 0.6767 0.6120 0.3966 0.1059 0.3221 0.3221 0.2671 0.2671 0.2168 0.2073 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.89541978 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406903.72442130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31593779 PAW double counting = 61505.02820886 -59880.72933306 entropy T*S EENTRO = -0.02953836 eigenvalues EBANDS = -2253.26698466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20142116 eV energy without entropy = -412.17188280 energy(sigma->0) = -412.19157504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.1319358E+01 (-0.1369824E-01) number of electron 674.0000011 magnetization 18.5916695 augmentation part 200.0015629 magnetization 14.7106470 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231976 electrons x Angstroem Tr[quadrupol] -14253.741466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction -8.765549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57871E+00 rms(broyden)= 0.57871E+00 rms(prec ) = 0.58301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 8.9408 2.1896 1.4488 1.4488 0.9075 0.6776 0.6776 0.6133 0.3941 0.3216 0.3216 0.1059 0.2658 0.2658 0.2068 0.1980 0.1290 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.88525973 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406890.52566305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96468766 PAW double counting = 61482.43789083 -59858.14826874 entropy T*S EENTRO = -0.02121795 eigenvalues EBANDS = -2267.42275711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52077884 eV energy without entropy = -413.49956089 energy(sigma->0) = -413.51370619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.4672587E+00 (-0.3773205E-02) number of electron 674.0000011 magnetization 16.9374626 augmentation part 200.0086788 magnetization 13.4177735 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.232449 electrons x Angstroem Tr[quadrupol] -14253.625436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -8.783441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57381E+00 rms(broyden)= 0.57381E+00 rms(prec ) = 0.57887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 9.3234 2.2023 1.4565 1.4565 0.9244 0.6796 0.6796 0.6141 0.4127 0.4127 0.1059 0.3955 0.3212 0.3212 0.2846 0.2625 0.2071 0.2013 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86736170 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406885.19210986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49747270 PAW double counting = 61466.08826770 -59841.73394755 entropy T*S EENTRO = -0.01758800 eigenvalues EBANDS = -2272.80678400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98803752 eV energy without entropy = -413.97044952 energy(sigma->0) = -413.98217485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.3156468E+00 (-0.5313889E-02) number of electron 674.0000011 magnetization 13.2839200 augmentation part 200.0086514 magnetization 10.4350991 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229802 electrons x Angstroem Tr[quadrupol] -14253.463937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001545 eV added-field ion interaction -8.683413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57362E+00 rms(broyden)= 0.57362E+00 rms(prec ) = 0.58001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 10.5639 2.2078 1.4664 1.4664 0.8686 0.8686 0.9692 0.6748 0.6748 0.6146 0.4204 0.1059 0.3227 0.3227 0.2948 0.2948 0.2526 0.2070 0.1903 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96742532 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406876.80512436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16773743 PAW double counting = 61446.75605716 -59822.36947276 entropy T*S EENTRO = -0.00836004 eigenvalues EBANDS = -2281.32123689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30368436 eV energy without entropy = -414.29532432 energy(sigma->0) = -414.30089768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12351 total energy-change (2. order) :-0.5149407E+00 (-0.1571267E-01) number of electron 674.0000011 magnetization 8.7696783 augmentation part 200.0188029 magnetization 6.9171395 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.209935 electrons x Angstroem Tr[quadrupol] -14253.125822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction -7.932683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49383E+00 rms(broyden)= 0.49383E+00 rms(prec ) = 0.49879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 13.0769 2.1508 1.7330 1.7330 1.1268 1.1268 0.8537 0.6738 0.6738 0.5752 0.5752 0.1059 0.3787 0.3208 0.3208 0.3297 0.2549 0.2549 0.2071 0.1909 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71841123 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406859.09179300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58720374 PAW double counting = 61423.14983270 -59798.84433110 entropy T*S EENTRO = 0.01210474 eigenvalues EBANDS = -2299.65934315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81862506 eV energy without entropy = -414.83072980 energy(sigma->0) = -414.82265998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.4582939E+00 (-0.1173551E-01) number of electron 674.0000011 magnetization 7.0058535 augmentation part 200.0403774 magnetization 5.6688787 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.165449 electrons x Angstroem Tr[quadrupol] -14252.421603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000801 eV added-field ion interaction -4.770820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35190E+00 rms(broyden)= 0.35190E+00 rms(prec ) = 0.36134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 15.0760 2.0515 1.8020 1.8020 1.2989 1.2989 0.7160 0.7160 0.7136 0.6368 0.6368 0.5085 0.1059 0.3659 0.3210 0.3210 0.3017 0.2593 0.2465 0.2071 0.1909 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88076200 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406828.41349718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90730704 PAW double counting = 61439.63265094 -59815.78506699 entropy T*S EENTRO = 0.00921597 eigenvalues EBANDS = -2332.81758049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27691893 eV energy without entropy = -415.28613490 energy(sigma->0) = -415.27999092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.3802238E+00 (-0.4890339E-02) number of electron 674.0000011 magnetization 6.1964393 augmentation part 200.0675861 magnetization 5.1678520 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.151485 electrons x Angstroem Tr[quadrupol] -14251.727663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000671 eV added-field ion interaction -3.916178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34895E+00 rms(broyden)= 0.34894E+00 rms(prec ) = 0.37142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 16.6763 1.9556 1.8568 1.8568 1.4618 1.4618 0.8148 0.8148 0.6539 0.6539 0.7040 0.5412 0.1059 0.3720 0.3211 0.3211 0.3048 0.2654 0.2526 0.2066 0.2112 0.1907 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73553405 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406801.93052145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32518072 PAW double counting = 61493.28617253 -59870.07648917 entropy T*S EENTRO = 0.00798135 eigenvalues EBANDS = -2359.31429052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65714270 eV energy without entropy = -415.66512405 energy(sigma->0) = -415.65980315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.3889778E+00 (-0.3985530E-02) number of electron 674.0000011 magnetization 5.4214234 augmentation part 200.1083220 magnetization 4.4321037 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.139361 electrons x Angstroem Tr[quadrupol] -14251.108223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction -2.355357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24638E+00 rms(broyden)= 0.24637E+00 rms(prec ) = 0.26581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 19.4497 2.0439 2.0439 1.7532 1.6941 1.6941 0.8908 0.8908 0.6580 0.6580 0.6429 0.6429 0.4503 0.1059 0.3681 0.3212 0.3212 0.3151 0.2575 0.2500 0.2070 0.1909 0.1672 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29645806 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406775.70713891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71854082 PAW double counting = 61548.55981838 -59925.99708661 entropy T*S EENTRO = 0.00676902 eigenvalues EBANDS = -2386.23277107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04612052 eV energy without entropy = -416.05288954 energy(sigma->0) = -416.04837686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.5240529E+00 (-0.3798711E-02) number of electron 674.0000011 magnetization 4.6491860 augmentation part 200.1726566 magnetization 3.7372656 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.115971 electrons x Angstroem Tr[quadrupol] -14250.243431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -0.921992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16383E+00 rms(broyden)= 0.16383E+00 rms(prec ) = 0.17674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 21.0725 2.2301 2.2301 1.8749 1.8749 1.5199 0.9131 0.9131 0.6673 0.6673 0.6642 0.6642 0.5690 0.1059 0.4008 0.3212 0.3212 0.3322 0.3076 0.2587 0.2485 0.2070 0.1909 0.1673 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72999734 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406742.34805715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92185829 PAW double counting = 61607.98143871 -59986.21806916 entropy T*S EENTRO = 0.00656566 eigenvalues EBANDS = -2419.95319690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57017341 eV energy without entropy = -416.57673907 energy(sigma->0) = -416.57236197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.3295595E+00 (-0.1799706E-02) number of electron 674.0000011 magnetization 3.7246806 augmentation part 200.2043980 magnetization 2.9593450 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.061850 electrons x Angstroem Tr[quadrupol] -14249.534883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -2.890685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12992E+00 rms(broyden)= 0.12991E+00 rms(prec ) = 0.13709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 21.8944 2.2335 2.2335 1.9915 1.9915 1.4523 0.9190 0.9190 0.6804 0.6804 0.7158 0.7158 0.5775 0.4557 0.1059 0.3211 0.3211 0.3597 0.3136 0.2857 0.2581 0.2491 0.2070 0.1909 0.1672 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76158615 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406721.83153541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44337577 PAW double counting = 61625.54713011 -60004.10847467 entropy T*S EENTRO = 0.00522230 eigenvalues EBANDS = -2438.02632693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89973291 eV energy without entropy = -416.90495520 energy(sigma->0) = -416.90147367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.1531983E+00 (-0.1202771E-02) number of electron 674.0000011 magnetization 2.9914303 augmentation part 200.2269969 magnetization 2.4224597 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.028586 electrons x Angstroem Tr[quadrupol] -14249.090177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.762454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96550E-01 rms(broyden)= 0.96548E-01 rms(prec ) = 0.10196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 22.3698 2.5002 2.5002 1.8208 1.8208 1.4500 0.9368 0.9368 0.7969 0.7969 0.6716 0.6716 0.5694 0.5353 0.1059 0.3910 0.3213 0.3213 0.3288 0.3082 0.2582 0.2517 0.2353 0.2070 0.1909 0.1673 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88990478 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406705.27429890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16786033 PAW double counting = 61638.98450175 -60017.82157099 entropy T*S EENTRO = 0.00282567 eigenvalues EBANDS = -2455.31144360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05293117 eV energy without entropy = -417.05575684 energy(sigma->0) = -417.05387306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.1001530E+00 (-0.7561082E-03) number of electron 674.0000011 magnetization 2.2016206 augmentation part 200.2401336 magnetization 1.7892499 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.018795 electrons x Angstroem Tr[quadrupol] -14248.706320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.270996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90451E-01 rms(broyden)= 0.90449E-01 rms(prec ) = 0.95011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 22.6413 2.6174 2.6174 1.7256 1.7256 1.4975 1.0272 1.0272 0.8089 0.8089 0.6679 0.6679 0.6164 0.5624 0.4404 0.1059 0.3212 0.3212 0.3508 0.3072 0.2907 0.2584 0.2479 0.2071 0.1910 0.1895 0.1672 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38137695 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406693.06323520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99061276 PAW double counting = 61646.04820545 -60025.03674194 entropy T*S EENTRO = 0.00116158 eigenvalues EBANDS = -2467.78375354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15308415 eV energy without entropy = -417.15424573 energy(sigma->0) = -417.15347134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.7753441E-01 (-0.7157881E-03) number of electron 674.0000011 magnetization 1.6062088 augmentation part 200.2447706 magnetization 1.3589222 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.023158 electrons x Angstroem Tr[quadrupol] -14248.225454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.566030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85239E-01 rms(broyden)= 0.85238E-01 rms(prec ) = 0.96352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 22.9328 2.7172 2.7172 1.8020 1.4737 1.4737 1.1931 1.1931 0.7782 0.7536 0.7536 0.6692 0.6692 0.5802 0.5802 0.1059 0.3970 0.3211 0.3211 0.3482 0.3109 0.2758 0.2581 0.2487 0.2070 0.1909 0.1724 0.1674 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08633733 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406678.85450721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86119461 PAW double counting = 61643.06234228 -60022.04804165 entropy T*S EENTRO = -0.00068674 eigenvalues EBANDS = -2481.64654696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23061855 eV energy without entropy = -417.22993181 energy(sigma->0) = -417.23038964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.5929157E-01 (-0.7195040E-03) number of electron 674.0000011 magnetization 0.7007847 augmentation part 200.2391561 magnetization 0.5735951 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.022171 electrons x Angstroem Tr[quadrupol] -14247.870199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.499233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55992E-01 rms(broyden)= 0.55990E-01 rms(prec ) = 0.58156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 23.5751 2.8418 2.8418 2.0636 1.4361 1.4361 1.4066 1.0566 1.0566 0.7963 0.7963 0.6714 0.6714 0.6342 0.5053 0.5053 0.1059 0.3672 0.3210 0.3210 0.3234 0.3089 0.2623 0.2561 0.2479 0.2070 0.1909 0.1716 0.1677 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15313579 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406668.50668494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80182677 PAW double counting = 61627.67671791 -60006.44080086 entropy T*S EENTRO = -0.00047382 eigenvalues EBANDS = -2492.28292074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28991012 eV energy without entropy = -417.28943631 energy(sigma->0) = -417.28975219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.1077084E+00 (-0.9784455E-03) number of electron 674.0000011 magnetization -0.2521424 augmentation part 200.2366666 magnetization -0.1972686 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.016117 electrons x Angstroem Tr[quadrupol] -14247.416665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.041758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53794E-01 rms(broyden)= 0.53791E-01 rms(prec ) = 0.58541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 24.1308 2.9602 2.9602 2.0626 1.7302 1.5732 1.5732 1.0799 1.0799 0.8083 0.8083 0.6708 0.6708 0.6577 0.5519 0.5519 0.4232 0.1059 0.3211 0.3211 0.3577 0.3112 0.3112 0.2581 0.2492 0.2492 0.2070 0.1909 0.1714 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61061735 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406653.75525942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66839308 PAW double counting = 61620.25285808 -59998.89922037 entropy T*S EENTRO = -0.00081807 eigenvalues EBANDS = -2507.58347894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39761851 eV energy without entropy = -417.39680044 energy(sigma->0) = -417.39734582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11858 total energy-change (2. order) :-0.9505161E-01 (-0.1427712E-02) number of electron 674.0000011 magnetization -0.4514102 augmentation part 200.2375013 magnetization -0.2161714 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.028404 electrons x Angstroem Tr[quadrupol] -14246.906502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.666532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55171E-01 rms(broyden)= 0.55170E-01 rms(prec ) = 0.56692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5530 24.3117 4.3204 2.4140 2.4140 1.6204 1.5319 1.5319 1.2366 1.2366 0.8377 0.8377 0.6689 0.6689 0.6163 0.5986 0.5986 0.5007 0.1059 0.3672 0.3672 0.3211 0.3211 0.3098 0.2991 0.2586 0.2485 0.2485 0.2070 0.1909 0.1714 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98582781 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406638.20254838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53657950 PAW double counting = 61621.57652404 -60000.19298922 entropy T*S EENTRO = -0.00014252 eigenvalues EBANDS = -2522.50521113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49267011 eV energy without entropy = -417.49252760 energy(sigma->0) = -417.49262261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.7838303E-01 (-0.7407272E-03) number of electron 674.0000011 magnetization -0.3754835 augmentation part 200.2354120 magnetization -0.1216735 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.045276 electrons x Angstroem Tr[quadrupol] -14246.674268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.386273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51411E-01 rms(broyden)= 0.51410E-01 rms(prec ) = 0.53361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 24.3111 4.8755 2.5535 2.5535 1.4935 1.4935 1.5739 1.3112 1.3112 0.8655 0.8655 0.6700 0.6700 0.6450 0.6450 0.5415 0.5415 0.4196 0.1059 0.3668 0.3211 0.3211 0.3141 0.3141 0.2714 0.2585 0.2487 0.2445 0.2070 0.1909 0.1714 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26605006 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406631.61173303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46497229 PAW double counting = 61619.72015371 -59998.25850989 entropy T*S EENTRO = 0.00019071 eigenvalues EBANDS = -2528.46146679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57105314 eV energy without entropy = -417.57124385 energy(sigma->0) = -417.57111671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.5625217E-01 (-0.5504196E-03) number of electron 674.0000011 magnetization -0.2609970 augmentation part 200.2310319 magnetization -0.0482394 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.058997 electrons x Angstroem Tr[quadrupol] -14246.564506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.933409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41428E-01 rms(broyden)= 0.41427E-01 rms(prec ) = 0.43534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 24.3103 5.4037 2.6240 2.6240 1.4955 1.4955 1.5317 1.3641 1.3641 0.8884 0.8884 0.6717 0.6717 0.7075 0.7075 0.5476 0.5141 0.5141 0.1059 0.3211 0.3211 0.3737 0.3631 0.3085 0.3001 0.2584 0.2501 0.2472 0.2070 0.1909 0.1972 0.1714 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71887274 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406629.11289931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43328853 PAW double counting = 61616.26304509 -59994.69816577 entropy T*S EENTRO = 0.00006514 eigenvalues EBANDS = -2530.54080151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62730531 eV energy without entropy = -417.62737045 energy(sigma->0) = -417.62732703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.4270095E-01 (-0.3332491E-03) number of electron 674.0000011 magnetization -0.2332199 augmentation part 200.2276616 magnetization -0.0686443 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.070858 electrons x Angstroem Tr[quadrupol] -14246.502248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction -3.311703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31562E-01 rms(broyden)= 0.31562E-01 rms(prec ) = 0.33254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 24.4291 6.1413 2.6403 2.6403 1.4749 1.4749 1.5719 1.4423 1.4423 0.8553 0.8553 0.8283 0.8283 0.6715 0.6715 0.5926 0.5520 0.5520 0.4042 0.1059 0.3658 0.3211 0.3211 0.3115 0.3115 0.2784 0.2585 0.2474 0.2474 0.2070 0.1909 0.1714 0.1674 0.1674 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34053343 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406627.80627032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40890387 PAW double counting = 61614.79960514 -59993.17719566 entropy T*S EENTRO = 0.00003919 eigenvalues EBANDS = -2531.54491169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67000626 eV energy without entropy = -417.67004545 energy(sigma->0) = -417.67001933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) :-0.5359254E-01 (-0.3983981E-03) number of electron 674.0000011 magnetization -0.2589330 augmentation part 200.2268118 magnetization -0.1315184 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.085065 electrons x Angstroem Tr[quadrupol] -14246.404308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -3.721925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20004E-01 rms(broyden)= 0.20004E-01 rms(prec ) = 0.21074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 24.6343 7.6074 2.7392 2.7392 1.7838 1.7838 1.4946 1.4946 1.2057 0.8914 0.8914 0.8234 0.8234 0.6708 0.6708 0.6756 0.6756 0.5518 0.5518 0.1059 0.3866 0.3635 0.3211 0.3211 0.3097 0.3097 0.2663 0.2584 0.2490 0.2456 0.2070 0.1909 0.1714 0.1674 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93024632 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406625.23999891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35688097 PAW double counting = 61617.67766616 -59996.06867311 entropy T*S EENTRO = -0.00018823 eigenvalues EBANDS = -2533.68882179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72359881 eV energy without entropy = -417.72341058 energy(sigma->0) = -417.72353606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11590 total energy-change (2. order) :-0.6404869E-01 (-0.2917212E-03) number of electron 674.0000011 magnetization -0.2018795 augmentation part 200.2281977 magnetization -0.0923192 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.095098 electrons x Angstroem Tr[quadrupol] -14246.317809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -3.877157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18893E-01 rms(broyden)= 0.18893E-01 rms(prec ) = 0.21570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6075 24.6881 9.0235 2.8882 2.8882 1.8282 1.8282 1.5397 1.5397 1.1585 0.9987 0.9403 0.9403 0.8048 0.8048 0.6708 0.6708 0.6234 0.5342 0.5342 0.1059 0.4070 0.3211 0.3211 0.3664 0.3498 0.3075 0.3075 0.2644 0.2580 0.2489 0.2454 0.2070 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77496158 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406622.51876397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28505733 PAW double counting = 61621.28798354 -59999.72999868 entropy T*S EENTRO = -0.00020564 eigenvalues EBANDS = -2536.19597144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78764749 eV energy without entropy = -417.78744186 energy(sigma->0) = -417.78757895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.9040153E-01 (-0.2503398E-03) number of electron 674.0000011 magnetization -0.0895719 augmentation part 200.2292766 magnetization -0.0145654 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104050 electrons x Angstroem Tr[quadrupol] -14246.280902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -3.931687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12407E-01 rms(broyden)= 0.12406E-01 rms(prec ) = 0.13023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 24.5111 10.5404 3.0148 3.0148 2.1762 1.5615 1.5615 1.5063 1.5063 0.9859 0.9859 1.0011 0.8102 0.8102 0.6710 0.6710 0.6348 0.5703 0.5703 0.5140 0.1059 0.3871 0.3665 0.3211 0.3211 0.3119 0.3119 0.2875 0.2598 0.2562 0.2493 0.2447 0.2070 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72037931 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406621.31548748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19873877 PAW double counting = 61622.21090841 -60000.66722559 entropy T*S EENTRO = -0.00022449 eigenvalues EBANDS = -2537.33442773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87804902 eV energy without entropy = -417.87782453 energy(sigma->0) = -417.87797419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.4056809E-01 (-0.7788251E-04) number of electron 674.0000011 magnetization -0.0419604 augmentation part 200.2300115 magnetization -0.0048272 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.111142 electrons x Angstroem Tr[quadrupol] -14246.297630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -3.868069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87462E-02 rms(broyden)= 0.87457E-02 rms(prec ) = 0.95304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 24.4338 11.3266 3.0910 3.0910 2.3502 1.5592 1.5592 1.5517 1.5517 1.0225 1.0225 0.9677 0.8218 0.8218 0.6709 0.6709 0.6434 0.5707 0.5707 0.5222 0.1059 0.4125 0.3825 0.3211 0.3211 0.3588 0.3102 0.3102 0.2744 0.2585 0.2547 0.2485 0.2448 0.2070 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78395290 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406621.65443561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16361319 PAW double counting = 61623.51695885 -60001.99253797 entropy T*S EENTRO = -0.00027729 eigenvalues EBANDS = -2537.04518097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91861711 eV energy without entropy = -417.91833982 energy(sigma->0) = -417.91852468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.9084805E-02 (-0.2199083E-04) number of electron 674.0000011 magnetization -0.0238965 augmentation part 200.2311727 magnetization -0.0035143 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.116000 electrons x Angstroem Tr[quadrupol] -14246.315272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -3.691012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41467E-02 rms(broyden)= 0.41462E-02 rms(prec ) = 0.44670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 24.3954 11.7148 3.1097 3.1097 2.3977 1.6681 1.6681 1.5468 1.5468 1.0670 1.0145 1.0145 0.8247 0.8247 0.6710 0.6710 0.6544 0.6544 0.6602 0.5348 0.5348 0.1059 0.3922 0.3666 0.3211 0.3211 0.3305 0.3069 0.3069 0.2070 0.2679 0.2584 0.2486 0.2486 0.2442 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96097730 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406621.86749266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15323460 PAW double counting = 61625.03474793 -60003.54056500 entropy T*S EENTRO = -0.00035124 eigenvalues EBANDS = -2536.97754263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92770191 eV energy without entropy = -417.92735067 energy(sigma->0) = -417.92758483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8816 total energy-change (2. order) :-0.1532491E-02 (-0.8092345E-05) number of electron 674.0000011 magnetization -0.0028911 augmentation part 200.2314298 magnetization 0.0107733 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.118935 electrons x Angstroem Tr[quadrupol] -14246.341082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -3.429563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31197E-02 rms(broyden)= 0.31194E-02 rms(prec ) = 0.34507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6132 24.3623 11.8888 3.1031 3.1031 2.4160 1.7711 1.7711 1.5385 1.5385 1.2126 1.0450 1.0450 0.8348 0.8348 0.6709 0.6709 0.7028 0.7028 0.6780 0.5418 0.5418 0.1059 0.3985 0.3985 0.3211 0.3211 0.3618 0.3159 0.3108 0.3036 0.2070 0.2654 0.2582 0.2496 0.2463 0.2430 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22240618 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406622.27500595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15278688 PAW double counting = 61624.74097078 -60003.25213358 entropy T*S EENTRO = -0.00034962 eigenvalues EBANDS = -2536.82719887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92923440 eV energy without entropy = -417.92888478 energy(sigma->0) = -417.92911786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8289 total energy-change (2. order) :-0.3577291E-03 (-0.4814634E-05) number of electron 674.0000011 magnetization 0.0072785 augmentation part 200.2313061 magnetization 0.0136145 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.121619 electrons x Angstroem Tr[quadrupol] -14246.389975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -2.781213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19622E-02 rms(broyden)= 0.19620E-02 rms(prec ) = 0.21428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 24.3383 11.9715 3.1286 3.1286 2.4737 1.8603 1.8603 1.5341 1.5341 1.3168 1.0734 1.0734 0.8545 0.8545 0.7907 0.7907 0.6710 0.6710 0.6870 0.5515 0.5515 0.5371 0.1059 0.3995 0.3211 0.3211 0.3771 0.3586 0.3119 0.3119 0.2973 0.2070 0.2649 0.2584 0.2490 0.2467 0.2430 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87073791 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406622.87062687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15460197 PAW double counting = 61624.07320080 -60002.58556736 entropy T*S EENTRO = -0.00036848 eigenvalues EBANDS = -2536.88085987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92959213 eV energy without entropy = -417.92922365 energy(sigma->0) = -417.92946931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7408 total energy-change (2. order) :-0.3761691E-03 (-0.1995918E-05) number of electron 674.0000011 magnetization 0.0172544 augmentation part 200.2313610 magnetization 0.0197866 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.125528 electrons x Angstroem Tr[quadrupol] -14246.161960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -7.364980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31963E-02 rms(broyden)= 0.31961E-02 rms(prec ) = 0.44149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5855 24.3203 12.0256 2.9289 2.9289 2.4995 2.4995 1.5391 1.5391 1.5279 1.5279 1.0691 1.0691 0.8963 0.8963 0.8492 0.8492 0.6710 0.6710 0.6679 0.5686 0.5563 0.5563 0.4326 0.1059 0.3834 0.3737 0.3211 0.3211 0.3356 0.3077 0.3077 0.2986 0.2070 0.2645 0.2582 0.2493 0.2462 0.2429 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28694252 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406623.27351649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15468503 PAW double counting = 61624.04631373 -60002.56497754 entropy T*S EENTRO = -0.00038952 eigenvalues EBANDS = -2531.88831581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92996830 eV energy without entropy = -417.92957878 energy(sigma->0) = -417.92983846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6952 total energy-change (2. order) :-0.1960751E-03 (-0.1239930E-05) number of electron 674.0000011 magnetization 0.0147024 augmentation part 200.2311369 magnetization 0.0139080 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.129914 electrons x Angstroem Tr[quadrupol] -14246.047983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -9.948004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36130E-02 rms(broyden)= 0.36129E-02 rms(prec ) = 0.53154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 24.3350 12.0661 2.9393 2.9393 2.7046 2.7046 1.5383 1.5383 1.5824 1.5824 1.2200 1.0529 1.0529 0.8372 0.8372 0.8522 0.6709 0.6709 0.6566 0.6566 0.5537 0.5537 0.5570 0.1059 0.3902 0.3902 0.3211 0.3211 0.3573 0.3185 0.3079 0.3079 0.2813 0.2070 0.2641 0.2583 0.2490 0.2466 0.2427 0.1909 0.1714 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70388547 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406623.67375254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15629797 PAW double counting = 61623.58631174 -60002.10243654 entropy T*S EENTRO = -0.00038600 eigenvalues EBANDS = -2528.90937427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93016438 eV energy without entropy = -417.92977838 energy(sigma->0) = -417.93003571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6508 total energy-change (2. order) :-0.2867948E-03 (-0.5865277E-06) number of electron 674.0000011 magnetization 0.0081923 augmentation part 200.2311487 magnetization 0.0074350 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.130793 electrons x Angstroem Tr[quadrupol] -14246.014071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction -10.795780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13945E-02 rms(broyden)= 0.13940E-02 rms(prec ) = 0.16275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 24.2475 12.0598 3.8096 2.4206 2.1714 2.1714 1.5036 1.5036 1.3894 1.3894 0.9947 0.8396 0.8396 0.7264 0.7264 0.6006 0.6006 0.4960 0.4960 0.5202 0.0666 0.3952 0.3952 0.3580 0.1650 0.1713 0.1675 0.1675 0.1909 0.2069 0.3192 0.3192 0.3080 0.2893 0.2677 0.2431 0.2462 0.2489 0.2630 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.85610267 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406623.88852804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15691763 PAW double counting = 61623.17906816 -60001.69191641 entropy T*S EENTRO = -0.00037292 eigenvalues EBANDS = -2527.85101204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93045117 eV energy without entropy = -417.93007825 energy(sigma->0) = -417.93032686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.3355022E-03 (-0.6331151E-06) number of electron 674.0000011 magnetization 0.0068120 augmentation part 200.2314220 magnetization 0.0071408 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.131281 electrons x Angstroem Tr[quadrupol] -14245.997040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction -11.227753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92484E-03 rms(broyden)= 0.92452E-03 rms(prec ) = 0.10275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5937 24.2483 12.0450 3.8713 2.4959 2.2305 2.2305 1.4956 1.4956 1.4062 1.4062 1.0108 0.8359 0.8359 0.7398 0.7398 0.5382 0.5382 0.6078 0.5938 0.5938 0.0536 0.4205 0.3963 0.3553 0.3553 0.1650 0.1713 0.1675 0.1675 0.1909 0.2069 0.3196 0.3101 0.2980 0.2807 0.2430 0.2460 0.2490 0.2664 0.2574 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42412557 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.01169242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15573710 PAW double counting = 61623.39372406 -60001.91230624 entropy T*S EENTRO = -0.00037978 eigenvalues EBANDS = -2527.28928475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93078668 eV energy without entropy = -417.93040690 energy(sigma->0) = -417.93066008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1296039E-03 (-0.1743008E-06) number of electron 674.0000011 magnetization 0.0033380 augmentation part 200.2313123 magnetization 0.0039972 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.131574 electrons x Angstroem Tr[quadrupol] -14245.999110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -11.252780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80819E-03 rms(broyden)= 0.80792E-03 rms(prec ) = 0.10126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5813 24.2696 12.0208 3.9265 2.5835 2.2383 2.2383 1.4911 1.4911 1.5557 1.2170 1.2170 0.8668 0.8668 0.7695 0.7695 0.6340 0.6340 0.5993 0.5863 0.5863 0.5278 0.0566 0.3950 0.3950 0.3571 0.3379 0.1650 0.1713 0.1675 0.1675 0.1909 0.2069 0.3192 0.3065 0.2939 0.2821 0.2648 0.2580 0.2432 0.2515 0.2462 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39909705 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.19762994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15623941 PAW double counting = 61623.24153586 -60001.75924497 entropy T*S EENTRO = -0.00037959 eigenvalues EBANDS = -2527.07982388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93091628 eV energy without entropy = -417.93053669 energy(sigma->0) = -417.93078975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4541 total energy-change (2. order) :-0.2215608E-03 (-0.1043396E-06) number of electron 674.0000011 magnetization 0.0000292 augmentation part 200.2312589 magnetization 0.0015032 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.131755 electrons x Angstroem Tr[quadrupol] -14245.999050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -11.268248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68839E-03 rms(broyden)= 0.68809E-03 rms(prec ) = 0.90081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 24.2866 11.9887 4.0865 2.7827 2.1522 2.0885 2.0885 1.4900 1.4900 1.2553 1.2553 0.9744 0.9744 0.7749 0.7749 0.6372 0.6372 0.6415 0.6415 0.5511 0.5511 0.0565 0.4214 0.3996 0.3691 0.3691 0.1650 0.1713 0.1675 0.1675 0.1909 0.2069 0.3253 0.3189 0.3069 0.2813 0.2909 0.2647 0.2580 0.2431 0.2518 0.2462 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38362688 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.33467100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15649585 PAW double counting = 61623.15242345 -60001.66968450 entropy T*S EENTRO = -0.00037653 eigenvalues EBANDS = -2526.92824177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93113784 eV energy without entropy = -417.93076131 energy(sigma->0) = -417.93101233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5099 total energy-change (2. order) :-0.3116535E-03 (-0.1553153E-06) number of electron 674.0000011 magnetization -0.0011071 augmentation part 200.2311782 magnetization 0.0008966 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.131849 electrons x Angstroem Tr[quadrupol] -14246.017466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction -10.882947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57002E-03 rms(broyden)= 0.56966E-03 rms(prec ) = 0.72997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 24.2839 11.9672 4.3756 3.1551 2.2712 2.0906 2.0906 1.5064 1.5064 1.3377 1.3377 0.9553 0.9553 0.7832 0.7832 0.7128 0.7128 0.6262 0.6262 0.5522 0.5522 0.5327 0.0593 0.3991 0.3991 0.3586 0.3586 0.1650 0.1713 0.1675 0.1675 0.1909 0.2069 0.3197 0.3117 0.3050 0.2876 0.2743 0.2647 0.2578 0.2431 0.2509 0.2463 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.76892743 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.49846677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15677701 PAW double counting = 61623.09004503 -60001.60731189 entropy T*S EENTRO = -0.00038045 eigenvalues EBANDS = -2527.15032965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93144949 eV energy without entropy = -417.93106904 energy(sigma->0) = -417.93132268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4652 total energy-change (2. order) :-0.3306408E-03 (-0.2005779E-06) number of electron 674.0000011 magnetization 0.0001234 augmentation part 200.2311159 magnetization 0.0020141 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.131919 electrons x Angstroem Tr[quadrupol] -14246.054555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction -10.101530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39811E-03 rms(broyden)= 0.39759E-03 rms(prec ) = 0.45514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 20.7595 11.7437 4.2649 2.8515 2.1836 2.1836 1.5560 1.5560 1.5617 1.2074 0.9776 0.8027 0.8027 0.7344 0.7344 0.6304 0.5638 0.5638 0.0476 0.4977 0.4068 0.3998 0.3760 0.1909 0.1712 0.1650 0.1674 0.1674 0.3507 0.3253 0.3069 0.3069 0.2943 0.2282 0.2694 0.2638 0.2563 0.2450 0.2471 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55034400 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.65226083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15699510 PAW double counting = 61623.08740067 -60001.60511045 entropy T*S EENTRO = -0.00037852 eigenvalues EBANDS = -2527.77805988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93178013 eV energy without entropy = -417.93140161 energy(sigma->0) = -417.93165396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3988 total energy-change (2. order) :-0.2428020E-03 (-0.1227515E-06) number of electron 674.0000011 magnetization -0.0000893 augmentation part 200.2311063 magnetization 0.0011195 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.131898 electrons x Angstroem Tr[quadrupol] -14246.071823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction -9.706338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44299E-03 rms(broyden)= 0.44253E-03 rms(prec ) = 0.58020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 20.7838 11.7379 4.3358 3.3355 2.2292 2.2292 1.5533 1.5533 1.5354 1.2900 1.0090 0.7893 0.7893 0.8050 0.8050 0.7014 0.5831 0.5831 0.5630 0.0482 0.4377 0.4055 0.3971 0.3727 0.1909 0.1711 0.1674 0.1674 0.1649 0.3444 0.3248 0.3073 0.3073 0.2281 0.2955 0.2737 0.2645 0.2549 0.2449 0.2472 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.94553642 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.70295041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15684199 PAW double counting = 61623.15990584 -60001.67844858 entropy T*S EENTRO = -0.00037962 eigenvalues EBANDS = -2528.12181836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93202294 eV energy without entropy = -417.93164332 energy(sigma->0) = -417.93189640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3659 total energy-change (2. order) :-0.2040891E-03 (-0.6321083E-07) number of electron 674.0000011 magnetization 0.0000348 augmentation part 200.2310937 magnetization 0.0010356 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.131785 electrons x Angstroem Tr[quadrupol] -14246.108924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -8.911683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36319E-03 rms(broyden)= 0.36263E-03 rms(prec ) = 0.46143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 20.7732 11.7403 4.6954 3.7064 2.2455 2.2455 1.5355 1.5355 1.5818 1.5818 1.1680 0.9482 0.8065 0.8065 0.7623 0.6991 0.6579 0.5624 0.5624 0.0518 0.5033 0.4325 0.4061 0.3892 0.3731 0.1909 0.1711 0.1650 0.1674 0.1674 0.3342 0.3236 0.3054 0.3054 0.2284 0.2896 0.2602 0.2602 0.2647 0.2448 0.2470 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74019192 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.76588000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15686456 PAW double counting = 61623.16752776 -60001.68636819 entropy T*S EENTRO = -0.00038075 eigenvalues EBANDS = -2528.85347212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93222703 eV energy without entropy = -417.93184628 energy(sigma->0) = -417.93210011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3917 total energy-change (2. order) :-0.2005718E-03 (-0.7652070E-07) number of electron 674.0000011 magnetization -0.0007239 augmentation part 200.2310650 magnetization -0.0000443 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.131731 electrons x Angstroem Tr[quadrupol] -14246.145806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -8.121908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26507E-03 rms(broyden)= 0.26430E-03 rms(prec ) = 0.32210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 20.7216 11.7372 5.4616 3.9700 2.3295 2.3295 1.5360 1.5360 1.8061 1.6582 1.2279 0.9638 0.8021 0.8021 0.8026 0.7080 0.7080 0.5813 0.5813 0.5533 0.0493 0.4450 0.4079 0.4079 0.3874 0.3702 0.1908 0.1711 0.1674 0.1674 0.1650 0.3266 0.3191 0.3059 0.3059 0.2279 0.2896 0.2605 0.2605 0.2648 0.2448 0.2470 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.52996791 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.83177389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15688664 PAW double counting = 61623.16143305 -60001.68048041 entropy T*S EENTRO = -0.00038046 eigenvalues EBANDS = -2529.57737021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93242760 eV energy without entropy = -417.93204713 energy(sigma->0) = -417.93230078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3571 total energy-change (2. order) :-0.1373611E-03 (-0.5833951E-07) number of electron 674.0000011 magnetization -0.0013994 augmentation part 200.2310637 magnetization -0.0007104 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.131610 electrons x Angstroem Tr[quadrupol] -14246.182960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -7.329115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16911E-03 rms(broyden)= 0.16791E-03 rms(prec ) = 0.18609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 20.8122 11.7079 6.4984 4.0471 2.3913 2.2697 2.0177 1.5365 1.5365 1.5232 1.3495 0.9743 0.9743 0.8135 0.8135 0.7593 0.6902 0.5860 0.5860 0.5800 0.5325 0.0584 0.4462 0.4039 0.3887 0.3823 0.3626 0.1909 0.1711 0.1674 0.1674 0.1650 0.3264 0.3069 0.3069 0.3080 0.2263 0.2896 0.2649 0.2599 0.2599 0.2447 0.2469 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32276132 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.84672998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15679562 PAW double counting = 61623.15396705 -60001.67303340 entropy T*S EENTRO = -0.00038321 eigenvalues EBANDS = -2530.35523214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93256496 eV energy without entropy = -417.93218175 energy(sigma->0) = -417.93243722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.7524195E-04 (-0.4417499E-07) number of electron 674.0000011 magnetization -0.0017269 augmentation part 200.2310565 magnetization -0.0010174 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.131532 electrons x Angstroem Tr[quadrupol] -14246.221162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -6.539920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16087E-03 rms(broyden)= 0.15961E-03 rms(prec ) = 0.18754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 12.0651 6.8715 6.8715 3.6082 2.4430 2.1746 1.8713 1.5318 1.5318 1.0061 1.0061 0.8437 0.8437 0.7725 0.7725 0.6778 0.5647 0.5647 0.5207 0.5207 0.0617 0.4093 0.4015 0.3743 0.1649 0.1673 0.1673 0.1711 0.3395 0.3269 0.3094 0.3094 0.2950 0.2929 0.2392 0.2422 0.2458 0.2532 0.2647 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11195688 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.85081094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15674921 PAW double counting = 61623.13140206 -60001.65028721 entropy T*S EENTRO = -0.00038201 eigenvalues EBANDS = -2531.14055799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93264020 eV energy without entropy = -417.93225819 energy(sigma->0) = -417.93251286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3134 total energy-change (2. order) :-0.3537329E-04 (-0.3466467E-07) number of electron 674.0000011 magnetization -0.0013043 augmentation part 200.2310597 magnetization -0.0006429 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131529 electrons x Angstroem Tr[quadrupol] -14246.259929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -5.754864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10618E-03 rms(broyden)= 0.10425E-03 rms(prec ) = 0.11285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 12.1056 7.2272 7.2272 3.6135 2.4975 2.1654 1.8743 1.6618 1.5317 1.0460 1.0460 0.8526 0.8526 0.8213 0.8213 0.6886 0.6154 0.5576 0.5576 0.5186 0.0639 0.4363 0.4025 0.1649 0.1673 0.1673 0.1711 0.3736 0.3664 0.3275 0.3099 0.3099 0.3076 0.2867 0.2867 0.2731 0.2646 0.2392 0.2415 0.2458 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89701291 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.84974736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15671034 PAW double counting = 61623.11704343 -60001.63581695 entropy T*S EENTRO = -0.00038212 eigenvalues EBANDS = -2531.92678561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93267557 eV energy without entropy = -417.93229345 energy(sigma->0) = -417.93254820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2858 total energy-change (2. order) :-0.1745563E-04 (-0.2503425E-07) number of electron 674.0000011 magnetization -0.0004978 augmentation part 200.2310551 magnetization -0.0000212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.131555 electrons x Angstroem Tr[quadrupol] -14246.299098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -4.971011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80909E-04 rms(broyden)= 0.78365E-04 rms(prec ) = 0.91887E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 12.1666 8.6992 6.2760 3.6120 2.5732 2.1479 1.9651 1.8435 1.5028 1.0391 1.0391 0.9666 0.9666 0.8169 0.8169 0.7113 0.6517 0.6025 0.5563 0.5563 0.0546 0.5131 0.4133 0.3942 0.3757 0.1711 0.1649 0.1673 0.1673 0.3408 0.3265 0.3087 0.3044 0.3044 0.2970 0.2351 0.2422 0.2422 0.2460 0.2730 0.2650 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68086622 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.84841926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15670687 PAW double counting = 61623.11937865 -60001.63811168 entropy T*S EENTRO = -0.00038259 eigenvalues EBANDS = -2532.71202103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93269303 eV energy without entropy = -417.93231044 energy(sigma->0) = -417.93256550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2687 total energy-change (2. order) :-0.1111166E-04 (-0.1592685E-07) number of electron 674.0000011 magnetization -0.0004910 augmentation part 200.2310446 magnetization -0.0002670 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.131589 electrons x Angstroem Tr[quadrupol] -14246.338558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -4.187064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64668E-04 rms(broyden)= 0.61460E-04 rms(prec ) = 0.77879E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 12.2467 9.3061 6.1901 3.5980 2.6915 2.1758 2.0888 1.8490 1.4769 1.0901 1.0901 1.1292 0.9177 0.9177 0.7483 0.7483 0.6828 0.0577 0.6098 0.5579 0.5579 0.5386 0.5386 0.4074 0.1649 0.1674 0.1674 0.1711 0.3767 0.3609 0.3389 0.2173 0.3274 0.3088 0.3088 0.2934 0.2788 0.2659 0.2646 0.2396 0.2443 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46481310 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.84889040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15671729 PAW double counting = 61623.12947999 -60001.64819770 entropy T*S EENTRO = -0.00038260 eigenvalues EBANDS = -2533.49553360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93270414 eV energy without entropy = -417.93232154 energy(sigma->0) = -417.93257661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.9312738E-05 (-0.1793221E-07) number of electron 674.0000011 magnetization -0.0004910 augmentation part 200.2310446 magnetization -0.0002670 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.131590 electrons x Angstroem Tr[quadrupol] -14246.358152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -3.794485 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85739159 Ewald energy TEWEN = 356712.35865647 -Hartree energ DENC = -406624.83935520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15667062 PAW double counting = 61623.13727940 -60001.65602034 entropy T*S EENTRO = -0.00038239 eigenvalues EBANDS = -2533.89758692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93271345 eV energy without entropy = -417.93233107 energy(sigma->0) = -417.93258599 -------------------------------------------------------------------------------------------------------- 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 -73.8350 3 -73.8393 4 -73.8436 5 -73.8206 6 -73.8142 7 -73.8231 8 -73.8235 9 -73.8502 10 -73.8295 11 -73.8469 12 -73.8205 13 -73.8394 14 -73.8446 15 -73.8476 16 -73.8321 17 -74.3605 18 -74.3630 19 -74.3452 20 -74.3340 21 -74.3636 22 -74.3574 23 -74.3435 24 -74.3601 25 -74.3301 26 -74.3544 27 -74.3519 28 -74.3582 29 -74.3675 30 -74.3662 31 -74.3609 32 -74.3284 33 -74.3548 34 -74.3461 35 -74.3579 36 -74.3602 37 -74.3572 38 -74.3497 39 -74.3517 40 -74.3600 41 -74.3329 42 -74.3445 43 -74.3418 44 -74.3302 45 -74.3258 46 -74.3492 47 -74.3757 48 -74.3491 49 -73.8349 50 -73.8525 51 -73.8509 52 -73.8663 53 -74.2187 54 -73.8158 55 -73.8414 56 -73.8599 57 -73.8652 58 -73.8423 59 -73.8496 60 -73.8366 61 -73.8640 62 -73.8278 63 -73.8150 64 -73.8619 65 -40.2388 66 -40.1111 67 -39.6200 68 -40.6915 69 -76.9700 70 -77.1956 71 -76.9974 72 -75.9733 73 -95.1355 E-fermi : -0.1880 XC(G=0): -5.1098 alpha+bet : -5.3894 Fermi energy: -0.1879634318 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6122 1.00000 2 -21.5956 1.00000 3 -21.1941 1.00000 4 -20.6419 1.00000 5 -12.7505 1.00000 6 -9.8728 1.00000 7 -9.7794 1.00000 8 -9.4853 1.00000 9 -8.4364 1.00000 10 -7.9658 1.00000 11 -7.9424 1.00000 12 -7.9414 1.00000 13 -7.9381 1.00000 14 -7.9352 1.00000 15 -7.9326 1.00000 16 -7.7587 1.00000 17 -7.3095 1.00000 18 -7.2584 1.00000 19 -7.1920 1.00000 20 -7.0227 1.00000 21 -7.0097 1.00000 22 -7.0056 1.00000 23 -6.9545 1.00000 24 -6.8686 1.00000 25 -6.8663 1.00000 26 -6.8647 1.00000 27 -6.8548 1.00000 28 -6.8522 1.00000 29 -6.8493 1.00000 30 -6.8462 1.00000 31 -6.8404 1.00000 32 -6.6328 1.00000 33 -6.4043 1.00000 34 -6.4011 1.00000 35 -6.3867 1.00000 36 -6.1146 1.00000 37 -6.1122 1.00000 38 -6.1062 1.00000 39 -6.1032 1.00000 40 -6.1016 1.00000 41 -6.1002 1.00000 42 -6.0983 1.00000 43 -6.0968 1.00000 44 -6.0932 1.00000 45 -6.0909 1.00000 46 -6.0882 1.00000 47 -6.0864 1.00000 48 -6.0836 1.00000 49 -6.0805 1.00000 50 -6.0753 1.00000 51 -6.0081 1.00000 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81687 E6 (eV) : -20.0060 E8 (eV) : -17.8109 % 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 392151.28462391969.36619************ -250.15575 -167.16158 124.26675 Hartree402471.10503402293.57760************ -207.30157 -139.65602 90.43719 E(xc) -2991.53762 -2991.41975 -3009.75357 -0.14542 -0.17602 0.10767 Local ************************813393.91811 454.80914 310.21639 -209.11362 n-local 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-.182E+02 -.967E-05 -.185E-04 -.602E-04 ----------------------------------------------------------------------------------------------- -.346E+02 -.113E+02 0.255E+02 0.568E-13 -.711E-14 -.223E-10 0.346E+02 0.113E+02 -.254E+02 0.208E-03 -.198E-03 -.319E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96112 6.34694 0.04710 0.000109 0.002727 -0.010037 9.57681 8.74966 0.04575 0.000966 0.001544 -0.007651 8.19125 6.34869 0.05999 0.000074 0.004450 0.005746 6.80478 8.74814 0.06073 0.003170 0.001752 0.004522 12.34594 3.94653 0.04446 -0.000712 0.003270 -0.018081 10.96254 1.54799 0.04751 -0.000030 -0.000400 -0.010617 9.57773 3.94757 0.05070 0.001069 0.002364 -0.005467 2.64637 1.54785 0.03958 0.000714 -0.000698 -0.015514 15.12122 8.74875 0.06163 -0.000798 0.001795 0.003879 13.73303 6.34924 0.05208 0.002324 0.002258 -0.007681 12.34681 8.74879 0.05251 0.000423 0.001996 -0.008703 5.42016 6.34854 0.05909 0.001915 0.005806 0.010146 8.19161 1.54758 0.04963 0.002440 0.000442 -0.007224 6.80679 3.94795 0.05955 0.002228 0.002763 -0.006139 5.41878 1.54634 0.05228 0.001089 0.001487 -0.012944 4.03325 3.94631 0.05076 0.000082 0.004430 -0.018310 12.34685 7.14478 2.34320 -0.001075 -0.002775 -0.003358 10.95863 4.74250 2.34579 0.001703 -0.005762 -0.005996 9.57408 7.14879 2.34554 0.002391 -0.001234 0.001924 13.73361 4.74484 2.33634 -0.004701 -0.006829 -0.011737 10.96062 9.54413 2.34768 0.000668 0.002215 -0.005065 4.03252 2.34287 2.34029 -0.002744 -0.000014 -0.015314 8.19158 9.54499 2.34092 0.001111 -0.000139 0.000215 12.34445 2.33869 2.33810 -0.001488 -0.002469 -0.008868 8.18570 4.74859 2.35721 -0.003624 -0.005088 0.002962 6.79893 7.14172 2.36942 -0.000216 -0.006424 0.008069 5.41806 4.74587 2.35448 -0.004863 -0.011260 -0.001860 15.12306 7.14219 2.36026 -0.006069 -0.006016 0.007032 9.57652 2.34138 2.34556 -0.003759 -0.004518 0.001530 13.73166 9.54307 2.34797 -0.002088 -0.005474 0.003998 6.80370 2.34308 2.34726 -0.003759 -0.001014 -0.002271 16.50587 9.53315 2.35960 -0.002861 -0.004592 0.004879 5.42134 3.13262 4.60146 -0.008990 -0.013777 0.002431 4.02596 5.53245 4.60427 0.001193 -0.007053 0.016627 2.63083 3.13260 4.58373 -0.007138 -0.009969 -0.001330 12.33802 5.53153 4.59189 -0.003690 -0.007603 0.003217 6.80820 0.74058 4.60400 -0.003115 -0.007184 0.009099 10.95897 7.93507 4.60181 -0.005106 -0.004262 0.008695 4.02796 0.73776 4.59965 -0.003980 -0.005863 0.001938 13.72984 7.94250 4.60411 -0.002721 -0.010519 0.013304 9.57101 5.53354 4.60896 -0.004907 -0.005358 0.009999 8.19658 3.13972 4.60625 -0.006721 -0.009656 0.014096 6.79533 5.53678 4.63395 -0.011415 -0.004751 0.026049 10.95399 3.13518 4.61050 -0.002664 -0.012240 0.006006 8.18931 7.93937 4.60910 -0.004677 -0.010320 0.020763 1.25318 0.73235 4.60082 -0.006655 -0.005459 0.010262 5.41616 7.91699 4.65314 -0.004494 -0.016967 0.022555 9.57831 0.73671 4.60251 -0.004715 -0.010134 0.017983 6.81207 3.89647 6.90702 -0.013051 -0.007393 -0.018047 5.41475 1.51631 6.90428 -0.011187 -0.010720 -0.020651 4.00523 3.88787 6.86042 0.003382 0.002066 -0.019234 8.18817 1.52570 6.91643 -0.005101 -0.014408 -0.007677 5.40253 6.30106 6.94298 0.000258 -0.000314 0.030539 15.10387 8.74423 6.90658 -0.004255 -0.018329 -0.002885 13.69618 6.33025 6.87276 0.004581 -0.016274 -0.014845 12.33767 8.73353 6.90297 -0.005355 -0.015011 -0.008474 2.63692 1.51967 6.90129 -0.009078 -0.007106 -0.019545 12.33326 3.92451 6.90518 -0.005847 -0.010429 -0.024430 10.95641 1.52963 6.91033 -0.005898 -0.012960 0.000860 9.57265 3.92492 6.93963 -0.005875 -0.006510 -0.025934 9.56983 8.72590 6.90373 -0.005819 -0.010069 -0.005061 8.19992 6.32479 6.91805 -0.008539 -0.003446 -0.039289 6.80891 8.73655 6.91335 -0.009875 -0.015592 0.005566 10.95071 6.32730 6.90754 -0.004985 -0.008566 -0.009951 8.77739 3.20374 9.23935 0.013159 -0.138308 -0.322295 8.33444 5.64705 9.06317 -0.011078 0.010033 -0.508920 5.60883 5.15299 9.44930 0.172380 -0.094296 0.134413 5.40434 6.72262 9.54793 -0.033433 -0.063870 0.022463 8.34610 5.72353 10.06153 0.086039 0.107911 0.637968 5.07110 5.92515 9.08877 -0.073982 0.563963 0.082466 8.83520 3.25800 10.23290 -0.086085 0.092652 0.172227 6.47239 4.10386 10.30647 0.224250 -0.103053 -0.070002 7.84104 4.38945 10.81669 -0.108502 -0.053454 -0.023023 ----------------------------------------------------------------------------------- total drift: 0.000082 -0.000488 -0.002521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7495824038 eV energy without entropy= -455.7492000172 energy(sigma->0) = -455.74945494 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.374 0.213 7.205 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 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 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 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 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.838 46 0.365 0.272 7.198 7.835 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.836 49 0.373 0.215 7.216 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.214 7.804 52 0.377 0.218 7.202 7.797 53 0.357 0.244 7.164 7.765 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.212 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 7.793 59 0.376 0.215 7.201 7.792 60 0.378 0.219 7.209 7.806 61 0.376 0.216 7.200 7.792 62 0.380 0.221 7.218 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.133 0.633 0.335 2.101 66 1.137 0.658 0.333 2.128 67 1.125 0.724 0.339 2.187 68 1.168 0.616 0.348 2.132 69 0.150 0.635 0.000 0.785 70 0.147 0.641 0.000 0.787 71 0.151 0.634 0.000 0.784 72 0.152 0.630 0.000 0.782 73 0.517 0.672 0.100 1.290 -------------------------------------------------- tot 29.36 21.46 462.29 513.12 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): 5158.914 User time (sec): 4106.367 System time (sec): 1052.546 Elapsed time (sec): 5162.944 Maximum memory used (kb): 219580. Average memory used (kb): N/A Minor page faults: 146194 Major page faults: 0 Voluntary context switches: 3377