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 2024.09.17 00:26:36 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 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 19 2.78 17 2.78 18 2.78 2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78 21 2.78 3 0.408 0.661 0.003- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 19 2.78 25 2.78 26 2.78 4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.78 32 2.78 26 2.78 5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.78 18 2.78 20 2.78 6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.78 32 2.78 7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78 25 2.78 8 0.158 0.161 0.003- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78 22 2.78 9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.78 20 2.78 28 2.78 11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78 21 2.78 12 0.158 0.661 0.003- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.78 26 2.78 27 2.78 13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78 31 2.78 14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.78 15 0.408 0.161 0.003- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78 21 2.78 16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78 27 2.78 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.78 11 2.78 1 2.78 18 0.741 0.494 0.081- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.77 7 2.78 5 2.78 1 2.78 19 0.491 0.744 0.081- 38 2.76 45 2.76 41 2.77 23 2.77 21 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.78 2 2.78 1 2.78 20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.78 10 2.78 5 2.78 34 2.78 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77 31 2.77 11 2.78 15 2.78 2 2.78 22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77 33 2.78 15 2.78 16 2.78 8 2.78 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.78 2 2.78 8 2.78 24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.77 18 2.77 23 2.77 29 2.77 22 2.77 20 2.77 32 2.77 8 2.78 6 2.78 5 2.78 25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 43 2.78 26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 47 2.77 19 2.77 23 2.77 12 2.78 3 2.78 4 2.78 43 2.79 27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 34 2.77 33 2.78 43 2.78 16 2.78 12 2.78 14 2.78 28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 17 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77 32 2.77 13 2.78 7 2.78 6 2.78 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 11 2.78 9 2.78 13 2.78 31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 33 2.77 21 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.78 32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77 9 2.78 4 2.78 6 2.78 47 2.78 33 0.325 0.327 0.159- 42 2.76 43 2.77 37 2.77 34 2.77 31 2.77 22 2.78 39 2.78 35 2.78 27 2.78 51 2.79 50 2.81 49 2.81 34 0.075 0.577 0.159- 47 2.76 43 2.76 33 2.77 27 2.77 40 2.78 35 2.78 20 2.78 36 2.78 28 2.78 55 2.80 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78 33 2.78 51 2.79 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.324 0.077 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.824 0.827 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78 36 2.78 54 2.79 55 2.80 56 2.81 41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 19 2.77 36 2.77 44 2.77 38 2.77 45 2.77 43 2.78 62 2.80 64 2.81 60 2.82 42 0.574 0.327 0.159- 41 2.76 33 2.76 31 2.77 25 2.77 29 2.77 43 2.77 44 2.77 37 2.77 48 2.77 49 2.80 60 2.81 52 2.82 43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.77 42 2.77 45 2.77 41 2.78 27 2.78 25 2.78 26 2.79 62 2.80 53 2.82 49 2.82 44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.76 46 2.77 36 2.77 41 2.77 42 2.77 18 2.77 35 2.77 58 2.80 60 2.81 59 2.81 45 0.325 0.826 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.074 0.077 0.158- 32 2.76 23 2.76 48 2.77 24 2.77 44 2.77 45 2.77 39 2.77 35 2.77 47 2.78 57 2.80 63 2.80 59 2.81 47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 26 2.77 40 2.77 46 2.78 48 2.78 32 2.78 54 2.80 63 2.80 53 2.81 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78 47 2.78 54 2.80 52 2.81 59 2.81 49 0.411 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 53 2.81 33 2.81 43 2.82 50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80 33 2.81 51 0.158 0.407 0.237- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 53 2.80 55 2.80 49 2.80 34 2.80 52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81 42 2.82 53 0.157 0.660 0.239- 68 2.52 67 2.76 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 49 2.81 34 2.81 47 2.81 43 2.82 54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80 48 2.80 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.80 40 2.80 51 2.80 56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.908 0.159 0.238- 54 2.76 60 2.77 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81 44 2.81 60 0.659 0.409 0.238- 65 2.45 58 2.76 59 2.77 49 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81 41 2.82 61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.29 64 2.75 61 2.75 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.80 47 2.80 45 2.80 46 2.80 64 0.658 0.659 0.238- 55 2.75 62 2.75 60 2.77 61 2.77 56 2.77 58 2.77 41 2.81 36 2.81 38 2.81 65 0.626 0.337 0.315- 71 1.16 66 2.44 60 2.45 66 0.462 0.586 0.313- 69 0.96 62 2.29 65 2.44 67 0.245 0.540 0.325- 70 1.00 72 1.36 68 1.51 53 2.76 68 0.150 0.696 0.325- 70 0.97 67 1.51 53 2.52 69 0.461 0.577 0.345- 66 0.96 70 0.149 0.613 0.315- 68 0.97 67 1.00 71 0.630 0.351 0.354- 65 1.16 72 0.363 0.449 0.347- 67 1.36 73 0.483 0.448 0.373- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.657716340 0.660621410 0.002632240 0.407713510 0.910635260 0.002632100 0.407732290 0.660620490 0.002647580 0.157716220 0.910644600 0.002646500 0.907704690 0.410606590 0.002630480 0.907711280 0.160642480 0.002625760 0.657745790 0.410612790 0.002633050 0.157705580 0.160620080 0.002625380 0.907703610 0.910641220 0.002645160 0.907699310 0.660617930 0.002644990 0.657704400 0.910620030 0.002644110 0.157716410 0.660628700 0.002633700 0.657728870 0.160619330 0.002631350 0.407740150 0.410610050 0.002648050 0.407710960 0.160613660 0.002645580 0.157709910 0.410599460 0.002645070 0.741048150 0.743948640 0.080755340 0.741063690 0.493922930 0.080753110 0.491020910 0.743993150 0.080746140 0.991118900 0.493969500 0.080762230 0.491049770 0.993931680 0.080761910 0.241096220 0.243965760 0.080764640 0.241074340 0.993934980 0.080737120 0.991070530 0.243934570 0.080739120 0.490937030 0.493980470 0.080791140 0.241033550 0.743844580 0.080801840 0.241020050 0.493981920 0.080813210 0.991147000 0.743851090 0.080791990 0.741028570 0.243953890 0.080759330 0.741045270 0.993910520 0.080754670 0.490996820 0.243962320 0.080768950 0.991114180 0.993826110 0.080778140 0.325031830 0.326793870 0.158830540 0.075028820 0.576755250 0.158924000 0.074638900 0.326586690 0.158254800 0.824679190 0.576048740 0.158216950 0.574734120 0.076706600 0.158363060 0.574568550 0.826306090 0.158365160 0.324446170 0.076596970 0.158303600 0.824369970 0.826689230 0.158323650 0.574667610 0.576195350 0.158344200 0.574248070 0.327094890 0.158518570 0.324092890 0.576684880 0.159173470 0.824647350 0.326236340 0.158399290 0.324545530 0.826485280 0.158329870 0.074276100 0.076551900 0.158243250 0.075037420 0.825694580 0.158879910 0.824598730 0.076943640 0.158191780 0.410536960 0.407290610 0.238350800 0.408721930 0.157698790 0.237588970 0.157937660 0.407103130 0.237460000 0.658670460 0.158291440 0.237746470 0.156952510 0.659894760 0.238780020 0.906245730 0.910809880 0.237323710 0.905667930 0.659484530 0.237171680 0.657603410 0.909106410 0.237672430 0.158295410 0.158378740 0.237573440 0.907945270 0.408566070 0.237605480 0.908454660 0.158895300 0.237799450 0.659328370 0.408566620 0.238196240 0.408385470 0.908774760 0.237686860 0.410225670 0.659415400 0.237862570 0.158724440 0.910113720 0.237560810 0.658292970 0.658820540 0.237788360 0.625929320 0.336536290 0.314779140 0.462243360 0.586341090 0.312571020 0.244808920 0.539994490 0.324643300 0.150085030 0.696376810 0.324678690 0.461403630 0.576727300 0.345332170 0.148664200 0.613126850 0.315067200 0.630435010 0.351261350 0.354164060 0.363257780 0.449278850 0.347207160 0.483412500 0.448229160 0.373019270 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) 0.65771634 0.66062141 0.00263224 0.40771351 0.91063526 0.00263210 0.40773229 0.66062049 0.00264758 0.15771622 0.91064460 0.00264650 0.90770469 0.41060659 0.00263048 0.90771128 0.16064248 0.00262576 0.65774579 0.41061279 0.00263305 0.15770558 0.16062008 0.00262538 0.90770361 0.91064122 0.00264516 0.90769931 0.66061793 0.00264499 0.65770440 0.91062003 0.00264411 0.15771641 0.66062870 0.00263370 0.65772887 0.16061933 0.00263135 0.40774015 0.41061005 0.00264805 0.40771096 0.16061366 0.00264558 0.15770991 0.41059946 0.00264507 0.74104815 0.74394864 0.08075534 0.74106369 0.49392293 0.08075311 0.49102091 0.74399315 0.08074614 0.99111890 0.49396950 0.08076223 0.49104977 0.99393168 0.08076191 0.24109622 0.24396576 0.08076464 0.24107434 0.99393498 0.08073712 0.99107053 0.24393457 0.08073912 0.49093703 0.49398047 0.08079114 0.24103355 0.74384458 0.08080184 0.24102005 0.49398192 0.08081321 0.99114700 0.74385109 0.08079199 0.74102857 0.24395389 0.08075933 0.74104527 0.99391052 0.08075467 0.49099682 0.24396232 0.08076895 0.99111418 0.99382611 0.08077814 0.32503183 0.32679387 0.15883054 0.07502882 0.57675525 0.15892400 0.07463890 0.32658669 0.15825480 0.82467919 0.57604874 0.15821695 0.57473412 0.07670660 0.15836306 0.57456855 0.82630609 0.15836516 0.32444617 0.07659697 0.15830360 0.82436997 0.82668923 0.15832365 0.57466761 0.57619535 0.15834420 0.57424807 0.32709489 0.15851857 0.32409289 0.57668488 0.15917347 0.82464735 0.32623634 0.15839929 0.32454553 0.82648528 0.15832987 0.07427610 0.07655190 0.15824325 0.07503742 0.82569458 0.15887991 0.82459873 0.07694364 0.15819178 0.41053696 0.40729061 0.23835080 0.40872193 0.15769879 0.23758897 0.15793766 0.40710313 0.23746000 0.65867046 0.15829144 0.23774647 0.15695251 0.65989476 0.23878002 0.90624573 0.91080988 0.23732371 0.90566793 0.65948453 0.23717168 0.65760341 0.90910641 0.23767243 0.15829541 0.15837874 0.23757344 0.90794527 0.40856607 0.23760548 0.90845466 0.15889530 0.23779945 0.65932837 0.40856662 0.23819624 0.40838547 0.90877476 0.23768686 0.41022567 0.65941540 0.23786257 0.15872444 0.91011372 0.23756081 0.65829297 0.65882054 0.23778836 0.62592932 0.33653629 0.31477914 0.46224336 0.58634109 0.31257102 0.24480892 0.53999449 0.32464330 0.15008503 0.69637681 0.32467869 0.46140363 0.57672730 0.34533217 0.14866420 0.61312685 0.31506720 0.63043501 0.35126135 0.35416406 0.36325778 0.44927885 0.34720716 0.48341250 0.44822916 0.37301927 position of ions in cartesian coordinates (Angst): 10.95415506 6.34298022 0.07647292 9.56833803 8.74349719 0.07646886 8.18260221 6.34297138 0.07691859 6.79669526 8.74358686 0.07688721 12.33980618 3.94245394 0.07642179 10.95421604 1.54241455 0.07628466 9.56857163 3.94251346 0.07649646 2.63885490 1.54219947 0.07627362 15.11171049 8.74355441 0.07684828 13.72567155 6.34294680 0.07684334 12.33987719 8.74335095 0.07681778 5.41074707 6.34305021 0.07651534 8.18255813 1.54219227 0.07644707 6.79676932 3.94248716 0.07693224 5.41060355 1.54213783 0.07686048 4.02465076 3.94238548 0.07684567 12.33996659 7.14304961 2.34613751 10.95413420 4.74241877 2.34607272 9.56818673 7.14347698 2.34587023 13.72672906 4.74286591 2.34633768 10.95402810 9.54327076 2.34632839 4.02542094 2.34244602 2.34640770 8.18259421 9.54330244 2.34560818 12.34013699 2.34214654 2.34566628 8.18132431 4.74297124 2.34717759 6.79577869 7.14205048 2.34748845 5.41052819 4.74298516 2.34781877 15.11224635 7.14211298 2.34720228 9.56805429 2.34233204 2.34625343 13.72558550 9.54306759 2.34611805 6.79602443 2.34241299 2.34653291 16.49760616 9.54225712 2.34679991 5.41515989 3.13772309 4.61441049 4.02905000 5.53773627 4.61712573 2.63793044 3.13573384 4.59768385 12.33643096 5.53095269 4.59658422 6.79723787 0.73650118 4.60082907 10.95076848 7.93380763 4.60089008 4.02171308 0.73544856 4.59910161 13.72241535 7.93748636 4.59968411 9.56539071 5.53236037 4.60028114 8.17986371 3.14061335 4.60534701 6.79000794 5.53706061 4.62437343 10.95125574 3.13236995 4.60188163 8.17978200 7.93552813 4.59986482 1.24785310 0.73501582 4.59734830 5.40912774 7.92793619 4.61584481 9.56877542 0.73877713 4.59585297 6.80937612 3.91061543 6.92466594 5.40565364 1.51415060 6.90253294 4.00779407 3.90881534 6.89878606 8.18009291 1.51984095 6.90710870 5.39820923 6.33600326 6.93713582 15.09648208 8.74517381 6.89482650 13.69686690 6.33206442 6.89040966 12.33036685 8.72881788 6.90495766 2.63296953 1.52067917 6.90208176 12.33116195 3.92286181 6.90301260 10.95277241 1.52563894 6.90864790 9.57477469 3.92286709 6.92017560 9.56547440 8.72563353 6.90537689 8.20356570 6.33140067 6.91048169 6.80493039 8.73848960 6.90171483 10.95056507 6.32568910 6.90832571 8.80518639 3.23126529 9.14509366 8.37519686 5.62977505 9.08094245 5.70760333 5.18477651 9.43167132 5.52430655 6.68628698 9.43269948 8.31259331 5.53746790 10.03273292 5.04706207 5.88695949 9.15346250 8.93676813 3.37264848 10.28932064 6.51795631 4.31376703 10.08720590 7.84428058 4.30368839 10.83710999 -------------------------------------------------------------------------------------------------------- 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 4533 (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 : 9008 total energy-change (2. order) : 0.4243998E+04 (-0.2540253E+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 268, dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem Tr[quadrupol] -14272.496603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64327718 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408639.38349433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62671603 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00149228 eigenvalues EBANDS = 2475.17965927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4243.99757216 eV energy without entropy = 4243.99607988 energy(sigma->0) = 4243.99707473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4345781E+04 (-0.3941310E+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 268, dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem Tr[quadrupol] -14272.496603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64327718 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408639.38349433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62671603 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00130261 eigenvalues EBANDS = -1870.60084765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.78312443 eV energy without entropy = -101.78442704 energy(sigma->0) = -101.78355863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3240535E+03 (-0.3034412E+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 268, dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem Tr[quadrupol] -14272.496603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64327718 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408639.38349433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62671603 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01092595 eigenvalues EBANDS = -2194.66397903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.83663247 eV energy without entropy = -425.84755842 energy(sigma->0) = -425.84027446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8540510E+01 (-0.8445058E+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 268, dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem Tr[quadrupol] -14272.496603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64327718 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408639.38349433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62671603 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01506216 eigenvalues EBANDS = -2203.20862528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37714251 eV energy without entropy = -434.39220467 energy(sigma->0) = -434.38216323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.3082446E+00 (-0.3072724E+00) number of electron 674.0000007 magnetization 69.7986921 augmentation part 188.7072157 magnetization 54.5193188 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem Tr[quadrupol] -14272.496603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10118E+02 rms(broyden)= 0.10118E+02 rms(prec ) = 0.10185E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64327718 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408639.38349433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62671603 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01524463 eigenvalues EBANDS = -2203.51705236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.68538712 eV energy without entropy = -434.70063175 energy(sigma->0) = -434.69046866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5571618E+02 (-0.1138779E+02) number of electron 674.0000007 magnetization 66.5304503 augmentation part 198.6911892 magnetization 48.9245301 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.219046 electrons x Angstroem Tr[quadrupol] -14264.459673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction 12.168672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69580E+01 rms(broyden)= 0.69577E+01 rms(prec ) = 0.72535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.81965135 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -407915.30188301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.73427899 PAW double counting = 52221.64281372 -50513.37092585 entropy T*S EENTRO = -0.00012662 eigenvalues EBANDS = -2800.57101316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.96920654 eV energy without entropy = -378.96907992 energy(sigma->0) = -378.96916433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.2721460E+03 (-0.2930508E+02) number of electron 674.0000007 magnetization 64.6135515 augmentation part 186.6612659 magnetization 48.5735837 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -4.660098 electrons x Angstroem Tr[quadrupol] -14274.459711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.635321 eV added-field ion interaction -189.362646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12505E+02 rms(broyden)= 0.12505E+02 rms(prec ) = 0.16013E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 1.2722 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1163.65441592 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408637.37211782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64670227 PAW double counting = 57258.35633051 -55593.64758008 entropy T*S EENTRO = 0.00326765 eigenvalues EBANDS = -2093.83422548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -651.11520901 eV energy without entropy = -651.11847666 energy(sigma->0) = -651.11629823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.1266263E+03 (-0.1210018E+02) number of electron 674.0000006 magnetization 62.5768168 augmentation part 198.1273019 magnetization 49.0134338 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 3.778885 electrons x Angstroem Tr[quadrupol] -14279.336417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.417764 eV added-field ion interaction 153.554647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94377E+01 rms(broyden)= 0.94368E+01 rms(prec ) = 0.11240E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 1.5498 0.3785 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1506.78926646 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408283.91855553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.75942547 PAW double counting = 59633.93630230 -57997.54498116 entropy T*S EENTRO = -0.00625884 eigenvalues EBANDS = -2636.58211433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.48891760 eV energy without entropy = -524.48265876 energy(sigma->0) = -524.48683132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) : 0.1328578E+03 (-0.5436024E+01) number of electron 674.0000007 magnetization 60.3912950 augmentation part 201.8575248 magnetization 47.5174827 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.325818 electrons x Angstroem Tr[quadrupol] -14260.407944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003106 eV added-field ion interaction 10.323226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43993E+01 rms(broyden)= 0.43982E+01 rms(prec ) = 0.54135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7361 1.7870 0.5115 0.5115 0.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.97250390 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -407833.91052302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97278620 PAW double counting = 61581.59438080 -59965.68145561 entropy T*S EENTRO = -0.01735614 eigenvalues EBANDS = -2792.63948895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.63115479 eV energy without entropy = -391.61379865 energy(sigma->0) = -391.62536941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.1522961E+02 (-0.3173785E+01) number of electron 674.0000007 magnetization 58.7736527 augmentation part 201.0045891 magnetization 41.8166931 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.807388 electrons x Angstroem Tr[quadrupol] -14270.944429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019071 eV added-field ion interaction -30.399196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24531E+01 rms(broyden)= 0.24528E+01 rms(prec ) = 0.28990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.9424 0.6127 0.4532 0.4532 0.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.23411646 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408149.27212719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.05327101 PAW double counting = 61797.10560883 -60171.79157018 entropy T*S EENTRO = -0.01292668 eigenvalues EBANDS = -2431.79591552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.40154524 eV energy without entropy = -376.38861856 energy(sigma->0) = -376.39723634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) :-0.1392171E+02 (-0.1372570E+01) number of electron 674.0000006 magnetization 57.2093483 augmentation part 200.3423019 magnetization 41.8070803 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.571000 electrons x Angstroem Tr[quadrupol] -14278.294841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009538 eV added-field ion interaction 18.091585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42665E+01 rms(broyden)= 0.42663E+01 rms(prec ) = 0.56415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 2.0875 0.7963 0.4212 0.4212 0.1374 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.73442965 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408287.11809550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.06333153 PAW double counting = 62198.88586702 -60575.50056788 entropy T*S EENTRO = -0.01988416 eigenvalues EBANDS = -2354.44633723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.32325854 eV energy without entropy = -390.30337438 energy(sigma->0) = -390.31663048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9749 total energy-change (2. order) : 0.1557352E+02 (-0.4186137E+00) number of electron 674.0000007 magnetization 56.4972677 augmentation part 200.7408455 magnetization 40.2600655 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.299367 electrons x Angstroem Tr[quadrupol] -14273.749660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002622 eV added-field ion interaction 7.698748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19140E+01 rms(broyden)= 0.19140E+01 rms(prec ) = 0.22443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 2.0387 0.6720 0.6720 0.4003 0.4003 0.1371 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34850904 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408202.76407727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.50624527 PAW double counting = 62671.36058141 -61053.74118108 entropy T*S EENTRO = -0.00385071 eigenvalues EBANDS = -2406.53396581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.74974111 eV energy without entropy = -374.74589040 energy(sigma->0) = -374.74845754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.7081960E+00 (-0.1686256E+00) number of electron 674.0000007 magnetization 55.2496884 augmentation part 200.9316582 magnetization 38.8533398 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.432418 electrons x Angstroem Tr[quadrupol] -14271.938550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005470 eV added-field ion interaction 9.830236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14139E+01 rms(broyden)= 0.14139E+01 rms(prec ) = 0.16458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6227 2.0421 0.7020 0.7020 0.4400 0.3686 0.3686 0.1373 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47714927 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408150.29212327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66779956 PAW double counting = 62512.86079263 -60894.02449994 entropy T*S EENTRO = -0.00490554 eigenvalues EBANDS = -2462.22014788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.45793713 eV energy without entropy = -375.45303159 energy(sigma->0) = -375.45630195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.3457586E+01 (-0.1349043E+00) number of electron 674.0000007 magnetization 52.3153948 augmentation part 201.0502145 magnetization 36.5728988 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.450008 electrons x Angstroem Tr[quadrupol] -14269.631291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005924 eV added-field ion interaction 10.230106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10791E+01 rms(broyden)= 0.10791E+01 rms(prec ) = 0.11181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 2.0726 0.9492 0.9492 0.7537 0.3820 0.3820 0.1373 0.2809 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87656468 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408100.30347097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89679165 PAW double counting = 62429.72492580 -60810.42857402 entropy T*S EENTRO = -0.00835517 eigenvalues EBANDS = -2513.75140271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.91552271 eV energy without entropy = -378.90716754 energy(sigma->0) = -378.91273765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.6730942E+01 (-0.1322879E+00) number of electron 674.0000007 magnetization 50.6008174 augmentation part 201.0149944 magnetization 35.0698367 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.421050 electrons x Angstroem Tr[quadrupol] -14268.604201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005186 eV added-field ion interaction 23.390619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15391E+01 rms(broyden)= 0.15391E+01 rms(prec ) = 0.19080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.0210 1.2150 0.7424 0.7424 0.4107 0.4107 0.3691 0.1373 0.2216 0.2216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.03781609 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408089.01710413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.94489171 PAW double counting = 62471.20020499 -60852.39868003 entropy T*S EENTRO = -0.00765181 eigenvalues EBANDS = -2540.48393916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.64646432 eV energy without entropy = -385.63881251 energy(sigma->0) = -385.64391371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.1761323E+00 (-0.6564632E-01) number of electron 674.0000007 magnetization 48.3630977 augmentation part 200.6903474 magnetization 33.0354189 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.509464 electrons x Angstroem Tr[quadrupol] -14269.808633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007593 eV added-field ion interaction 17.661930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11985E+01 rms(broyden)= 0.11985E+01 rms(prec ) = 0.14375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 1.7605 1.7605 0.8198 0.6253 0.6253 0.3914 0.3914 0.1373 0.2861 0.2367 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.30672011 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408138.02640316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.94505813 PAW double counting = 62471.38409989 -60851.90487182 entropy T*S EENTRO = -0.01464394 eigenvalues EBANDS = -2486.59055385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.82259663 eV energy without entropy = -385.80795268 energy(sigma->0) = -385.81771531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.3213679E+01 (-0.9199618E-01) number of electron 674.0000007 magnetization 45.0442896 augmentation part 200.4330168 magnetization 30.4263170 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.417295 electrons x Angstroem Tr[quadrupol] -14272.133372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005094 eV added-field ion interaction 23.182000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84285E+00 rms(broyden)= 0.84283E+00 rms(prec ) = 0.93483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6949 1.9919 1.9919 0.9111 0.6821 0.6821 0.5180 0.3788 0.3788 0.1373 0.2475 0.2114 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.82928930 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408190.70505459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.58202549 PAW double counting = 62389.72086913 -60768.84841090 entropy T*S EENTRO = -0.00633456 eigenvalues EBANDS = -2441.68665725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03627535 eV energy without entropy = -389.02994079 energy(sigma->0) = -389.03416383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) :-0.4538990E+01 (-0.1204431E+00) number of electron 674.0000007 magnetization 41.7485097 augmentation part 200.3512497 magnetization 28.1876877 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.414461 electrons x Angstroem Tr[quadrupol] -14273.659417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005025 eV added-field ion interaction 14.368385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65524E+00 rms(broyden)= 0.65519E+00 rms(prec ) = 0.69586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.0948 2.0948 0.7015 0.7015 0.7770 0.7770 0.3839 0.3839 0.3522 0.1373 0.2617 0.2091 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.01574298 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408231.39353245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.33674456 PAW double counting = 62333.07017090 -60711.80763854 entropy T*S EENTRO = -0.01495144 eigenvalues EBANDS = -2393.85979933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.57526530 eV energy without entropy = -393.56031386 energy(sigma->0) = -393.57028149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.3310318E+01 (-0.8498939E-01) number of electron 674.0000007 magnetization 37.9706659 augmentation part 200.3837762 magnetization 25.4633924 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.340544 electrons x Angstroem Tr[quadrupol] -14274.298352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003393 eV added-field ion interaction 8.757692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59380E+00 rms(broyden)= 0.59379E+00 rms(prec ) = 0.63680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.2425 2.2425 0.9946 0.9946 0.7082 0.7082 0.5570 0.3902 0.3902 0.1373 0.2919 0.2419 0.2149 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.40668264 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408245.69952682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.04422316 PAW double counting = 62313.87462567 -60692.90948622 entropy T*S EENTRO = -0.01900071 eigenvalues EBANDS = -2374.66109877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.88558302 eV energy without entropy = -396.86658232 energy(sigma->0) = -396.87924946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.3135480E+01 (-0.1118512E+00) number of electron 674.0000007 magnetization 34.0285501 augmentation part 200.3236107 magnetization 22.9657519 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.227572 electrons x Angstroem Tr[quadrupol] -14275.644436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001515 eV added-field ion interaction 9.247357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58646E+00 rms(broyden)= 0.58645E+00 rms(prec ) = 0.62034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7756 2.5583 2.5583 1.1526 1.1526 0.6685 0.6685 0.6681 0.3899 0.3899 0.3876 0.1373 0.2075 0.2075 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89822490 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408271.01032277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.05389264 PAW double counting = 62274.33058638 -60653.21310799 entropy T*S EENTRO = -0.01044657 eigenvalues EBANDS = -2351.14788780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02106317 eV energy without entropy = -400.01061660 energy(sigma->0) = -400.01758098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.2952137E+01 (-0.1088386E+00) number of electron 674.0000007 magnetization 26.5149385 augmentation part 200.2288967 magnetization 16.7786786 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.075056 electrons x Angstroem Tr[quadrupol] -14276.906183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 3.273838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55197E+00 rms(broyden)= 0.55195E+00 rms(prec ) = 0.58249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 5.2349 2.2204 1.2259 1.2259 0.8720 0.6870 0.6870 0.5382 0.3880 0.3880 0.1373 0.2752 0.2752 0.2111 0.2111 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92605666 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408297.98620946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.12747305 PAW double counting = 62208.82524515 -60587.27825164 entropy T*S EENTRO = -0.00247431 eigenvalues EBANDS = -2319.66303721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.97319975 eV energy without entropy = -402.97072543 energy(sigma->0) = -402.97237498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13478 total energy-change (2. order) :-0.4341731E+01 (-0.2706767E+00) number of electron 674.0000007 magnetization 20.2175324 augmentation part 200.0312766 magnetization 13.2772283 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.132240 electrons x Angstroem Tr[quadrupol] -14279.968868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -5.373548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60446E+00 rms(broyden)= 0.60444E+00 rms(prec ) = 0.64919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 7.4881 2.2701 1.3409 1.3409 0.9114 0.6955 0.6955 0.5920 0.3874 0.3874 0.3439 0.1373 0.2789 0.2370 0.2197 0.1993 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.27832356 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408354.72731521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.19348555 PAW double counting = 62090.23672812 -60468.04307226 entropy T*S EENTRO = -0.02552509 eigenvalues EBANDS = -2256.30555342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31493072 eV energy without entropy = -407.28940563 energy(sigma->0) = -407.30642236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12535 total energy-change (2. order) :-0.2818983E+01 (-0.1434315E+00) number of electron 674.0000007 magnetization 18.1391842 augmentation part 199.9117469 magnetization 14.0629249 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.357730 electrons x Angstroem Tr[quadrupol] -14282.301491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003744 eV added-field ion interaction -11.334332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61085E+00 rms(broyden)= 0.61083E+00 rms(prec ) = 0.63499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 7.6948 2.2969 1.3625 1.3625 0.8983 0.6967 0.6967 0.5975 0.3873 0.3873 0.3393 0.1373 0.2816 0.2273 0.2273 0.1992 0.1963 0.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.31430765 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408388.54910930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00424373 PAW double counting = 61961.11929049 -60338.26016449 entropy T*S EENTRO = -0.02052500 eigenvalues EBANDS = -2217.81995470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13391359 eV energy without entropy = -410.11338859 energy(sigma->0) = -410.12707192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.1482489E+01 (-0.1452032E-01) number of electron 674.0000007 magnetization 17.0846744 augmentation part 199.8796826 magnetization 13.8249748 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.436407 electrons x Angstroem Tr[quadrupol] -14283.121517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005572 eV added-field ion interaction -11.222986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60213E+00 rms(broyden)= 0.60212E+00 rms(prec ) = 0.62999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 7.8509 2.3110 1.3774 1.3774 0.8901 0.6986 0.6986 0.5943 0.3876 0.3876 0.2331 0.2331 0.3298 0.1373 0.2791 0.2334 0.2200 0.2015 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42382525 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408398.23272524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67472591 PAW double counting = 61903.96061497 -60280.73285744 entropy T*S EENTRO = -0.01634336 eigenvalues EBANDS = -2208.77164068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61640256 eV energy without entropy = -411.60005920 energy(sigma->0) = -411.61095477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.4760403E+00 (-0.5559190E-02) number of electron 674.0000007 magnetization 13.0141285 augmentation part 199.8688133 magnetization 10.1459491 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.467593 electrons x Angstroem Tr[quadrupol] -14283.573349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006396 eV added-field ion interaction -10.629858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60675E+00 rms(broyden)= 0.60675E+00 rms(prec ) = 0.64166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 9.4963 2.3141 1.4808 1.4808 0.8935 0.7578 0.7578 0.6652 0.6652 0.5673 0.3879 0.3879 0.3390 0.1373 0.2727 0.2451 0.2162 0.2022 0.2022 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01612857 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408403.16165662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27169825 PAW double counting = 61881.72234198 -60258.35909447 entropy T*S EENTRO = -0.01200041 eigenvalues EBANDS = -2204.64785815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09244282 eV energy without entropy = -412.08044241 energy(sigma->0) = -412.08844268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12338 total energy-change (2. order) :-0.6420087E+00 (-0.2413497E-01) number of electron 674.0000007 magnetization 8.5262787 augmentation part 199.8532240 magnetization 6.7046621 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.584373 electrons x Angstroem Tr[quadrupol] -14284.908542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009990 eV added-field ion interaction -13.284650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57719E+00 rms(broyden)= 0.57719E+00 rms(prec ) = 0.62295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 13.0354 2.1520 1.6725 1.6725 0.9400 0.9400 0.9444 0.6839 0.6839 0.5699 0.3873 0.3873 0.4156 0.1373 0.3104 0.2550 0.2550 0.2085 0.2085 0.1990 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.35774241 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408416.19071556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74799638 PAW double counting = 61831.46953822 -60207.96670810 entropy T*S EENTRO = 0.00445865 eigenvalues EBANDS = -2189.23476150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73445147 eV energy without entropy = -412.73891011 energy(sigma->0) = -412.73593768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11860 total energy-change (2. order) :-0.4049405E+00 (-0.1576160E-01) number of electron 674.0000007 magnetization 8.3602533 augmentation part 199.8759548 magnetization 7.1903431 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.669943 electrons x Angstroem Tr[quadrupol] -14285.916547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013130 eV added-field ion interaction -15.229922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45502E+00 rms(broyden)= 0.45502E+00 rms(prec ) = 0.49520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 14.3315 2.0579 1.6746 1.6746 1.0356 1.0356 0.8565 0.6905 0.6905 0.6674 0.3869 0.3869 0.4432 0.4432 0.1373 0.3010 0.2621 0.2460 0.2116 0.2060 0.1985 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.40933118 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408417.10744045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16515703 PAW double counting = 61838.27203649 -60215.25874897 entropy T*S EENTRO = 0.00587451 eigenvalues EBANDS = -2185.70359977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13939195 eV energy without entropy = -413.14526646 energy(sigma->0) = -413.14135012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.6014476E+00 (-0.4340606E-02) number of electron 674.0000007 magnetization 7.3710880 augmentation part 199.9008244 magnetization 6.1030852 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.616270 electrons x Angstroem Tr[quadrupol] -14284.403441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011111 eV added-field ion interaction -37.913075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41056E+00 rms(broyden)= 0.41056E+00 rms(prec ) = 0.44937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 15.6894 2.0055 1.8629 1.8629 1.1037 1.1037 0.7795 0.7795 0.6908 0.6908 0.5303 0.5303 0.3875 0.3875 0.1373 0.3196 0.2889 0.2515 0.2515 0.2102 0.2070 0.1990 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.72819728 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408395.87778255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36432689 PAW double counting = 61895.53775876 -60273.13969161 entropy T*S EENTRO = 0.00733691 eigenvalues EBANDS = -2183.43898321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74083950 eV energy without entropy = -413.74817641 energy(sigma->0) = -413.74328513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.4573993E+00 (-0.4366296E-02) number of electron 674.0000007 magnetization 4.6294866 augmentation part 199.9475512 magnetization 3.5143017 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.626678 electrons x Angstroem Tr[quadrupol] -14284.495211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011489 eV added-field ion interaction -25.465002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36836E+00 rms(broyden)= 0.36836E+00 rms(prec ) = 0.40229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 18.7544 2.1722 2.1722 1.8904 1.2556 1.2556 0.8413 0.8413 0.6821 0.6821 0.5743 0.5743 0.3875 0.3875 0.3582 0.1373 0.2999 0.2588 0.2495 0.2088 0.2088 0.1989 0.1899 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.17589210 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408370.55435414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66604796 PAW double counting = 61926.75283235 -60304.86359598 entropy T*S EENTRO = 0.00789935 eigenvalues EBANDS = -2220.46095842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19823875 eV energy without entropy = -414.20613810 energy(sigma->0) = -414.20087187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.4600120E+00 (-0.7474824E-02) number of electron 674.0000007 magnetization 3.7033879 augmentation part 200.0581711 magnetization 3.0389673 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.569940 electrons x Angstroem Tr[quadrupol] -14283.375388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009503 eV added-field ion interaction -36.763329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30640E+00 rms(broyden)= 0.30640E+00 rms(prec ) = 0.37268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 20.4299 2.4141 2.4141 1.7939 1.2902 1.2902 0.8538 0.8538 0.6787 0.6787 0.6072 0.6072 0.3873 0.3873 0.4291 0.3379 0.1373 0.2956 0.2585 0.2475 0.2114 0.2059 0.1989 0.1666 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.87955138 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408329.89751594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80189358 PAW double counting = 61949.42059670 -60328.23306977 entropy T*S EENTRO = 0.00377393 eigenvalues EBANDS = -2248.71147863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65825073 eV energy without entropy = -414.66202465 energy(sigma->0) = -414.65950870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.7199554E-01 (-0.3146002E-02) number of electron 674.0000007 magnetization 3.4232920 augmentation part 200.1091336 magnetization 2.9204089 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.567037 electrons x Angstroem Tr[quadrupol] -14283.252375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009406 eV added-field ion interaction -23.041491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21094E+00 rms(broyden)= 0.21093E+00 rms(prec ) = 0.25054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 21.3746 2.6390 2.6390 1.7015 1.3614 1.3614 0.8198 0.8198 0.6793 0.6793 0.7421 0.7421 0.5225 0.3873 0.3873 0.3634 0.1373 0.3027 0.2648 0.2575 0.2475 0.2109 0.2063 0.1990 0.1663 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.60148558 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408301.54185128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50110525 PAW double counting = 61968.48569503 -60347.66122611 entropy T*S EENTRO = 0.00369207 eigenvalues EBANDS = -2290.19714484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73024627 eV energy without entropy = -414.73393834 energy(sigma->0) = -414.73147696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) :-0.2698932E+00 (-0.2050999E-02) number of electron 674.0000007 magnetization 3.1449125 augmentation part 200.1489945 magnetization 2.6794067 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.472028 electrons x Angstroem Tr[quadrupol] -14281.836280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006518 eV added-field ion interaction -27.630967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19535E+00 rms(broyden)= 0.19534E+00 rms(prec ) = 0.24274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 21.7635 2.8028 2.8028 1.6602 1.3975 1.3975 0.8581 0.8581 0.6835 0.6835 0.7786 0.7786 0.5137 0.3873 0.3873 0.4284 0.3443 0.1373 0.3003 0.2559 0.2559 0.2438 0.2114 0.2060 0.1988 0.1666 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.01489767 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408271.77076908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10103723 PAW double counting = 61993.27817066 -60372.71207730 entropy T*S EENTRO = 0.00214619 eigenvalues EBANDS = -2314.99154284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00013944 eV energy without entropy = -415.00228564 energy(sigma->0) = -415.00085484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.4325082E-01 (-0.1422714E-02) number of electron 674.0000007 magnetization 2.5993442 augmentation part 200.1724425 magnetization 2.1796072 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.399179 electrons x Angstroem Tr[quadrupol] -14280.806372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004662 eV added-field ion interaction -26.939611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17379E+00 rms(broyden)= 0.17379E+00 rms(prec ) = 0.21791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 22.2620 2.9417 2.9417 1.6678 1.4289 1.4289 0.9189 0.9189 0.6855 0.6855 0.7933 0.7933 0.5517 0.5517 0.3874 0.3874 0.3600 0.1373 0.3018 0.2676 0.2633 0.2470 0.2123 0.1990 0.2066 0.2066 0.1665 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.70811030 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408246.36906298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95592051 PAW double counting = 62008.67776480 -60388.25515254 entropy T*S EENTRO = 0.00159582 eigenvalues EBANDS = -2340.84056421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04339026 eV energy without entropy = -415.04498609 energy(sigma->0) = -415.04392221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.8665272E-01 (-0.1145081E-02) number of electron 674.0000007 magnetization 1.5817309 augmentation part 200.1950817 magnetization 1.2548771 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.369344 electrons x Angstroem Tr[quadrupol] -14280.335773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003991 eV added-field ion interaction -15.008278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12648E+00 rms(broyden)= 0.12647E+00 rms(prec ) = 0.14826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 22.8000 3.0092 3.0092 1.6987 1.4956 1.4956 0.9812 0.9812 0.8060 0.8060 0.6849 0.6849 0.5977 0.5977 0.3874 0.3874 0.3861 0.3314 0.3035 0.1373 0.2573 0.2541 0.2431 0.2112 0.2062 0.1989 0.1713 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64011445 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408219.39493977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75974095 PAW double counting = 62016.07667696 -60395.73073852 entropy T*S EENTRO = 0.00064725 eigenvalues EBANDS = -2379.55954234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13004298 eV energy without entropy = -415.13069023 energy(sigma->0) = -415.13025873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.2093581E+00 (-0.1357672E-02) number of electron 674.0000007 magnetization 1.0414683 augmentation part 200.2303501 magnetization 0.9136394 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.297041 electrons x Angstroem Tr[quadrupol] -14279.226114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002581 eV added-field ion interaction -7.638940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85358E-01 rms(broyden)= 0.85353E-01 rms(prec ) = 0.97335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 23.1655 3.1279 3.1279 1.8503 1.4923 1.4923 1.1685 1.1685 0.8044 0.8044 0.6830 0.6830 0.6677 0.5511 0.5511 0.3873 0.3873 0.3578 0.1373 0.3136 0.2976 0.2564 0.2564 0.2436 0.2114 0.2060 0.1988 0.1717 0.1665 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.01086167 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408183.08877423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41431832 PAW double counting = 62017.08485966 -60396.78022228 entropy T*S EENTRO = 0.00008265 eigenvalues EBANDS = -2423.05852492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33940109 eV energy without entropy = -415.33948374 energy(sigma->0) = -415.33942864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.1157551E+00 (-0.5908973E-03) number of electron 674.0000007 magnetization 0.8649216 augmentation part 200.2470056 magnetization 0.8453407 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.233574 electrons x Angstroem Tr[quadrupol] -14278.310726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001596 eV added-field ion interaction -3.219185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82921E-01 rms(broyden)= 0.82919E-01 rms(prec ) = 0.10025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 23.3511 3.4070 3.4070 1.9950 1.5542 1.5542 1.3342 0.8553 0.8553 0.8521 0.8521 0.6830 0.6830 0.5766 0.5766 0.5017 0.3873 0.3873 0.3671 0.1373 0.3073 0.2936 0.2588 0.2496 0.2430 0.2113 0.2061 0.1989 0.1710 0.1664 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.43160222 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408157.51934327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22828287 PAW double counting = 62019.33526037 -60399.04268819 entropy T*S EENTRO = -0.00009713 eigenvalues EBANDS = -2452.96617113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45515623 eV energy without entropy = -415.45505910 energy(sigma->0) = -415.45512385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.5423982E-01 (-0.6234501E-03) number of electron 674.0000007 magnetization 0.6838740 augmentation part 200.2576470 magnetization 0.6795611 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.157240 electrons x Angstroem Tr[quadrupol] -14276.925916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000723 eV added-field ion interaction -4.981984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73805E-01 rms(broyden)= 0.73802E-01 rms(prec ) = 0.89523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.5613 3.6186 3.6186 2.0736 1.6759 1.6759 1.3605 0.9471 0.9471 0.8440 0.8440 0.6835 0.6835 0.6157 0.6157 0.5693 0.3873 0.3873 0.3690 0.1373 0.3240 0.3009 0.2798 0.2585 0.2497 0.2421 0.2113 0.2060 0.1989 0.1711 0.1664 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.66967632 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408131.00418514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13212249 PAW double counting = 62026.65777250 -60406.39342924 entropy T*S EENTRO = 0.00012963 eigenvalues EBANDS = -2477.64948064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50939605 eV energy without entropy = -415.50952568 energy(sigma->0) = -415.50943926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.7271414E-01 (-0.6484129E-03) number of electron 674.0000007 magnetization 0.4119936 augmentation part 200.2653045 magnetization 0.4142188 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.103838 electrons x Angstroem Tr[quadrupol] -14275.739750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -3.909637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62474E-01 rms(broyden)= 0.62471E-01 rms(prec ) = 0.66553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 23.7803 4.0624 3.5550 2.1968 1.7033 1.7033 1.4019 1.0492 1.0492 0.8395 0.8395 0.6834 0.6834 0.7051 0.5693 0.5693 0.3873 0.3873 0.4050 0.3654 0.1373 0.3057 0.2940 0.2568 0.2527 0.2436 0.1989 0.2060 0.2113 0.2168 0.1711 0.1664 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74243026 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408106.30979615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02599380 PAW double counting = 62030.12177353 -60409.86755944 entropy T*S EENTRO = 0.00001025 eigenvalues EBANDS = -2503.37296048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58211019 eV energy without entropy = -415.58212044 energy(sigma->0) = -415.58211361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.7499305E-01 (-0.5189097E-03) number of electron 674.0000007 magnetization 0.0409937 augmentation part 200.2679354 magnetization 0.0728371 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.073383 electrons x Angstroem Tr[quadrupol] -14274.898802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -2.762954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58202E-01 rms(broyden)= 0.58201E-01 rms(prec ) = 0.63952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 24.0055 5.0328 3.2629 2.6037 1.8711 1.4387 1.4387 1.1091 1.1091 0.8408 0.8408 0.8773 0.6832 0.6832 0.5541 0.5541 0.5270 0.3873 0.3873 0.3708 0.3266 0.1373 0.3037 0.2785 0.2583 0.2499 0.2424 0.2113 0.2060 0.1989 0.1649 0.1663 0.1708 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88927202 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408088.49234841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92551963 PAW double counting = 62028.51088123 -60408.23360465 entropy T*S EENTRO = 0.00027467 eigenvalues EBANDS = -2522.33509576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65710324 eV energy without entropy = -415.65737792 energy(sigma->0) = -415.65719480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) :-0.4814114E-01 (-0.8347564E-03) number of electron 674.0000007 magnetization 0.0607547 augmentation part 200.2673017 magnetization 0.1341220 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.045203 electrons x Angstroem Tr[quadrupol] -14273.940328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -1.701933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46264E-01 rms(broyden)= 0.46263E-01 rms(prec ) = 0.54271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 23.9644 5.8548 3.4693 2.7339 2.1537 1.4988 1.4988 1.2794 0.8545 0.8545 0.8966 0.8966 0.6832 0.6832 0.5739 0.5739 0.5793 0.5049 0.3873 0.3873 0.3657 0.3205 0.3011 0.1373 0.2700 0.2581 0.2510 0.2428 0.2113 0.2060 0.1989 0.1711 0.1644 0.1667 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95039060 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408068.74185601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84245910 PAW double counting = 62026.28901524 -60405.98333489 entropy T*S EENTRO = 0.00054470 eigenvalues EBANDS = -2543.14046116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70524438 eV energy without entropy = -415.70578908 energy(sigma->0) = -415.70542595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.6025552E-01 (-0.4293873E-03) number of electron 674.0000007 magnetization 0.2361039 augmentation part 200.2563910 magnetization 0.2812103 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.042583 electrons x Angstroem Tr[quadrupol] -14273.566302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.603298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39341E-01 rms(broyden)= 0.39340E-01 rms(prec ) = 0.46842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 23.8586 6.4162 3.6082 2.8928 2.2733 1.5621 1.5621 1.2815 0.8866 0.8866 0.8750 0.8750 0.6833 0.6833 0.7622 0.5811 0.5811 0.5416 0.3873 0.3873 0.3727 0.3477 0.1373 0.3034 0.2968 0.2683 0.2552 0.2515 0.2425 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04903264 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408063.18476858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78655614 PAW double counting = 62027.48717491 -60407.15570355 entropy T*S EENTRO = 0.00021763 eigenvalues EBANDS = -2548.82600712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76549990 eV energy without entropy = -415.76571753 energy(sigma->0) = -415.76557245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.8860675E-01 (-0.4607223E-03) number of electron 674.0000007 magnetization 0.2981360 augmentation part 200.2433802 magnetization 0.2867913 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.060137 electrons x Angstroem Tr[quadrupol] -14273.537588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -2.264235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26211E-01 rms(broyden)= 0.26209E-01 rms(prec ) = 0.30477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 23.8750 6.9474 3.4680 3.4680 2.1968 1.5857 1.5857 1.2567 1.0533 0.8838 0.8838 0.9140 0.9140 0.6833 0.6833 0.5917 0.5492 0.5492 0.5198 0.3873 0.3873 0.3675 0.1373 0.3243 0.3014 0.2845 0.2589 0.2542 0.2512 0.2426 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38804203 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408065.59472159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72318159 PAW double counting = 62028.31656671 -60407.95333588 entropy T*S EENTRO = 0.00016091 eigenvalues EBANDS = -2545.81199846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85410666 eV energy without entropy = -415.85426756 energy(sigma->0) = -415.85416029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.6721446E-01 (-0.3169333E-03) number of electron 674.0000007 magnetization 0.1797753 augmentation part 200.2370193 magnetization 0.1441805 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081587 electrons x Angstroem Tr[quadrupol] -14273.662442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -3.071850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17607E-01 rms(broyden)= 0.17605E-01 rms(prec ) = 0.18268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 24.0375 7.9947 3.6250 3.6250 1.8698 1.7975 1.5783 1.5783 1.1856 0.8764 0.8764 0.8822 0.8822 0.6833 0.6833 0.6894 0.5994 0.5994 0.5518 0.3873 0.3873 0.3873 0.3611 0.1373 0.3166 0.3010 0.2752 0.2565 0.2524 0.2432 0.2432 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58033840 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408069.72628835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67306261 PAW double counting = 62027.05590644 -60406.67363537 entropy T*S EENTRO = 0.00017350 eigenvalues EBANDS = -2540.90887638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92132112 eV energy without entropy = -415.92149463 energy(sigma->0) = -415.92137896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.5687920E-01 (-0.3622191E-03) number of electron 674.0000007 magnetization 0.1290616 augmentation part 200.2387064 magnetization 0.1089459 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.090258 electrons x Angstroem Tr[quadrupol] -14273.502277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -6.091270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18041E-01 rms(broyden)= 0.18040E-01 rms(prec ) = 0.21169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 24.0709 8.8053 3.6546 3.6546 1.9535 1.9535 1.5677 1.5677 1.3120 0.8717 0.8717 0.8773 0.8773 0.8540 0.6833 0.6833 0.6892 0.5739 0.5739 0.4927 0.3873 0.3873 0.3749 0.3500 0.1373 0.3115 0.3004 0.2724 0.2577 0.2512 0.2426 0.2418 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.56087516 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408069.83249013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61535975 PAW double counting = 62025.27400916 -60404.89225397 entropy T*S EENTRO = 0.00007479 eigenvalues EBANDS = -2537.78177311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97820032 eV energy without entropy = -415.97827511 energy(sigma->0) = -415.97822525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.4133369E-01 (-0.1766313E-03) number of electron 674.0000007 magnetization 0.0600867 augmentation part 200.2420682 magnetization 0.0459810 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.097011 electrons x Angstroem Tr[quadrupol] -14273.312076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -7.994252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11722E-01 rms(broyden)= 0.11721E-01 rms(prec ) = 0.13738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 24.1492 9.6780 3.8400 3.8400 2.0998 1.8181 1.8181 1.5071 1.5071 0.8878 0.8878 0.9335 0.6833 0.6833 0.8181 0.8181 0.8009 0.5862 0.5862 0.5445 0.3873 0.3873 0.4167 0.3634 0.1373 0.3431 0.3067 0.3017 0.2113 0.2060 0.1989 0.2723 0.2580 0.2505 0.2425 0.2410 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65785594 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408067.28326998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56752871 PAW double counting = 62027.90939104 -60407.56320843 entropy T*S EENTRO = 0.00001659 eigenvalues EBANDS = -2538.38584589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01953401 eV energy without entropy = -416.01955059 energy(sigma->0) = -416.01953954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.4893200E-01 (-0.1612523E-03) number of electron 674.0000007 magnetization -0.0237669 augmentation part 200.2455368 magnetization -0.0267344 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.105349 electrons x Angstroem Tr[quadrupol] -14273.228153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -8.995673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15237E-01 rms(broyden)= 0.15237E-01 rms(prec ) = 0.20620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6055 24.2696 10.5706 3.9099 3.9099 2.1380 1.9663 1.9663 1.5162 1.5162 0.9107 0.9107 0.9069 0.9069 0.8245 0.8245 0.6833 0.6833 0.6072 0.6072 0.5885 0.3873 0.3873 0.4860 0.3837 0.3626 0.1373 0.3203 0.2992 0.2992 0.2708 0.2583 0.2505 0.2427 0.2409 0.2113 0.2060 0.1989 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65638571 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408065.96943490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51586030 PAW double counting = 62029.25126509 -60408.93348148 entropy T*S EENTRO = -0.00006508 eigenvalues EBANDS = -2538.66699369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06846601 eV energy without entropy = -416.06840092 energy(sigma->0) = -416.06844431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.4155481E-01 (-0.9020482E-04) number of electron 674.0000007 magnetization -0.0627436 augmentation part 200.2465732 magnetization -0.0493833 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.111219 electrons x Angstroem Tr[quadrupol] -14273.238157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -9.165079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77174E-02 rms(broyden)= 0.77171E-02 rms(prec ) = 0.92543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 24.3391 11.2539 3.8684 3.8684 2.2809 2.2809 1.7833 1.5729 1.5729 1.0207 1.0207 0.8763 0.8763 0.6833 0.6833 0.8102 0.8102 0.7272 0.5908 0.5908 0.5709 0.3873 0.3873 0.4386 0.3708 0.3530 0.1373 0.3125 0.3032 0.2848 0.1989 0.2113 0.2060 0.2706 0.2578 0.2508 0.2425 0.2409 0.1711 0.1665 0.1646 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48694259 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408066.13478274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47701792 PAW double counting = 62027.80482920 -60407.48252724 entropy T*S EENTRO = -0.00000583 eigenvalues EBANDS = -2538.33949275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11002081 eV energy without entropy = -416.11001499 energy(sigma->0) = -416.11001887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.3116692E-01 (-0.4467122E-04) number of electron 674.0000007 magnetization -0.0583156 augmentation part 200.2460568 magnetization -0.0374069 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.113937 electrons x Angstroem Tr[quadrupol] -14273.293881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -8.029240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55080E-02 rms(broyden)= 0.55076E-02 rms(prec ) = 0.58453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6116 24.3665 11.6661 3.8877 3.8877 2.6076 2.6076 1.6010 1.6010 1.4163 1.4163 1.0627 0.8822 0.8822 0.6833 0.6833 0.8245 0.7530 0.7530 0.6336 0.5861 0.5861 0.3873 0.3873 0.4764 0.3915 0.3654 0.1373 0.3397 0.3075 0.3005 0.1989 0.2060 0.2113 0.2766 0.2670 0.2580 0.2506 0.2425 0.2408 0.1711 0.1665 0.1651 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62276298 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408066.11505713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45189944 PAW double counting = 62026.40234204 -60406.06262929 entropy T*S EENTRO = 0.00002975 eigenvalues EBANDS = -2539.51853356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14118773 eV energy without entropy = -416.14121748 energy(sigma->0) = -416.14119765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) :-0.1672471E-01 (-0.2225461E-04) number of electron 674.0000007 magnetization -0.0454573 augmentation part 200.2450976 magnetization -0.0268353 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.116132 electrons x Angstroem Tr[quadrupol] -14273.354136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -6.798000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46540E-02 rms(broyden)= 0.46538E-02 rms(prec ) = 0.54698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6123 24.3754 11.9382 4.0073 4.0073 2.9894 2.5771 1.6085 1.6085 1.4880 1.4880 1.0038 0.8878 0.8878 0.6833 0.6833 0.8136 0.8136 0.7680 0.7680 0.5678 0.5678 0.5453 0.3873 0.3873 0.4795 0.3792 0.3587 0.1373 0.3195 0.3065 0.3005 0.1989 0.2060 0.2113 0.2733 0.2593 0.2593 0.2505 0.2426 0.2407 0.1711 0.1665 0.1651 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85398816 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408066.23955297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44087270 PAW double counting = 62025.80260715 -60405.44839702 entropy T*S EENTRO = 0.00006640 eigenvalues EBANDS = -2540.64549490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15791244 eV energy without entropy = -416.15797885 energy(sigma->0) = -416.15793458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9044 total energy-change (2. order) :-0.5701941E-02 (-0.7969489E-05) number of electron 674.0000007 magnetization -0.0211864 augmentation part 200.2445833 magnetization -0.0068301 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.119482 electrons x Angstroem Tr[quadrupol] -14273.431985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -5.924624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44785E-02 rms(broyden)= 0.44784E-02 rms(prec ) = 0.55825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6229 24.3818 12.0688 4.0102 2.6963 2.6963 1.8331 1.8331 1.3597 1.3597 0.9845 0.9845 0.8280 0.6938 0.6938 0.5937 0.5937 0.6289 0.5667 0.5152 0.4487 0.4487 0.1045 0.3938 0.3525 0.3525 0.1728 0.1661 0.1644 0.1651 0.1988 0.2042 0.3122 0.3024 0.2892 0.2722 0.2410 0.2439 0.2489 0.2549 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72734115 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408067.03956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43752869 PAW double counting = 62025.49664249 -60405.13685568 entropy T*S EENTRO = 0.00006821 eigenvalues EBANDS = -2540.72677691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16361438 eV energy without entropy = -416.16368259 energy(sigma->0) = -416.16363712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8517 total energy-change (2. order) :-0.2020140E-02 (-0.4898533E-05) number of electron 674.0000007 magnetization -0.0094302 augmentation part 200.2436056 magnetization -0.0015625 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.124112 electrons x Angstroem Tr[quadrupol] -14273.525229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -5.413576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21197E-02 rms(broyden)= 0.21193E-02 rms(prec ) = 0.24984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6200 24.3211 12.2034 4.5161 2.6586 2.6586 1.8521 1.8521 1.3825 1.3825 0.9979 0.9979 1.0556 0.7189 0.7189 0.6641 0.5618 0.5618 0.6185 0.5853 0.4970 0.4970 0.4647 0.1041 0.3824 0.3616 0.3315 0.1727 0.1660 0.1642 0.1651 0.1988 0.2039 0.3099 0.3007 0.2815 0.2706 0.2590 0.2492 0.2410 0.2435 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23835655 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408068.62204798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43871386 PAW double counting = 62025.00156170 -60404.63675001 entropy T*S EENTRO = 0.00007396 eigenvalues EBANDS = -2539.66354065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16563453 eV energy without entropy = -416.16570849 energy(sigma->0) = -416.16565918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7645 total energy-change (2. order) :-0.1351659E-02 (-0.2654849E-05) number of electron 674.0000007 magnetization -0.0029127 augmentation part 200.2437636 magnetization 0.0013406 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.126254 electrons x Angstroem Tr[quadrupol] -14273.569749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -5.130322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12361E-02 rms(broyden)= 0.12357E-02 rms(prec ) = 0.13948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6145 24.2997 12.2561 4.9612 2.6613 2.6613 1.8840 1.8840 1.6785 1.2560 1.2560 0.9911 0.9911 0.8002 0.7003 0.7003 0.5681 0.5681 0.6271 0.5724 0.4900 0.4900 0.4824 0.1044 0.4101 0.3733 0.3540 0.3261 0.1727 0.1642 0.1661 0.1652 0.1988 0.2039 0.3066 0.3013 0.2774 0.2691 0.2590 0.2493 0.2408 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52159446 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408069.28970523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43834727 PAW double counting = 62024.74533581 -60404.37907924 entropy T*S EENTRO = 0.00009179 eigenvalues EBANDS = -2539.28156907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16698618 eV energy without entropy = -416.16707797 energy(sigma->0) = -416.16701678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6930 total energy-change (2. order) :-0.5525926E-03 (-0.1257535E-05) number of electron 674.0000007 magnetization -0.0004740 augmentation part 200.2438069 magnetization 0.0017354 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.127938 electrons x Angstroem Tr[quadrupol] -14273.587928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction -5.198734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10581E-02 rms(broyden)= 0.10577E-02 rms(prec ) = 0.14103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6083 24.2938 12.2888 5.2531 2.6946 2.6946 1.8867 1.8867 1.9245 1.2629 1.2629 0.9913 0.9913 0.9178 0.7053 0.7053 0.5780 0.5780 0.6221 0.6000 0.6000 0.5588 0.4380 0.4380 0.1033 0.3883 0.3627 0.3524 0.1727 0.1642 0.1661 0.1652 0.1988 0.2038 0.3178 0.3071 0.2999 0.2760 0.2687 0.2592 0.2492 0.2409 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.45317073 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408069.77096023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43849993 PAW double counting = 62024.65355929 -60404.28739220 entropy T*S EENTRO = 0.00010638 eigenvalues EBANDS = -2538.73252071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16753878 eV energy without entropy = -416.16764516 energy(sigma->0) = -416.16757424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5771 total energy-change (2. order) :-0.2048621E-03 (-0.5140341E-06) number of electron 674.0000007 magnetization 0.0005935 augmentation part 200.2438014 magnetization 0.0019100 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.128683 electrons x Angstroem Tr[quadrupol] -14273.597561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -5.229028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91698E-03 rms(broyden)= 0.91669E-03 rms(prec ) = 0.11964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5981 24.2924 12.3143 5.3939 2.7240 2.7240 2.1087 1.8720 1.8720 1.2858 1.2858 1.1227 0.9931 0.9931 0.6729 0.6729 0.6410 0.6410 0.6348 0.6348 0.6344 0.5585 0.4308 0.4308 0.1040 0.4376 0.3847 0.3632 0.1728 0.1661 0.1642 0.1652 0.1987 0.2034 0.3335 0.3119 0.3005 0.3002 0.2750 0.2682 0.2592 0.2492 0.2409 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42287072 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.02955044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43857287 PAW double counting = 62024.68990947 -60404.32453355 entropy T*S EENTRO = 0.00010622 eigenvalues EBANDS = -2538.44311696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16774364 eV energy without entropy = -416.16784985 energy(sigma->0) = -416.16777904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4843 total energy-change (2. order) :-0.1735512E-03 (-0.3606170E-06) number of electron 674.0000007 magnetization -0.0002578 augmentation part 200.2437674 magnetization 0.0006121 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.129482 electrons x Angstroem Tr[quadrupol] -14273.587073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -5.647825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59894E-03 rms(broyden)= 0.59852E-03 rms(prec ) = 0.76774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 20.4055 11.3917 4.0704 2.2892 2.2892 2.2398 1.3189 1.3189 1.4049 1.1890 1.1890 0.6932 0.6932 0.7483 0.7483 0.6193 0.6193 0.5814 0.4269 0.4269 0.1178 0.3900 0.1750 0.1657 0.1650 0.1650 0.3600 0.3460 0.3410 0.1995 0.2102 0.3067 0.3067 0.2915 0.2759 0.2676 0.2499 0.2499 0.2430 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00406769 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.24377684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43848311 PAW double counting = 62024.74474087 -60404.38020781 entropy T*S EENTRO = 0.00010581 eigenvalues EBANDS = -2537.80932804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16791719 eV energy without entropy = -416.16802300 energy(sigma->0) = -416.16795246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4964 total energy-change (2. order) :-0.7461239E-04 (-0.2495994E-06) number of electron 674.0000007 magnetization 0.0007844 augmentation part 200.2437292 magnetization 0.0017728 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.131163 electrons x Angstroem Tr[quadrupol] -14273.460639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -8.460516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93126E-03 rms(broyden)= 0.93098E-03 rms(prec ) = 0.13554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 20.5050 11.4236 4.1883 2.3794 2.3099 2.3099 1.5551 1.2856 1.2856 1.1877 1.1877 0.7804 0.7804 0.6953 0.6953 0.6250 0.6250 0.5861 0.4657 0.4657 0.1104 0.4179 0.3846 0.3477 0.3477 0.3395 0.1737 0.1661 0.1649 0.1649 0.2099 0.1984 0.3038 0.3038 0.2815 0.2704 0.2653 0.2490 0.2490 0.2430 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19136348 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.46224026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43840238 PAW double counting = 62024.73045169 -60404.36633533 entropy T*S EENTRO = 0.00010103 eigenvalues EBANDS = -2534.77773281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16799180 eV energy without entropy = -416.16809283 energy(sigma->0) = -416.16802548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4293 total energy-change (2. order) :-0.5940816E-04 (-0.2102745E-06) number of electron 674.0000007 magnetization 0.0009885 augmentation part 200.2437485 magnetization 0.0016659 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.131231 electrons x Angstroem Tr[quadrupol] -14273.505281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction -7.681846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25407E-03 rms(broyden)= 0.25300E-03 rms(prec ) = 0.30719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 20.7282 11.4949 4.1696 2.5816 2.3196 2.3196 1.6765 1.2092 1.2092 1.2235 1.2235 0.9325 0.6898 0.6898 0.7373 0.6205 0.6205 0.6071 0.6071 0.5309 0.0811 0.4175 0.4175 0.3833 0.3641 0.3561 0.1648 0.1648 0.1661 0.1718 0.1964 0.2054 0.3322 0.3025 0.3025 0.2707 0.2651 0.2502 0.2454 0.2430 0.2408 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97003378 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.60586923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43846590 PAW double counting = 62024.72969404 -60404.36564936 entropy T*S EENTRO = 0.00010168 eigenvalues EBANDS = -2535.41282605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16805121 eV energy without entropy = -416.16815289 energy(sigma->0) = -416.16808510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4299 total energy-change (2. order) :-0.2975403E-04 (-0.1463582E-06) number of electron 674.0000007 magnetization 0.0004543 augmentation part 200.2437796 magnetization 0.0009942 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.131803 electrons x Angstroem Tr[quadrupol] -14273.490910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -8.108539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18574E-03 rms(broyden)= 0.18440E-03 rms(prec ) = 0.22364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 20.9288 11.5391 4.1045 2.9473 2.2764 2.2764 1.8284 1.3010 1.3010 1.1820 1.1820 1.0783 0.7818 0.7818 0.6980 0.6980 0.6313 0.6313 0.6014 0.5916 0.0788 0.4385 0.4385 0.3911 0.3518 0.3480 0.3480 0.1718 0.1648 0.1648 0.1661 0.1962 0.2061 0.3308 0.3014 0.3014 0.2802 0.2704 0.2648 0.2502 0.2455 0.2430 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.54333614 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.74748453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43848391 PAW double counting = 62024.68575351 -60404.32152726 entropy T*S EENTRO = 0.00010019 eigenvalues EBANDS = -2534.84474096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16808096 eV energy without entropy = -416.16818116 energy(sigma->0) = -416.16811436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4990 total energy-change (2. order) :-0.6184469E-04 (-0.1597633E-06) number of electron 674.0000007 magnetization 0.0004768 augmentation part 200.2438367 magnetization 0.0010387 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.131118 electrons x Angstroem Tr[quadrupol] -14273.734119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -3.371937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90577E-03 rms(broyden)= 0.90544E-03 rms(prec ) = 0.13368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 21.0742 11.5441 4.0981 3.0267 2.2180 2.2180 1.8551 1.3594 1.3594 1.1407 1.1407 1.0784 0.7510 0.7510 0.8316 0.8316 0.0365 0.6613 0.6182 0.6182 0.5996 0.4844 0.4844 0.4056 0.3767 0.3678 0.1711 0.1644 0.1647 0.1664 0.1963 0.2061 0.3371 0.3371 0.3248 0.3016 0.3016 0.2777 0.2695 0.2634 0.2504 0.2455 0.2431 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27994305 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.88370660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43844920 PAW double counting = 62024.65030984 -60404.28585788 entropy T*S EENTRO = 0.00010050 eigenvalues EBANDS = -2539.44537895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16814281 eV energy without entropy = -416.16824331 energy(sigma->0) = -416.16817631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2596 total energy-change (2. order) :-0.1355105E-04 (-0.8137049E-08) number of electron 674.0000007 magnetization 0.0000837 augmentation part 200.2438293 magnetization 0.0006152 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.130866 electrons x Angstroem Tr[quadrupol] -14273.853386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction -1.022720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69816E-03 rms(broyden)= 0.69781E-03 rms(prec ) = 0.10432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 12.7252 11.0513 3.5468 2.7730 2.0961 1.9807 1.6314 1.0913 1.0913 1.1639 1.1639 0.9026 0.8573 0.6983 0.6983 0.6706 0.6001 0.6001 0.0274 0.5081 0.4616 0.4063 0.3832 0.3832 0.1711 0.1645 0.1648 0.1663 0.2051 0.3402 0.3263 0.3263 0.3022 0.2830 0.2760 0.2673 0.2615 0.2451 0.2433 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62916259 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.88288926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43841986 PAW double counting = 62024.64946393 -60404.28498113 entropy T*S EENTRO = 0.00010005 eigenvalues EBANDS = -2541.79543043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16815636 eV energy without entropy = -416.16825641 energy(sigma->0) = -416.16818971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2595 total energy-change (2. order) :-0.3659154E-04 (-0.9430978E-08) number of electron 674.0000007 magnetization 0.0000027 augmentation part 200.2437954 magnetization 0.0005911 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.131088 electrons x Angstroem Tr[quadrupol] -14273.911906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction 0.148894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17445E-03 rms(broyden)= 0.17288E-03 rms(prec ) = 0.20476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 12.7236 11.0494 3.5436 2.8749 2.0585 2.0297 1.7413 1.5161 1.0796 1.0796 1.1240 0.9230 0.9230 0.7221 0.7221 0.0093 0.6943 0.6327 0.6327 0.5425 0.5425 0.4106 0.3837 0.3837 0.3859 0.1710 0.1663 0.1645 0.1648 0.2051 0.3381 0.3199 0.3112 0.2943 0.2826 0.2759 0.2672 0.2563 0.2399 0.2451 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80077437 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.85009074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43833948 PAW double counting = 62024.64059628 -60404.27594864 entropy T*S EENTRO = 0.00010084 eigenvalues EBANDS = -2542.99996257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16819295 eV energy without entropy = -416.16829379 energy(sigma->0) = -416.16822656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4024 total energy-change (2. order) :-0.4743164E-04 (-0.8054358E-07) number of electron 674.0000007 magnetization -0.0000701 augmentation part 200.2437087 magnetization 0.0004550 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.132486 electrons x Angstroem Tr[quadrupol] -14273.938561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction 0.545770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11657E-02 rms(broyden)= 0.11655E-02 rms(prec ) = 0.17029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 12.7562 11.0616 3.7026 3.4052 2.0749 2.0536 2.0536 1.6122 1.0840 1.0840 1.1024 0.9079 0.8961 0.8961 0.0072 0.7552 0.6746 0.6746 0.5983 0.5983 0.5335 0.4588 0.4133 0.3854 0.3854 0.1710 0.1646 0.1648 0.1663 0.2049 0.3390 0.3274 0.3210 0.3007 0.2831 0.2831 0.2777 0.2671 0.2583 0.2398 0.2449 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19763994 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408070.94899404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43838890 PAW double counting = 62024.61281935 -60404.24790017 entropy T*S EENTRO = 0.00010067 eigenvalues EBANDS = -2543.29829306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16824038 eV energy without entropy = -416.16834105 energy(sigma->0) = -416.16827394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3290 total energy-change (2. order) :-0.3447345E-04 (-0.3743915E-07) number of electron 674.0000007 magnetization 0.0001173 augmentation part 200.2437063 magnetization 0.0005801 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.133266 electrons x Angstroem Tr[quadrupol] -14273.923708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction 0.151368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11343E-02 rms(broyden)= 0.11341E-02 rms(prec ) = 0.16645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 12.8526 11.0716 4.0898 3.4217 2.1356 2.1356 2.0357 1.6157 1.0928 1.0928 1.1086 0.9217 0.9217 0.9155 0.0059 0.7767 0.6890 0.6890 0.6123 0.6123 0.5984 0.5392 0.4190 0.3953 0.3847 0.3785 0.1710 0.1645 0.1648 0.1663 0.2049 0.3386 0.3154 0.3154 0.2982 0.2902 0.2803 0.2758 0.2664 0.2580 0.2391 0.2449 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80323125 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408071.02986685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43844700 PAW double counting = 62024.59847122 -60404.23344251 entropy T*S EENTRO = 0.00010038 eigenvalues EBANDS = -2542.82321338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16827486 eV energy without entropy = -416.16837524 energy(sigma->0) = -416.16830832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2489 total energy-change (2. order) :-0.1505590E-04 (-0.8110132E-08) number of electron 674.0000007 magnetization -0.0006535 augmentation part 200.2437235 magnetization -0.0002586 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.133397 electrons x Angstroem Tr[quadrupol] -14273.885304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -0.644498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72111E-03 rms(broyden)= 0.72076E-03 rms(prec ) = 0.10543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 13.0818 10.9658 4.4665 3.6983 2.3004 2.3004 2.0252 1.6234 1.0813 1.0813 1.1493 0.9838 0.9406 0.9406 0.7135 0.7135 0.6841 0.6841 0.0084 0.5895 0.5895 0.5950 0.4719 0.4040 0.3853 0.3753 0.3753 0.1711 0.1663 0.1647 0.1647 0.1982 0.3364 0.3186 0.3047 0.2290 0.2887 0.2837 0.2738 0.2684 0.2554 0.2490 0.2442 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00736477 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408071.06180210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43849934 PAW double counting = 62024.59857329 -60404.23354251 entropy T*S EENTRO = 0.00010124 eigenvalues EBANDS = -2541.99548198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16828991 eV energy without entropy = -416.16839116 energy(sigma->0) = -416.16832366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2819 total energy-change (2. order) :-0.3635306E-04 (-0.1931344E-07) number of electron 674.0000007 magnetization 0.0003684 augmentation part 200.2437401 magnetization 0.0008754 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.133814 electrons x Angstroem Tr[quadrupol] -14273.867478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -1.045761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54762E-03 rms(broyden)= 0.54717E-03 rms(prec ) = 0.79973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1027 11.2689 4.6068 3.6209 2.3228 2.3228 2.1016 1.9743 1.4410 1.2250 0.9409 0.8991 0.8991 0.7460 0.7460 0.0097 0.6929 0.6626 0.6255 0.6255 0.5631 0.5014 0.4434 0.1710 0.1648 0.1646 0.3916 0.3636 0.3636 0.3369 0.2199 0.3168 0.3067 0.2326 0.2433 0.2527 0.2527 0.2795 0.2727 0.2727 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60609871 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408071.09350219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43848997 PAW double counting = 62024.59244847 -60404.22748418 entropy T*S EENTRO = 0.00010081 eigenvalues EBANDS = -2541.56247589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16832627 eV energy without entropy = -416.16842708 energy(sigma->0) = -416.16835987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2406 total energy-change (2. order) :-0.8612951E-05 (-0.7861605E-08) number of electron 674.0000007 magnetization 0.0003684 augmentation part 200.2437401 magnetization 0.0008754 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.133985 electrons x Angstroem Tr[quadrupol] -14273.848732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -1.446854 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20500388 Ewald energy TEWEN = 358165.12736472 -Hartree energ DENC = -408071.12484715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43858498 PAW double counting = 62024.60745866 -60404.24261509 entropy T*S EENTRO = 0.00010041 eigenvalues EBANDS = -2541.13001861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16833488 eV energy without entropy = -416.16843528 energy(sigma->0) = -416.16836835 -------------------------------------------------------------------------------------------------------- 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 -73.8777 2 -73.8747 3 -73.8754 4 -73.8726 5 -73.8634 6 -73.8541 7 -73.8621 8 -73.8719 9 -73.8771 10 -73.8727 11 -73.8790 12 -73.8590 13 -73.8772 14 -73.8753 15 -73.8788 16 -73.8733 17 -74.3873 18 -74.3936 19 -74.3742 20 -74.3575 21 -74.3816 22 -74.3759 23 -74.3729 24 -74.3897 25 -74.3558 26 -74.3722 27 -74.3608 28 -74.3734 29 -74.3980 30 -74.3847 31 -74.3760 32 -74.3621 33 -74.3511 34 -74.3318 35 -74.3568 36 -74.3621 37 -74.3607 38 -74.3563 39 -74.3602 40 -74.3601 41 -74.3402 42 -74.3481 43 -74.3376 44 -74.3391 45 -74.3368 46 -74.3597 47 -74.3904 48 -74.3530 49 -73.8087 50 -73.8458 51 -73.7989 52 -73.8665 53 -74.1690 54 -73.8312 55 -73.8312 56 -73.8568 57 -73.8608 58 -73.8472 59 -73.8462 60 -73.8722 61 -73.8626 62 -73.8263 63 -73.8288 64 -73.8652 65 -39.1434 66 -40.5290 67 -39.2285 68 -40.3901 69 -76.4477 70 -76.6520 71 -77.2295 72 -75.6149 73 -95.3029 E-fermi : -0.1889 XC(G=0): -5.0931 alpha+bet : -5.3859 Fermi energy: -0.1888922426 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1587 1.00000 2 -21.4279 1.00000 3 -21.0941 1.00000 4 -19.9320 1.00000 5 -12.9556 1.00000 6 -9.9533 1.00000 7 -9.8114 1.00000 8 -9.5367 1.00000 9 -8.4586 1.00000 10 -7.9774 1.00000 11 -7.9758 1.00000 12 -7.9742 1.00000 13 -7.9702 1.00000 14 -7.9637 1.00000 15 -7.9625 1.00000 16 -7.4935 1.00000 17 -7.3204 1.00000 18 -7.2659 1.00000 19 -7.2299 1.00000 20 -7.0451 1.00000 21 -7.0389 1.00000 22 -7.0363 1.00000 23 -6.9260 1.00000 24 -6.8962 1.00000 25 -6.8954 1.00000 26 -6.8933 1.00000 27 -6.8888 1.00000 28 -6.8873 1.00000 29 -6.8855 1.00000 30 -6.8841 1.00000 31 -6.8763 1.00000 32 -6.4441 1.00000 33 -6.4335 1.00000 34 -6.4331 1.00000 35 -6.2456 1.00000 36 -6.1427 1.00000 37 -6.1417 1.00000 38 -6.1374 1.00000 39 -6.1294 1.00000 40 -6.1283 1.00000 41 -6.1257 1.00000 42 -6.1253 1.00000 43 -6.1249 1.00000 44 -6.1228 1.00000 45 -6.1220 1.00000 46 -6.1204 1.00000 47 -6.1172 1.00000 48 -6.1160 1.00000 49 -6.1135 1.00000 50 -6.0662 1.00000 51 -6.0359 1.00000 52 -6.0331 1.00000 53 -6.0129 1.00000 54 -5.9796 1.00000 55 -5.9750 1.00000 56 -5.9700 1.00000 57 -5.9653 1.00000 58 -5.9638 1.00000 59 -5.9417 1.00000 60 -5.7775 1.00000 61 -5.7747 1.00000 62 -5.7714 1.00000 63 -5.7636 1.00000 64 -5.7602 1.00000 65 -5.7176 1.00000 66 -5.6501 1.00000 67 -5.6461 1.00000 68 -5.6441 1.00000 69 -5.6420 1.00000 70 -5.6387 1.00000 71 -5.6307 1.00000 72 -5.4231 1.00000 73 -5.3167 1.00000 74 -5.2979 1.00000 75 -5.2964 1.00000 76 -5.2957 1.00000 77 -5.2927 1.00000 78 -5.2859 1.00000 79 -5.2195 1.00000 80 -5.2106 1.00000 81 -5.1972 1.00000 82 -5.1602 1.00000 83 -5.1462 1.00000 84 -5.1441 1.00000 85 -5.1415 1.00000 86 -5.1393 1.00000 87 -5.1361 1.00000 88 -5.1052 1.00000 89 -5.1038 1.00000 90 -5.0971 1.00000 91 -5.0941 1.00000 92 -5.0919 1.00000 93 -5.0883 1.00000 94 -5.0276 1.00000 95 -4.7585 1.00000 96 -4.7014 1.00000 97 -4.6968 1.00000 98 -4.6949 1.00000 99 -4.6906 1.00000 100 -4.6872 1.00000 101 -4.6463 1.00000 102 -4.6359 1.00000 103 -4.6321 1.00000 104 -4.6311 1.00000 105 -4.6293 1.00000 106 -4.6281 1.00000 107 -4.6257 1.00000 108 -4.6244 1.00000 109 -4.6232 1.00000 110 -4.6220 1.00000 111 -4.6213 1.00000 112 -4.6116 1.00000 113 -4.5466 1.00000 114 -4.4848 1.00000 115 -4.4845 1.00000 116 -4.4814 1.00000 117 -4.4791 1.00000 118 -4.4786 1.00000 119 -4.3213 1.00000 120 -4.2181 1.00000 121 -4.2091 1.00000 122 -4.2013 1.00000 123 -4.1944 1.00000 124 -4.1916 1.00000 125 -4.1905 1.00000 126 -4.1880 1.00000 127 -4.1814 1.00000 128 -4.1603 1.00000 129 -4.1021 1.00000 130 -4.1005 1.00000 131 -4.0881 1.00000 132 -4.0534 1.00000 133 -4.0431 1.00000 134 -4.0347 1.00000 135 -4.0326 1.00000 136 -4.0290 1.00000 137 -4.0277 1.00000 138 -4.0048 1.00000 139 -3.8965 1.00000 140 -3.8866 1.00000 141 -3.8840 1.00000 142 -3.8827 1.00000 143 -3.8790 1.00000 144 -3.8731 1.00000 145 -3.8690 1.00000 146 -3.8663 1.00000 147 -3.8320 1.00000 148 -3.7792 1.00000 149 -3.7554 1.00000 150 -3.7530 1.00000 151 -3.6617 1.00000 152 -3.6576 1.00000 153 -3.6568 1.00000 154 -3.6534 1.00000 155 -3.6467 1.00000 156 -3.6267 1.00000 157 -3.5717 1.00000 158 -3.5647 1.00000 159 -3.5615 1.00000 160 -3.4158 1.00000 161 -3.4107 1.00000 162 -3.4052 1.00000 163 -3.4043 1.00000 164 -3.3978 1.00000 165 -3.3914 1.00000 166 -3.3625 1.00000 167 -3.3133 1.00000 168 -3.3120 1.00000 169 -3.3052 1.00000 170 -3.2980 1.00000 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overwrite the defaults for pbe. 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-.154E+02 0.314E-04 -.465E-04 0.280E-02 ----------------------------------------------------------------------------------------------- -.240E+02 -.160E+01 0.111E+02 -.142E-12 -.284E-12 -.105E-10 0.240E+02 0.160E+01 -.104E+02 0.284E-03 -.437E-03 -.702E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95416 6.34298 0.07647 -0.000200 0.002679 -0.212954 9.56834 8.74350 0.07647 0.003792 0.013382 -0.213849 8.18260 6.34297 0.07692 0.012765 0.006021 -0.180259 6.79670 8.74359 0.07689 0.010577 0.016531 -0.180602 12.33981 3.94245 0.07642 -0.011723 -0.002781 -0.214521 10.95422 1.54241 0.07628 0.003201 0.018948 -0.224964 9.56857 3.94251 0.07650 0.019940 -0.000820 -0.210545 2.63885 1.54220 0.07627 -0.005725 0.004852 -0.227580 15.11171 8.74355 0.07685 -0.000820 0.015937 -0.183451 13.72567 6.34295 0.07684 -0.011895 0.003834 -0.186968 12.33988 8.74335 0.07682 -0.007203 0.003787 -0.188242 5.41075 6.34305 0.07652 0.005840 0.008335 -0.204005 8.18256 1.54219 0.07645 0.011143 0.005806 -0.211908 6.79677 3.94249 0.07693 0.012598 -0.002103 -0.178171 5.41060 1.54214 0.07686 -0.004078 0.000731 -0.184577 4.02465 3.94239 0.07685 -0.009004 -0.008747 -0.185853 12.33997 7.14305 2.34614 -0.001346 0.000932 0.164797 10.95413 4.74242 2.34607 -0.000596 -0.013326 0.165259 9.56819 7.14348 2.34587 -0.007689 0.031702 0.146120 13.72673 4.74287 2.34634 0.049990 0.009464 0.167892 10.95403 9.54327 2.34633 -0.007502 -0.009067 0.177985 4.02542 2.34245 2.34641 0.035162 0.008245 0.181537 8.18259 9.54330 2.34561 0.014181 -0.005079 0.132246 12.34014 2.34215 2.34567 0.015207 -0.013140 0.134286 8.18132 4.74297 2.34718 -0.063634 0.021965 0.226277 6.79578 7.14205 2.34749 -0.046117 -0.058661 0.256086 5.41053 4.74299 2.34782 -0.008371 0.014740 0.266043 15.11225 7.14211 2.34720 0.033777 -0.052793 0.232728 9.56805 2.34233 2.34625 -0.011582 0.002138 0.174997 13.72559 9.54307 2.34612 -0.017119 -0.023826 0.164533 6.79602 2.34241 2.34653 -0.035561 0.007831 0.186449 16.49761 9.54226 2.34680 0.003584 -0.072548 0.208933 5.41516 3.13772 4.61441 -0.017035 -0.003622 -0.005688 4.02905 5.53774 4.61713 -0.065378 -0.028731 -0.099574 2.63793 3.13573 4.59768 -0.014140 0.006131 0.013854 12.33643 5.53095 4.59658 -0.000326 -0.004843 0.030171 6.79724 0.73650 4.60083 0.012254 0.009375 0.032033 10.95077 7.93381 4.60089 -0.001924 -0.008463 0.030925 4.02171 0.73545 4.59910 -0.001240 0.001341 0.028089 13.72242 7.93749 4.59968 0.009588 0.007718 0.042909 9.56539 5.53236 4.60028 0.004521 -0.023772 0.058400 8.17986 3.14061 4.60535 0.025144 -0.006136 0.031789 6.79001 5.53706 4.62437 -0.006880 0.029284 0.036338 10.95126 3.13237 4.60188 -0.004957 0.021318 0.066067 8.17978 7.93553 4.59986 0.010612 0.017857 0.040924 1.24785 0.73502 4.59735 0.001086 0.009091 0.034272 5.40913 7.92794 4.61584 0.019140 -0.103257 0.188626 9.56878 0.73878 4.59585 -0.006312 0.002183 0.033411 6.80938 3.91062 6.92467 -0.027694 -0.041311 -0.091161 5.40565 1.51415 6.90253 0.010222 0.062757 -0.001609 4.00779 3.90882 6.89879 -0.001554 -0.099113 -0.180287 8.18009 1.51984 6.90711 -0.013032 0.070724 0.096889 5.39821 6.33600 6.93714 -0.082591 -0.271794 0.187304 15.09648 8.74517 6.89483 0.013070 -0.005900 0.009457 13.69687 6.33206 6.89041 -0.014027 -0.008584 -0.067952 12.33037 8.72882 6.90496 0.005745 0.008122 -0.025288 2.63297 1.52068 6.90208 0.020856 0.035017 -0.005490 12.33116 3.92286 6.90301 0.015969 -0.001055 -0.005256 10.95277 1.52564 6.90865 -0.001169 0.007631 -0.032019 9.57477 3.92287 6.92018 -0.134115 -0.062282 0.262399 9.56547 8.72563 6.90538 -0.004610 -0.004881 -0.023841 8.20357 6.33140 6.91048 -0.071910 -0.008812 -0.077021 6.80493 8.73849 6.90171 -0.014544 -0.008241 0.016408 10.95057 6.32569 6.90833 -0.008585 -0.003569 -0.027909 8.80519 3.23127 9.14509 0.604821 0.365761 2.387191 8.37520 5.62978 9.08094 -0.082813 -0.475874 -1.939064 5.70760 5.18478 9.43167 0.239218 -0.600859 0.158160 5.52431 6.68629 9.43270 -0.123851 0.538748 0.324211 8.31259 5.53747 10.03273 2.253550 3.898431 3.071341 5.04706 5.88696 9.15346 -0.691779 1.537058 -0.996508 8.93677 3.37265 10.28932 0.044701 -3.060380 -2.960108 6.51796 4.31377 10.08721 0.250628 -3.683746 1.905164 7.84428 4.30369 10.83711 -2.132250 1.951709 -2.345273 ----------------------------------------------------------------------------------- total drift: -0.000012 -0.000368 0.001732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0760400583 eV energy without entropy= -454.0761404636 energy(sigma->0) = -454.07607353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.217 7.204 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.204 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.205 7.798 6 0.377 0.216 7.206 7.799 7 0.376 0.217 7.205 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.203 7.797 10 0.376 0.217 7.204 7.797 11 0.377 0.217 7.203 7.797 12 0.377 0.217 7.204 7.798 13 0.376 0.217 7.204 7.797 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.203 7.797 16 0.376 0.217 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.197 7.841 19 0.367 0.276 7.199 7.843 20 0.366 0.276 7.201 7.843 21 0.367 0.276 7.199 7.842 22 0.367 0.276 7.199 7.841 23 0.367 0.276 7.200 7.843 24 0.367 0.277 7.197 7.841 25 0.366 0.275 7.201 7.842 26 0.366 0.275 7.198 7.840 27 0.366 0.275 7.199 7.839 28 0.366 0.276 7.198 7.840 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.198 7.842 31 0.367 0.276 7.199 7.841 32 0.366 0.276 7.201 7.843 33 0.365 0.272 7.197 7.833 34 0.365 0.272 7.199 7.836 35 0.365 0.273 7.198 7.836 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.365 0.272 7.201 7.838 42 0.365 0.272 7.198 7.835 43 0.365 0.272 7.197 7.833 44 0.366 0.272 7.201 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.190 7.831 48 0.366 0.273 7.199 7.838 49 0.367 0.210 7.217 7.794 50 0.375 0.214 7.203 7.792 51 0.371 0.208 7.217 7.797 52 0.376 0.218 7.202 7.796 53 0.358 0.237 7.167 7.762 54 0.375 0.214 7.208 7.797 55 0.373 0.211 7.211 7.796 56 0.376 0.215 7.201 7.793 57 0.376 0.216 7.201 7.792 58 0.376 0.215 7.202 7.793 59 0.375 0.215 7.202 7.792 60 0.379 0.223 7.204 7.806 61 0.376 0.216 7.200 7.793 62 0.381 0.220 7.217 7.818 63 0.375 0.214 7.207 7.796 64 0.376 0.216 7.201 7.793 65 0.926 0.421 0.204 1.552 66 1.169 0.718 0.372 2.259 67 1.184 0.935 0.399 2.518 68 1.186 0.644 0.361 2.191 69 0.145 0.657 0.000 0.803 70 0.148 0.639 0.000 0.787 71 0.152 0.630 0.000 0.782 72 0.151 0.635 0.000 0.786 73 0.512 0.674 0.112 1.298 -------------------------------------------------- tot 29.29 21.66 462.32 513.27 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): 5390.400 User time (sec): 4299.410 System time (sec): 1090.990 Elapsed time (sec): 5392.361 Maximum memory used (kb): 214248. Average memory used (kb): N/A Minor page faults: 144565 Major page faults: 7 Voluntary context switches: 3475