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 2024.09.20 20:45:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.80 9 0.908 0.911 0.002- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.79 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 7 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78 41 2.78 3 2.79 1 2.80 2 2.80 20 0.992 0.494 0.080- 36 2.77 35 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 31 2.77 39 2.77 23 2.77 21 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 46 2.77 24 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 29 2.77 23 2.77 46 2.77 18 2.77 22 2.77 32 2.78 20 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 18 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.77 25 2.77 19 2.77 43 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 32 2.76 26 2.76 34 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 48 2.77 24 2.77 18 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.79 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 30 2.77 29 2.77 27 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.79 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.158- 31 2.76 37 2.77 27 2.77 43 2.77 22 2.77 51 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.82 35 0.074 0.326 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.82 37 0.575 0.077 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 22 2.77 33 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 41 2.78 45 2.78 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 29 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 45 2.77 24 2.77 44 2.77 39 2.77 47 2.78 57 2.80 59 2.81 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.62 67 2.77 49 2.79 51 2.79 55 2.79 62 2.80 43 2.80 47 2.80 54 2.81 63 2.81 34 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.82 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.81 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 64 2.77 52 2.77 44 2.82 42 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.80 53 2.80 41 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 46 2.81 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 1.01 60 2.53 66 0.458 0.587 0.312- 69 1.02 62 2.25 67 0.239 0.535 0.325- 70 1.02 68 1.59 72 1.60 53 2.77 68 0.138 0.699 0.328- 70 0.97 67 1.59 53 2.62 69 0.455 0.596 0.347- 66 1.02 70 0.149 0.617 0.313- 68 0.97 67 1.02 71 0.627 0.340 0.353- 65 1.01 72 0.370 0.428 0.355- 67 1.60 73 0.478 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658119190 0.660990040 0.001698230 0.408136440 0.911219350 0.001656270 0.408216120 0.661129150 0.002069540 0.158166150 0.911086240 0.002091120 0.908041870 0.410979960 0.001640270 0.908122750 0.161199550 0.001702320 0.658286140 0.411074070 0.001798370 0.158052330 0.161169270 0.001479410 0.908240500 0.911135340 0.002119440 0.908008050 0.661189810 0.001859770 0.658022730 0.911127110 0.001868050 0.158246130 0.661109430 0.002017440 0.658223110 0.161136290 0.001770090 0.408305440 0.411110370 0.002082430 0.408184170 0.161013270 0.001870610 0.158245160 0.410945800 0.001842390 0.741551020 0.744123230 0.080695060 0.741453470 0.493960690 0.080769620 0.491232580 0.744504240 0.080744050 0.991630640 0.494179590 0.080492370 0.491559470 0.994027960 0.080829970 0.241698040 0.244045010 0.080632420 0.241718890 0.994114760 0.080596560 0.991628960 0.243676910 0.080549670 0.490991600 0.494551700 0.081117710 0.241299490 0.743818870 0.081469890 0.241513820 0.494299450 0.081056300 0.992072480 0.743883620 0.081193000 0.741742510 0.243930310 0.080755040 0.741558600 0.993924360 0.080816280 0.491547440 0.244068500 0.080822370 0.992243880 0.992954510 0.081185880 0.325785920 0.326436080 0.158470170 0.074988920 0.576365530 0.158545470 0.074248130 0.326387060 0.157883680 0.824813180 0.576165450 0.158107090 0.575433190 0.077141450 0.158486340 0.575199530 0.826438460 0.158420360 0.324871720 0.076846980 0.158355500 0.824757590 0.827234410 0.158476040 0.575070030 0.576344640 0.158641430 0.575622690 0.327093940 0.158559170 0.324540800 0.576816450 0.159514070 0.824752020 0.326609230 0.158695230 0.325185810 0.826861410 0.158634830 0.074825840 0.076411230 0.158354540 0.076199810 0.824631230 0.160099220 0.825471140 0.076814520 0.158393010 0.411415540 0.406107460 0.237772830 0.409388460 0.158066180 0.237648700 0.158769880 0.405140480 0.236270680 0.658961840 0.158986100 0.238036740 0.158973950 0.656413150 0.238865280 0.906926870 0.910824930 0.237647820 0.905705210 0.659408760 0.236626030 0.657970080 0.909673530 0.237590000 0.158723820 0.158419800 0.237561360 0.908093190 0.408792310 0.237687660 0.908556190 0.159359960 0.237805110 0.659030930 0.408809530 0.238812250 0.408740070 0.908853680 0.237605870 0.410153400 0.658848550 0.238070390 0.159170610 0.909977160 0.237866480 0.658270910 0.658997620 0.237741430 0.624679970 0.334589440 0.317833050 0.458365590 0.587122240 0.311528430 0.238799360 0.535316830 0.325029730 0.138161440 0.699308010 0.327944670 0.454962460 0.595791420 0.346541760 0.148600800 0.616530550 0.312725090 0.627017750 0.339684730 0.352528430 0.370449180 0.428112070 0.354647000 0.478451140 0.456908120 0.372466470 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) 0.65811919 0.66099004 0.00169823 0.40813644 0.91121935 0.00165627 0.40821612 0.66112915 0.00206954 0.15816615 0.91108624 0.00209112 0.90804187 0.41097996 0.00164027 0.90812275 0.16119955 0.00170232 0.65828614 0.41107407 0.00179837 0.15805233 0.16116927 0.00147941 0.90824050 0.91113534 0.00211944 0.90800805 0.66118981 0.00185977 0.65802273 0.91112711 0.00186805 0.15824613 0.66110943 0.00201744 0.65822311 0.16113629 0.00177009 0.40830544 0.41111037 0.00208243 0.40818417 0.16101327 0.00187061 0.15824516 0.41094580 0.00184239 0.74155102 0.74412323 0.08069506 0.74145347 0.49396069 0.08076962 0.49123258 0.74450424 0.08074405 0.99163064 0.49417959 0.08049237 0.49155947 0.99402796 0.08082997 0.24169804 0.24404501 0.08063242 0.24171889 0.99411476 0.08059656 0.99162896 0.24367691 0.08054967 0.49099160 0.49455170 0.08111771 0.24129949 0.74381887 0.08146989 0.24151382 0.49429945 0.08105630 0.99207248 0.74388362 0.08119300 0.74174251 0.24393031 0.08075504 0.74155860 0.99392436 0.08081628 0.49154744 0.24406850 0.08082237 0.99224388 0.99295451 0.08118588 0.32578592 0.32643608 0.15847017 0.07498892 0.57636553 0.15854547 0.07424813 0.32638706 0.15788368 0.82481318 0.57616545 0.15810709 0.57543319 0.07714145 0.15848634 0.57519953 0.82643846 0.15842036 0.32487172 0.07684698 0.15835550 0.82475759 0.82723441 0.15847604 0.57507003 0.57634464 0.15864143 0.57562269 0.32709394 0.15855917 0.32454080 0.57681645 0.15951407 0.82475202 0.32660923 0.15869523 0.32518581 0.82686141 0.15863483 0.07482584 0.07641123 0.15835454 0.07619981 0.82463123 0.16009922 0.82547114 0.07681452 0.15839301 0.41141554 0.40610746 0.23777283 0.40938846 0.15806618 0.23764870 0.15876988 0.40514048 0.23627068 0.65896184 0.15898610 0.23803674 0.15897395 0.65641315 0.23886528 0.90692687 0.91082493 0.23764782 0.90570521 0.65940876 0.23662603 0.65797008 0.90967353 0.23759000 0.15872382 0.15841980 0.23756136 0.90809319 0.40879231 0.23768766 0.90855619 0.15935996 0.23780511 0.65903093 0.40880953 0.23881225 0.40874007 0.90885368 0.23760587 0.41015340 0.65884855 0.23807039 0.15917061 0.90997716 0.23786648 0.65827091 0.65899762 0.23774143 0.62467997 0.33458944 0.31783305 0.45836559 0.58712224 0.31152843 0.23879936 0.53531683 0.32502973 0.13816144 0.69930801 0.32794467 0.45496246 0.59579142 0.34654176 0.14860080 0.61653055 0.31272509 0.62701775 0.33968473 0.35252843 0.37044918 0.42811207 0.35464700 0.47845114 0.45690812 0.37246647 position of ions in cartesian coordinates (Angst): 10.96066490 6.34651963 0.04933768 9.57626488 8.74910535 0.04811864 8.19078611 6.34785530 0.06012513 6.80413180 8.74782729 0.06075208 12.34561422 3.94603886 0.04765380 10.96186605 1.54776327 0.04945650 9.57711952 3.94694246 0.05224699 2.64574369 1.54747254 0.04298043 15.12040206 8.74829872 0.06157485 13.73226471 6.34843773 0.05403081 12.34621746 8.74821970 0.05427136 5.41928492 6.34766596 0.05861150 8.19090346 1.54715588 0.05142539 6.80581013 3.94729100 0.06049962 5.41806520 1.54597470 0.05434573 4.03250494 3.94571087 0.05352588 12.34650969 7.14472594 2.34438623 10.95866497 4.74278132 2.34655238 9.57336669 7.14838423 2.34580951 13.73356729 4.74488310 2.33849760 10.96021281 9.54419519 2.34830569 4.03253258 2.34320694 2.34256639 8.19073687 9.54502861 2.34152457 12.34489992 2.33967261 2.34016230 8.18509591 4.74845593 2.35666523 6.79858462 7.14180362 2.36689691 5.41776278 4.74603394 2.35488113 15.12268739 7.14242532 2.35885259 9.57583896 2.34210564 2.34612880 13.73135346 9.54320047 2.34790797 6.80271770 2.34343248 2.34808489 16.50529936 9.53388842 2.35864574 5.42153702 3.13428776 4.60394087 4.02644724 5.53399436 4.60612852 2.63249137 3.13381709 4.58690192 12.33856347 5.53207328 4.59339252 6.80739896 0.74067641 4.60441065 10.95849787 7.93507858 4.60249377 4.02781703 0.73784904 4.60060943 13.72973503 7.94272093 4.60411141 9.57067988 5.53379378 4.60891639 8.19509871 3.14060422 4.60652653 6.79570322 5.53832388 4.63426868 10.95448331 3.13595026 4.61047941 8.18896577 7.93913955 4.60872464 1.25316821 0.73366517 4.60058154 5.41612041 7.91772640 4.65126870 9.57773197 0.73753738 4.60169919 6.81255812 3.89925538 6.90787452 5.41507999 1.51767811 6.90426825 4.00614096 3.88997088 6.86423344 8.18717422 1.52651075 6.91554174 5.40132060 6.30257446 6.93961283 15.10411724 8.74531831 6.90424268 13.69686019 6.33133691 6.87455721 12.33757588 8.73426310 6.90256287 2.63794688 1.52107340 6.90173081 12.33405607 3.92503406 6.90540013 10.95647388 1.53010038 6.90881233 9.57282357 3.92519940 6.93807218 9.56984330 8.72639128 6.90302393 8.19962215 6.32595804 6.91651936 6.80912002 8.73717842 6.91059528 10.95130213 6.32738934 6.90696228 8.78054271 3.21257254 9.23381712 8.33653469 5.63727529 9.05065269 5.61504558 5.13986379 9.44289804 5.40835987 6.71443100 9.52758408 8.34686168 5.72051274 10.06787443 5.06522740 5.91964024 9.08541855 8.83470692 3.26149515 10.24180164 6.48034967 4.11053343 10.30335121 7.83738585 4.38701974 10.82104982 -------------------------------------------------------------------------------------------------------- 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 4539 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4233724E+04 (-0.2539465E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14247.543420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006207 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859041 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407288.11068481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45520509 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00260748 eigenvalues EBANDS = 2477.02895661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.72363132 eV energy without entropy = 4233.72623880 energy(sigma->0) = 4233.72450048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337753E+04 (-0.3934230E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14247.543420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006207 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859041 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407288.11068481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45520509 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00343051 eigenvalues EBANDS = -1860.72371629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.02986460 eV energy without entropy = -104.02643410 energy(sigma->0) = -104.02872110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227090E+03 (-0.3021437E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14247.543420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006207 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859041 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407288.11068481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45520509 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00982228 eigenvalues EBANDS = -2183.44593318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73882870 eV energy without entropy = -426.74865098 energy(sigma->0) = -426.74210279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8537826E+01 (-0.8430968E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14247.543420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006207 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859041 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407288.11068481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45520509 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01337173 eigenvalues EBANDS = -2191.98730823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27665430 eV energy without entropy = -435.29002603 energy(sigma->0) = -435.28111154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2941137E+00 (-0.2929971E+00) number of electron 674.0000011 magnetization 69.7877247 augmentation part 188.6812427 magnetization 54.5966488 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000328 electrons x Angstroem Tr[quadrupol] -14247.543420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99646E+01 rms(broyden)= 0.99643E+01 rms(prec ) = 0.10031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65859041 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407288.11068481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45520509 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345172 eigenvalues EBANDS = -2192.28150191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57076800 eV energy without entropy = -435.58421972 energy(sigma->0) = -435.57525191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5647507E+02 (-0.1138590E+02) number of electron 674.0000011 magnetization 66.3865797 augmentation part 198.5189764 magnetization 48.1609134 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.050925 electrons x Angstroem Tr[quadrupol] -14238.517236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 0.403821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67456E+01 rms(broyden)= 0.67454E+01 rms(prec ) = 0.69272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 1.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05612796 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406560.24424552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.73994921 PAW double counting = 52099.36852408 -50390.63659267 entropy T*S EENTRO = 0.00432821 eigenvalues EBANDS = -2781.22603441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.09569536 eV energy without entropy = -379.10002357 energy(sigma->0) = -379.09713809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9890 total energy-change (2. order) :-0.1161957E+03 (-0.1576576E+02) number of electron 674.0000011 magnetization 63.2730473 augmentation part 194.5822270 magnetization 52.7680777 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.653901 electrons x Angstroem Tr[quadrupol] -14262.455538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012509 eV added-field ion interaction -14.940210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89528E+01 rms(broyden)= 0.89526E+01 rms(prec ) = 0.99727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 1.4221 0.3566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.69966374 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407382.23243532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06684818 PAW double counting = 57353.97797968 -55691.92545131 entropy T*S EENTRO = -0.00090858 eigenvalues EBANDS = -1999.71930418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.29135999 eV energy without entropy = -495.29045141 energy(sigma->0) = -495.29105713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9822 total energy-change (2. order) : 0.1094234E+03 (-0.5816103E+01) number of electron 674.0000011 magnetization 61.4388996 augmentation part 201.4286846 magnetization 46.4658476 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.343274 electrons x Angstroem Tr[quadrupol] -14250.389825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003447 eV added-field ion interaction 6.818862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35302E+01 rms(broyden)= 0.35299E+01 rms(prec ) = 0.42342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 1.8812 0.6063 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46779741 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406786.93525078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.47155196 PAW double counting = 60551.11183488 -58923.64790582 entropy T*S EENTRO = -0.00742724 eigenvalues EBANDS = -2478.17077732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.86792911 eV energy without entropy = -385.86050187 energy(sigma->0) = -385.86545336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1404137E+03 (-0.5067097E+01) number of electron 674.0000011 magnetization 59.4671891 augmentation part 196.5715070 magnetization 46.6482495 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.447567 electrons x Angstroem Tr[quadrupol] -14244.669668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.347719 eV added-field ion interaction -37.624405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91604E+01 rms(broyden)= 0.91602E+01 rms(prec ) = 0.12703E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 2.1695 0.7288 0.3142 0.1281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.68025884 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406713.64979242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.10999385 PAW double counting = 61368.68922802 -59745.35814605 entropy T*S EENTRO = 0.00167168 eigenvalues EBANDS = -2641.59711922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.28165751 eV energy without entropy = -526.28332918 energy(sigma->0) = -526.28221473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) : 0.1393566E+03 (-0.3472298E+01) number of electron 674.0000011 magnetization 58.1470522 augmentation part 201.4459132 magnetization 40.6734637 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.632033 electrons x Angstroem Tr[quadrupol] -14251.193177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011686 eV added-field ion interaction -0.645418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36429E+01 rms(broyden)= 0.36426E+01 rms(prec ) = 0.40265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.2331 0.7479 0.3810 0.2685 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99527839 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406833.27165512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.60213886 PAW double counting = 62260.75487985 -60645.69103310 entropy T*S EENTRO = 0.00736752 eigenvalues EBANDS = -2416.16430911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92508493 eV energy without entropy = -386.93245244 energy(sigma->0) = -386.92754077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.1146660E+02 (-0.6971607E+00) number of electron 674.0000011 magnetization 57.3922177 augmentation part 201.3632635 magnetization 40.7381928 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.076052 electrons x Angstroem Tr[quadrupol] -14250.954843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 0.077662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18903E+01 rms(broyden)= 0.18902E+01 rms(prec ) = 0.21115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7022 2.0020 0.7275 0.7275 0.3249 0.3249 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72987620 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406838.73668552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03999524 PAW double counting = 62501.06512513 -60886.91333424 entropy T*S EENTRO = -0.00179332 eigenvalues EBANDS = -2397.48391506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.45848378 eV energy without entropy = -375.45669047 energy(sigma->0) = -375.45788601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.3868017E+01 (-0.5471849E+00) number of electron 674.0000011 magnetization 56.2116718 augmentation part 200.9906353 magnetization 39.7942424 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.185947 electrons x Angstroem Tr[quadrupol] -14250.017269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001012 eV added-field ion interaction -1.474501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13920E+01 rms(broyden)= 0.13919E+01 rms(prec ) = 0.14947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 1.9782 0.7891 0.7891 0.5340 0.3031 0.3031 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17687050 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406831.54925967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15939748 PAW double counting = 61965.52050933 -60343.84447573 entropy T*S EENTRO = -0.00629256 eigenvalues EBANDS = -2411.62549760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.32650047 eV energy without entropy = -379.32020791 energy(sigma->0) = -379.32440295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.2800863E+01 (-0.1834190E+00) number of electron 674.0000011 magnetization 54.1547787 augmentation part 200.7985077 magnetization 38.4176454 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.122359 electrons x Angstroem Tr[quadrupol] -14250.717265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction -0.605194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12995E+01 rms(broyden)= 0.12994E+01 rms(prec ) = 0.13712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 2.0744 0.9516 0.7218 0.7218 0.3374 0.3374 0.1068 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04675129 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406858.82261210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.83618947 PAW double counting = 61958.81326634 -60336.29248347 entropy T*S EENTRO = -0.00665997 eigenvalues EBANDS = -2386.54406314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.12736378 eV energy without entropy = -382.12070381 energy(sigma->0) = -382.12514379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) :-0.1183951E+01 (-0.6451007E-01) number of electron 674.0000011 magnetization 52.1719741 augmentation part 200.5888920 magnetization 36.2980172 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.091135 electrons x Angstroem Tr[quadrupol] -14252.095332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 0.093065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10190E+01 rms(broyden)= 0.10190E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6894 2.1436 1.0525 0.7484 0.7484 0.5429 0.1067 0.3068 0.3068 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74520506 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406908.58650226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.52657374 PAW double counting = 62137.07808037 -60515.98613553 entropy T*S EENTRO = -0.00881332 eigenvalues EBANDS = -2335.92197061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31131475 eV energy without entropy = -383.30250143 energy(sigma->0) = -383.30837697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.2246369E+01 (-0.5177426E-01) number of electron 674.0000011 magnetization 48.6797756 augmentation part 200.4942321 magnetization 32.8834369 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.093892 electrons x Angstroem Tr[quadrupol] -14253.117649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction 0.656154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88245E+00 rms(broyden)= 0.88243E+00 rms(prec ) = 0.91676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 2.1560 1.0326 1.0326 0.7112 0.7112 0.1067 0.3127 0.3127 0.3268 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30827936 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406940.42516387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82952732 PAW double counting = 62197.46962465 -60577.17519824 entropy T*S EENTRO = -0.00382828 eigenvalues EBANDS = -2304.40317243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55768370 eV energy without entropy = -385.55385543 energy(sigma->0) = -385.55640761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.4811850E+01 (-0.1195125E+00) number of electron 674.0000011 magnetization 44.4093210 augmentation part 200.3753042 magnetization 29.5197973 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.104864 electrons x Angstroem Tr[quadrupol] -14254.151787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 1.045713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82163E+00 rms(broyden)= 0.82161E+00 rms(prec ) = 0.86746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7386 1.9321 1.9321 1.1913 0.6230 0.6230 0.5983 0.1067 0.3180 0.3180 0.2702 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69777488 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406975.35085239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.00301749 PAW double counting = 62109.57959232 -60488.97017247 entropy T*S EENTRO = -0.00560741 eigenvalues EBANDS = -2272.16553362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.36953340 eV energy without entropy = -390.36392599 energy(sigma->0) = -390.36766426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) :-0.5288098E+01 (-0.1818175E+00) number of electron 674.0000011 magnetization 38.2610334 augmentation part 200.2305967 magnetization 24.3013367 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192981 electrons x Angstroem Tr[quadrupol] -14254.658161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction -6.712333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70582E+00 rms(broyden)= 0.70580E+00 rms(prec ) = 0.76265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 2.6895 2.6895 1.1157 0.6662 0.6662 0.7512 0.1067 0.3190 0.3190 0.3551 0.2591 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93896034 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407004.30700550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.92193183 PAW double counting = 61892.43942787 -60270.14346953 entropy T*S EENTRO = -0.01152134 eigenvalues EBANDS = -2239.33820277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.65763130 eV energy without entropy = -395.64610996 energy(sigma->0) = -395.65379085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12554 total energy-change (2. order) :-0.6414185E+01 (-0.3470017E+00) number of electron 674.0000011 magnetization 36.4136442 augmentation part 200.0960651 magnetization 24.7698039 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.257329 electrons x Angstroem Tr[quadrupol] -14255.383779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001937 eV added-field ion interaction -12.021588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74001E+00 rms(broyden)= 0.74000E+00 rms(prec ) = 0.78003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8406 3.3214 2.4931 1.0380 0.8784 0.6509 0.6509 0.1067 0.3455 0.3455 0.3481 0.2856 0.2572 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.62885752 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407028.27303718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26121694 PAW double counting = 61631.21570840 -60006.59453715 entropy T*S EENTRO = -0.01895912 eigenvalues EBANDS = -2215.13331342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.07181621 eV energy without entropy = -402.05285709 energy(sigma->0) = -402.06549650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.1141659E+01 (-0.3657473E-01) number of electron 674.0000011 magnetization 34.4104634 augmentation part 200.0859419 magnetization 23.4811699 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.271934 electrons x Angstroem Tr[quadrupol] -14255.476733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002163 eV added-field ion interaction -14.326570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67279E+00 rms(broyden)= 0.67278E+00 rms(prec ) = 0.71146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 3.7440 2.4183 0.9838 0.9838 0.6290 0.6290 0.4609 0.4609 0.1067 0.3009 0.3009 0.2799 0.2096 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.32364943 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407030.40387540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.58749727 PAW double counting = 61616.27967658 -59991.57353144 entropy T*S EENTRO = -0.02025066 eigenvalues EBANDS = -2211.24888920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.21347562 eV energy without entropy = -403.19322497 energy(sigma->0) = -403.20672540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.1850359E+01 (-0.4692424E-01) number of electron 674.0000011 magnetization 27.4044494 augmentation part 200.0538285 magnetization 17.2976275 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.281267 electrons x Angstroem Tr[quadrupol] -14255.549252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002314 eV added-field ion interaction -15.657475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65039E+00 rms(broyden)= 0.65038E+00 rms(prec ) = 0.69584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 5.2858 2.2886 1.0674 1.0674 0.7123 0.7123 0.7656 0.6420 0.1067 0.3152 0.3152 0.3421 0.2589 0.2089 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99259349 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407028.13035224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.24689397 PAW double counting = 61612.89675800 -59988.21453153 entropy T*S EENTRO = -0.01166063 eigenvalues EBANDS = -2212.68578342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.06383456 eV energy without entropy = -405.05217394 energy(sigma->0) = -405.05994769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13649 total energy-change (2. order) :-0.4283615E+01 (-0.2798273E+00) number of electron 674.0000011 magnetization 21.4598845 augmentation part 200.0190227 magnetization 13.6741335 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.284985 electrons x Angstroem Tr[quadrupol] -14255.773600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction -15.014143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56430E+00 rms(broyden)= 0.56429E+00 rms(prec ) = 0.59528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 8.1481 2.1604 1.3951 1.3951 0.9448 0.7010 0.7010 0.5958 0.1067 0.3875 0.3165 0.3165 0.2925 0.2626 0.2078 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.63586403 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -407014.15525507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92818136 PAW double counting = 61587.73950724 -59963.18892965 entropy T*S EENTRO = -0.01939498 eigenvalues EBANDS = -2228.12966984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34744912 eV energy without entropy = -409.32805414 energy(sigma->0) = -409.34098412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12817 total energy-change (2. order) :-0.2607146E+01 (-0.1396321E+00) number of electron 674.0000011 magnetization 19.4781383 augmentation part 199.9971216 magnetization 14.6997031 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.241799 electrons x Angstroem Tr[quadrupol] -14255.819095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001710 eV added-field ion interaction -10.574660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58532E+00 rms(broyden)= 0.58530E+00 rms(prec ) = 0.59240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 8.8593 2.1678 1.4673 1.4673 0.9098 0.7082 0.7082 0.6082 0.3889 0.1067 0.3183 0.3183 0.2713 0.2713 0.2055 0.2055 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07601282 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406991.55474565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53572364 PAW double counting = 61583.35396058 -59959.24023473 entropy T*S EENTRO = -0.02878415 eigenvalues EBANDS = -2254.93877570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95459539 eV energy without entropy = -411.92581124 energy(sigma->0) = -411.94500068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.1610079E+01 (-0.1320151E-01) number of electron 674.0000011 magnetization 18.6747848 augmentation part 200.0004570 magnetization 14.8191246 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.231150 electrons x Angstroem Tr[quadrupol] -14255.697912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001563 eV added-field ion interaction -8.729582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57027E+00 rms(broyden)= 0.57027E+00 rms(prec ) = 0.57697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 8.9747 2.1749 1.4731 1.4731 0.9073 0.7098 0.7098 0.6096 0.3861 0.3174 0.3174 0.1067 0.2710 0.2710 0.2075 0.1946 0.1737 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92123768 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406978.16733318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89621743 PAW double counting = 61562.58671809 -59938.53312455 entropy T*S EENTRO = -0.02031295 eigenvalues EBANDS = -2270.09032506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56467476 eV energy without entropy = -413.54436180 energy(sigma->0) = -413.55790377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.5012940E+00 (-0.3766901E-02) number of electron 674.0000011 magnetization 17.0845014 augmentation part 200.0100957 magnetization 13.5789452 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.230924 electrons x Angstroem Tr[quadrupol] -14255.584448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001560 eV added-field ion interaction -8.721071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56951E+00 rms(broyden)= 0.56951E+00 rms(prec ) = 0.57803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 9.4282 2.1891 1.4841 1.4841 0.9205 0.7125 0.7125 0.6097 0.4436 0.4436 0.1067 0.3884 0.3170 0.3170 0.2882 0.2644 0.2076 0.2034 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92975173 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406972.87585266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39267672 PAW double counting = 61549.29999893 -59925.21984145 entropy T*S EENTRO = -0.01645254 eigenvalues EBANDS = -2275.41849731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06596880 eV energy without entropy = -414.04951625 energy(sigma->0) = -414.06048461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.3054262E+00 (-0.5214727E-02) number of electron 674.0000011 magnetization 13.4457063 augmentation part 200.0120862 magnetization 10.5843753 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227398 electrons x Angstroem Tr[quadrupol] -14255.422230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001513 eV added-field ion interaction -8.587898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57058E+00 rms(broyden)= 0.57058E+00 rms(prec ) = 0.58119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 10.6760 2.1982 1.4999 1.4999 0.9557 0.8453 0.8453 0.7069 0.7069 0.6083 0.4061 0.1067 0.3186 0.3186 0.2915 0.2915 0.2519 0.2078 0.1927 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06297192 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406964.38998849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07526274 PAW double counting = 61531.50478319 -59907.42161960 entropy T*S EENTRO = -0.00731632 eigenvalues EBANDS = -2284.03773622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37139499 eV energy without entropy = -414.36407867 energy(sigma->0) = -414.36895622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12444 total energy-change (2. order) :-0.5184011E+00 (-0.1640782E-01) number of electron 674.0000011 magnetization 9.0658573 augmentation part 200.0271516 magnetization 7.2077634 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.209556 electrons x Angstroem Tr[quadrupol] -14255.070933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -7.914064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48738E+00 rms(broyden)= 0.48738E+00 rms(prec ) = 0.49618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 13.0353 2.1438 1.6862 1.6862 1.1631 1.1631 0.8880 0.7001 0.7001 0.5627 0.5627 0.1067 0.3744 0.3151 0.3151 0.3313 0.2571 0.2571 0.2078 0.1931 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73703494 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406946.11972417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48466864 PAW double counting = 61505.28893742 -59881.29408772 entropy T*S EENTRO = 0.01280910 eigenvalues EBANDS = -2302.84168212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88979611 eV energy without entropy = -414.90260521 energy(sigma->0) = -414.89406581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.4525005E+00 (-0.1183826E-01) number of electron 674.0000011 magnetization 6.9184053 augmentation part 200.0352697 magnetization 5.5517800 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.162877 electrons x Angstroem Tr[quadrupol] -14254.404814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -4.693316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33910E+00 rms(broyden)= 0.33910E+00 rms(prec ) = 0.34738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 15.0954 2.0512 1.8684 1.8684 1.2343 1.2343 0.7233 0.7233 0.6812 0.6812 0.6944 0.5185 0.1067 0.3688 0.3159 0.3159 0.3048 0.2616 0.2493 0.2078 0.1931 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95829071 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406917.32620422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84064770 PAW double counting = 61516.37265888 -59892.75522079 entropy T*S EENTRO = 0.01056231 eigenvalues EBANDS = -2334.28527896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34229657 eV energy without entropy = -415.35285888 energy(sigma->0) = -415.34581734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.3638798E+00 (-0.5110791E-02) number of electron 674.0000011 magnetization 5.8367820 augmentation part 200.0638400 magnetization 4.8038077 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.137350 electrons x Angstroem Tr[quadrupol] -14253.573661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction -3.547941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29091E+00 rms(broyden)= 0.29091E+00 rms(prec ) = 0.30808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 17.2146 1.9426 1.9426 1.9606 1.3655 1.3655 0.8546 0.8546 0.6968 0.6968 0.6667 0.5764 0.1067 0.3823 0.3165 0.3165 0.3061 0.3061 0.2574 0.2481 0.2077 0.1930 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10389068 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406885.80851877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23286659 PAW double counting = 61571.14190440 -59948.20736413 entropy T*S EENTRO = 0.00707783 eigenvalues EBANDS = -2366.01828077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70617638 eV energy without entropy = -415.71325421 energy(sigma->0) = -415.70853565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.3359908E+00 (-0.4014107E-02) number of electron 674.0000011 magnetization 4.9671341 augmentation part 200.1164026 magnetization 4.0631102 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117605 electrons x Angstroem Tr[quadrupol] -14252.900480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -2.336135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27881E+00 rms(broyden)= 0.27880E+00 rms(prec ) = 0.30545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 19.5513 2.0242 2.0242 1.8084 1.6242 1.6242 0.9101 0.9101 0.6924 0.6924 0.6427 0.6427 0.4371 0.1067 0.3588 0.3160 0.3160 0.3156 0.2589 0.2514 0.2077 0.1930 0.1657 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31584378 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406858.33155448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68933093 PAW double counting = 61619.63990109 -59997.36926769 entropy T*S EENTRO = 0.00619695 eigenvalues EBANDS = -2393.83486551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04216714 eV energy without entropy = -416.04836409 energy(sigma->0) = -416.04423279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.4492743E+00 (-0.3708768E-02) number of electron 674.0000011 magnetization 4.5893596 augmentation part 200.1784474 magnetization 3.7793483 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.097861 electrons x Angstroem Tr[quadrupol] -14252.127631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction -1.067994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15828E+00 rms(broyden)= 0.15828E+00 rms(prec ) = 0.17683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 21.0140 2.2741 2.2741 1.8449 1.8449 1.5329 0.9112 0.9112 0.6939 0.6939 0.6801 0.6801 0.5748 0.1067 0.3947 0.3160 0.3160 0.3293 0.3086 0.2603 0.2490 0.2078 0.1931 0.1659 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58410943 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406827.15340135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97771911 PAW double counting = 61671.46720960 -60049.92515296 entropy T*S EENTRO = 0.00529994 eigenvalues EBANDS = -2425.28947303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49144147 eV energy without entropy = -416.49674141 energy(sigma->0) = -416.49320811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.3873692E+00 (-0.1848611E-02) number of electron 674.0000011 magnetization 3.6986421 augmentation part 200.2025312 magnetization 2.9501417 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.050632 electrons x Angstroem Tr[quadrupol] -14251.494103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -2.365345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12367E+00 rms(broyden)= 0.12366E+00 rms(prec ) = 0.12846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 21.8960 2.2757 2.2757 1.9890 1.9890 1.4326 0.9316 0.9316 0.7030 0.7030 0.7268 0.7268 0.5858 0.4455 0.1067 0.3627 0.3159 0.3159 0.3080 0.3012 0.2599 0.2493 0.2078 0.1930 0.1659 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28696350 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406808.99478379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47616105 PAW double counting = 61689.53438267 -60068.23592210 entropy T*S EENTRO = 0.00489263 eigenvalues EBANDS = -2441.79275239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87881065 eV energy without entropy = -416.88370328 energy(sigma->0) = -416.88044153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.1572157E+00 (-0.1201114E-02) number of electron 674.0000011 magnetization 2.9586929 augmentation part 200.2210806 magnetization 2.4015077 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.014648 electrons x Angstroem Tr[quadrupol] -14251.029419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.902859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94721E-01 rms(broyden)= 0.94719E-01 rms(prec ) = 0.98679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 22.4553 2.4740 2.4740 1.8602 1.8602 1.4258 0.9746 0.9746 0.7760 0.7760 0.7058 0.7058 0.5771 0.5370 0.1067 0.3907 0.3162 0.3162 0.3264 0.3087 0.2597 0.2597 0.2464 0.2078 0.1931 0.1660 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74951766 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406791.63579644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19965439 PAW double counting = 61703.62011999 -60082.57638558 entropy T*S EENTRO = 0.00280683 eigenvalues EBANDS = -2460.23819104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03602639 eV energy without entropy = -417.03883322 energy(sigma->0) = -417.03696200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.1042355E+00 (-0.7560436E-03) number of electron 674.0000011 magnetization 1.9059032 augmentation part 200.2329700 magnetization 1.5037798 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002584 electrons x Angstroem Tr[quadrupol] -14250.656491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.174685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91780E-01 rms(broyden)= 0.91778E-01 rms(prec ) = 0.96617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 22.8584 2.6183 2.6183 1.7404 1.7404 1.4436 1.0767 1.0767 0.8168 0.8168 0.7009 0.7009 0.6148 0.5804 0.4266 0.1067 0.3158 0.3158 0.3433 0.3051 0.3051 0.2603 0.2485 0.2078 0.1931 0.1847 0.1659 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47769845 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406779.40840344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02575748 PAW double counting = 61707.42054067 -60086.48436482 entropy T*S EENTRO = 0.00075051 eigenvalues EBANDS = -2473.01448852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14026187 eV energy without entropy = -417.14101238 energy(sigma->0) = -417.14051204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.7939059E-01 (-0.9800056E-03) number of electron 674.0000011 magnetization 1.2645114 augmentation part 200.2392704 magnetization 1.0879465 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.004400 electrons x Angstroem Tr[quadrupol] -14250.107806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.297435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88232E-01 rms(broyden)= 0.88230E-01 rms(prec ) = 0.10048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 23.0502 2.6730 2.6730 1.5749 1.5749 1.5719 1.2107 1.2107 0.7925 0.7925 0.6997 0.6997 0.7072 0.5647 0.5647 0.1067 0.3880 0.3609 0.3159 0.3159 0.3105 0.2955 0.2600 0.2491 0.2078 0.1930 0.1715 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35494769 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406762.53783570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87785473 PAW double counting = 61703.88776969 -60082.95184554 entropy T*S EENTRO = -0.00088993 eigenvalues EBANDS = -2489.69190119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21965246 eV energy without entropy = -417.21876253 energy(sigma->0) = -417.21935582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11110 total energy-change (2. order) :-0.5718072E-01 (-0.9085107E-03) number of electron 674.0000011 magnetization 0.6026899 augmentation part 200.2331280 magnetization 0.5556614 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.008760 electrons x Angstroem Tr[quadrupol] -14249.723691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.566028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56393E-01 rms(broyden)= 0.56392E-01 rms(prec ) = 0.60250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 23.5395 2.8028 2.8028 2.0787 1.4399 1.4399 1.4477 1.0863 1.0863 0.7920 0.7920 0.7014 0.7014 0.6157 0.5633 0.4683 0.1067 0.3684 0.3158 0.3158 0.3273 0.3068 0.2796 0.2598 0.2489 0.2078 0.1931 0.1698 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08635314 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406751.49507117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82088126 PAW double counting = 61688.07304932 -60066.89509082 entropy T*S EENTRO = -0.00063388 eigenvalues EBANDS = -2500.70856883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27683318 eV energy without entropy = -417.27619930 energy(sigma->0) = -417.27662189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.1305134E+00 (-0.1021581E-02) number of electron 674.0000011 magnetization -0.1973686 augmentation part 200.2284667 magnetization -0.1163495 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.006142 electrons x Angstroem Tr[quadrupol] -14249.355414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.378583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56161E-01 rms(broyden)= 0.56159E-01 rms(prec ) = 0.61741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 24.0322 2.8894 2.8894 1.9622 1.8461 1.5724 1.5724 1.0876 1.0876 0.8123 0.8123 0.7022 0.7022 0.6401 0.5391 0.5391 0.1067 0.4084 0.3597 0.3159 0.3159 0.3130 0.3130 0.2592 0.2592 0.2497 0.2078 0.1931 0.1700 0.1657 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27379908 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406739.91277579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69014575 PAW double counting = 61677.75194815 -60056.39403254 entropy T*S EENTRO = -0.00069201 eigenvalues EBANDS = -2512.65798701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40734656 eV energy without entropy = -417.40665455 energy(sigma->0) = -417.40711589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.9753989E-01 (-0.1242644E-02) number of electron 674.0000011 magnetization -0.4682859 augmentation part 200.2295108 magnetization -0.2374979 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.012704 electrons x Angstroem Tr[quadrupol] -14248.935567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.745086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66057E-01 rms(broyden)= 0.66056E-01 rms(prec ) = 0.71967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 24.2208 3.9062 2.2082 2.2082 1.8355 1.5943 1.5943 1.1562 1.1562 0.8295 0.8295 0.7013 0.7013 0.6215 0.5860 0.5860 0.4476 0.1067 0.3611 0.3159 0.3159 0.3338 0.3150 0.2830 0.2603 0.2486 0.2078 0.2344 0.1931 0.1699 0.1657 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90729247 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406727.01111544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56543899 PAW double counting = 61677.94426260 -60056.55018274 entropy T*S EENTRO = -0.00000168 eigenvalues EBANDS = -2525.20282844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50488645 eV energy without entropy = -417.50488477 energy(sigma->0) = -417.50488589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.4435955E-01 (-0.5380539E-03) number of electron 674.0000011 magnetization -0.4639528 augmentation part 200.2299711 magnetization -0.1925781 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022913 electrons x Angstroem Tr[quadrupol] -14248.705532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.275517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57508E-01 rms(broyden)= 0.57507E-01 rms(prec ) = 0.60306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 24.3069 5.0102 2.3601 2.3601 1.7054 1.4323 1.4323 1.3766 1.3766 0.8784 0.8784 0.6999 0.6999 0.6581 0.6581 0.5372 0.5372 0.1067 0.3846 0.3726 0.3159 0.3159 0.3093 0.3093 0.2612 0.2612 0.2491 0.2078 0.1931 0.1656 0.1656 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37685059 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406720.46930595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51131333 PAW double counting = 61679.27619887 -60057.86793472 entropy T*S EENTRO = 0.00023007 eigenvalues EBANDS = -2531.21884598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54924600 eV energy without entropy = -417.54947607 energy(sigma->0) = -417.54932269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11853 total energy-change (2. order) :-0.7354645E-01 (-0.8648930E-03) number of electron 674.0000011 magnetization -0.3048032 augmentation part 200.2267428 magnetization -0.0665965 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.042434 electrons x Angstroem Tr[quadrupol] -14248.480959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.235608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39648E-01 rms(broyden)= 0.39648E-01 rms(prec ) = 0.41024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 24.3081 5.4580 2.5262 2.5262 1.5852 1.4689 1.4689 1.3622 1.3622 0.9015 0.9015 0.7001 0.7001 0.7043 0.7043 0.5440 0.4948 0.4948 0.1067 0.3802 0.3607 0.3159 0.3159 0.3059 0.3059 0.2593 0.2593 0.2490 0.2078 0.1931 0.1654 0.1654 0.1703 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41672236 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406715.02602807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45006837 PAW double counting = 61679.92181337 -60058.45638095 entropy T*S EENTRO = 0.00013018 eigenvalues EBANDS = -2535.77136552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62279246 eV energy without entropy = -417.62292264 energy(sigma->0) = -417.62283585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.3708494E-01 (-0.3721289E-03) number of electron 674.0000011 magnetization -0.2352296 augmentation part 200.2224757 magnetization -0.0580145 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.056789 electrons x Angstroem Tr[quadrupol] -14248.416774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -2.822428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27735E-01 rms(broyden)= 0.27734E-01 rms(prec ) = 0.28483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 24.4187 6.1077 2.6011 2.6011 1.4464 1.4464 1.4888 1.4942 1.4942 0.8722 0.8722 0.8283 0.8283 0.7011 0.7011 0.6019 0.5497 0.5497 0.1067 0.3968 0.3705 0.3159 0.3159 0.3117 0.3117 0.2821 0.2601 0.2506 0.2506 0.2078 0.1931 0.1701 0.1671 0.1656 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82986076 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406713.92815621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43649749 PAW double counting = 61677.54426646 -60056.00463270 entropy T*S EENTRO = 0.00011645 eigenvalues EBANDS = -2536.38007745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65987740 eV energy without entropy = -417.65999385 energy(sigma->0) = -417.65991621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.5949627E-01 (-0.3772695E-03) number of electron 674.0000011 magnetization -0.2288126 augmentation part 200.2220932 magnetization -0.0995190 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.070614 electrons x Angstroem Tr[quadrupol] -14248.328238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -3.298843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21705E-01 rms(broyden)= 0.21705E-01 rms(prec ) = 0.22545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 24.5254 7.5021 2.6828 2.6828 1.7081 1.7081 1.4889 1.4889 1.3363 0.9282 0.9282 0.7007 0.7007 0.7948 0.7948 0.6591 0.6591 0.5708 0.5708 0.1067 0.3901 0.3614 0.3159 0.3159 0.3102 0.3102 0.2706 0.2600 0.2493 0.2493 0.2078 0.1931 0.1701 0.1672 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35339428 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.73134178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38324061 PAW double counting = 61678.27480812 -60056.73397078 entropy T*S EENTRO = -0.00010266 eigenvalues EBANDS = -2538.10764925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71937367 eV energy without entropy = -417.71927100 energy(sigma->0) = -417.71933945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.6609465E-01 (-0.2448996E-03) number of electron 674.0000011 magnetization -0.1390858 augmentation part 200.2233850 magnetization -0.0352344 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.081044 electrons x Angstroem Tr[quadrupol] -14248.242286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -3.544294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16734E-01 rms(broyden)= 0.16733E-01 rms(prec ) = 0.18191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 24.5192 9.1978 2.8281 2.8281 1.8804 1.5504 1.5504 1.5053 1.5053 1.0056 1.0056 0.8810 0.7005 0.7005 0.7997 0.7997 0.6314 0.5461 0.5461 0.1067 0.4031 0.3159 0.3159 0.3684 0.3529 0.3087 0.3087 0.2680 0.2600 0.2486 0.2476 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10789748 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406709.17410404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30956799 PAW double counting = 61682.30485007 -60060.82405804 entropy T*S EENTRO = -0.00013538 eigenvalues EBANDS = -2540.35173419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78546832 eV energy without entropy = -417.78533294 energy(sigma->0) = -417.78542319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.1005118E+00 (-0.2360739E-03) number of electron 674.0000011 magnetization -0.0646854 augmentation part 200.2244886 magnetization -0.0050182 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.091775 electrons x Angstroem Tr[quadrupol] -14248.195213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -3.739775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10149E-01 rms(broyden)= 0.10149E-01 rms(prec ) = 0.10550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6350 24.3866 10.5850 2.9511 2.9511 2.1839 1.5681 1.5681 1.5419 1.5419 1.0419 1.0419 0.9300 0.8017 0.8017 0.7005 0.7005 0.6379 0.5740 0.5740 0.5241 0.1067 0.3913 0.3667 0.3159 0.3159 0.3207 0.3075 0.3075 0.2662 0.2598 0.2492 0.2463 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91236178 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406707.89817042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21223638 PAW double counting = 61684.69798927 -60063.25127908 entropy T*S EENTRO = -0.00022469 eigenvalues EBANDS = -2541.40114119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88598015 eV energy without entropy = -417.88575546 energy(sigma->0) = -417.88590526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.2522203E-01 (-0.4931465E-04) number of electron 674.0000011 magnetization -0.0429838 augmentation part 200.2253970 magnetization -0.0110517 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098506 electrons x Angstroem Tr[quadrupol] -14248.204527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -3.720153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68338E-02 rms(broyden)= 0.68333E-02 rms(prec ) = 0.74408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6346 24.3358 11.3602 3.0198 3.0198 2.3322 1.5622 1.5622 1.5892 1.5892 1.0554 1.0554 0.9483 0.8234 0.8234 0.7006 0.7006 0.6545 0.5857 0.5636 0.5636 0.1067 0.4205 0.3773 0.3624 0.3159 0.3159 0.3117 0.3117 0.2934 0.2659 0.2599 0.2489 0.2464 0.2078 0.1931 0.1701 0.1671 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93194582 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406708.03263483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18995560 PAW double counting = 61685.52136951 -60064.09295278 entropy T*S EENTRO = -0.00026159 eigenvalues EBANDS = -2541.27087172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91120218 eV energy without entropy = -417.91094060 energy(sigma->0) = -417.91111499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.4622832E-02 (-0.1868239E-04) number of electron 674.0000011 magnetization -0.0251126 augmentation part 200.2265683 magnetization -0.0041141 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.103645 electrons x Angstroem Tr[quadrupol] -14248.218107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction -3.605008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44030E-02 rms(broyden)= 0.44025E-02 rms(prec ) = 0.49333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6218 24.2845 11.6998 2.9745 2.9745 2.3745 1.7027 1.7027 1.5485 1.5485 1.0408 1.0408 1.0634 0.8303 0.8303 0.7006 0.7006 0.7228 0.6054 0.6054 0.5559 0.5559 0.1067 0.3897 0.3696 0.3159 0.3159 0.3352 0.3080 0.3080 0.2078 0.2745 0.2624 0.2596 0.2492 0.2460 0.1931 0.1701 0.1671 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04706139 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406708.16781882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18414915 PAW double counting = 61686.25262808 -60064.84608467 entropy T*S EENTRO = -0.00031817 eigenvalues EBANDS = -2541.22768977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91582502 eV energy without entropy = -417.91550685 energy(sigma->0) = -417.91571896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8461 total energy-change (2. order) :-0.5940495E-03 (-0.6036183E-05) number of electron 674.0000011 magnetization -0.0063006 augmentation part 200.2263700 magnetization 0.0083769 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.106560 electrons x Angstroem Tr[quadrupol] -14248.243293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -3.388467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31098E-02 rms(broyden)= 0.31096E-02 rms(prec ) = 0.37330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 24.2596 11.8879 2.9254 2.9254 2.2301 1.9741 1.5458 1.5458 1.6349 1.3325 1.0592 1.0592 0.8382 0.8382 0.7006 0.7006 0.8047 0.6469 0.6469 0.5591 0.5591 0.1067 0.3944 0.3944 0.3590 0.3159 0.3159 0.3185 0.3077 0.3077 0.2078 0.1931 0.2669 0.2599 0.2508 0.2485 0.2441 0.1701 0.1671 0.1650 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26358359 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406708.62911516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18607077 PAW double counting = 61685.89385724 -60064.48605429 entropy T*S EENTRO = -0.00030588 eigenvalues EBANDS = -2540.98670312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91641907 eV energy without entropy = -417.91611318 energy(sigma->0) = -417.91631711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7716 total energy-change (2. order) :-0.4072799E-03 (-0.2862446E-05) number of electron 674.0000011 magnetization 0.0003156 augmentation part 200.2258467 magnetization 0.0086363 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.109332 electrons x Angstroem Tr[quadrupol] -14248.288589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -2.824203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21786E-02 rms(broyden)= 0.21784E-02 rms(prec ) = 0.27183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 24.2603 11.9714 3.0429 3.0429 2.1090 2.1090 1.5355 1.5355 1.5515 1.4585 1.0070 1.0070 0.8819 0.8819 0.7006 0.7006 0.8329 0.8329 0.7336 0.5541 0.5541 0.5538 0.1067 0.4012 0.3774 0.3586 0.3159 0.3159 0.3118 0.3118 0.3011 0.2078 0.2666 0.2600 0.2485 0.2485 0.2429 0.1931 0.1701 0.1671 0.1650 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82783032 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406709.22593258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18867081 PAW double counting = 61685.33766523 -60063.92648537 entropy T*S EENTRO = -0.00031928 eigenvalues EBANDS = -2540.96050326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91682635 eV energy without entropy = -417.91650707 energy(sigma->0) = -417.91671992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7315 total energy-change (2. order) :-0.6521162E-03 (-0.1882687E-05) number of electron 674.0000011 magnetization 0.0099945 augmentation part 200.2261188 magnetization 0.0149566 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.110997 electrons x Angstroem Tr[quadrupol] -14248.311049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -2.536046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19691E-02 rms(broyden)= 0.19690E-02 rms(prec ) = 0.24199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5857 24.2455 12.0191 3.0706 3.0706 2.3136 2.3136 1.5357 1.5357 1.5044 1.5044 1.2220 1.0266 1.0266 0.8586 0.8206 0.8206 0.7006 0.7006 0.6662 0.6091 0.5582 0.5582 0.1067 0.4160 0.3883 0.3665 0.3159 0.3159 0.3393 0.3093 0.3093 0.3008 0.2078 0.1931 0.2665 0.2599 0.2492 0.2475 0.2423 0.1701 0.1671 0.1650 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11597667 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406709.56631899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18820864 PAW double counting = 61685.32458179 -60063.91922204 entropy T*S EENTRO = -0.00032856 eigenvalues EBANDS = -2540.90262376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91747846 eV energy without entropy = -417.91714990 energy(sigma->0) = -417.91736894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7099 total energy-change (2. order) :-0.4178629E-03 (-0.1448257E-05) number of electron 674.0000011 magnetization 0.0127021 augmentation part 200.2261572 magnetization 0.0137798 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.115489 electrons x Angstroem Tr[quadrupol] -14248.105495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -6.773561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32150E-02 rms(broyden)= 0.32149E-02 rms(prec ) = 0.45377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 24.2399 12.0580 3.0589 3.0589 2.5924 2.5924 1.5421 1.5421 1.5827 1.5827 1.2587 1.0646 1.0646 0.8392 0.8392 0.7006 0.7006 0.8041 0.6816 0.6816 0.5599 0.5599 0.5550 0.1067 0.3927 0.3927 0.3159 0.3159 0.3549 0.3298 0.3101 0.3101 0.2905 0.2078 0.1931 0.2663 0.2599 0.2490 0.2476 0.2415 0.1701 0.1671 0.1650 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.87843210 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406710.04179670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18889115 PAW double counting = 61685.10290637 -60063.70003328 entropy T*S EENTRO = -0.00033535 eigenvalues EBANDS = -2536.18820842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91789633 eV energy without entropy = -417.91756098 energy(sigma->0) = -417.91778454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.2126916E-03 (-0.6407562E-06) number of electron 674.0000011 magnetization 0.0103233 augmentation part 200.2259522 magnetization 0.0101620 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.118911 electrons x Angstroem Tr[quadrupol] -14248.002865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -9.102972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25215E-02 rms(broyden)= 0.25214E-02 rms(prec ) = 0.37219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6178 24.1588 12.0701 3.8041 2.4454 2.1582 2.1582 1.5379 1.5379 1.4221 1.4221 1.0307 0.8572 0.8572 0.7094 0.7094 0.6097 0.6097 0.5466 0.5466 0.0960 0.4399 0.4033 0.3658 0.3658 0.1701 0.1670 0.1656 0.1650 0.1930 0.2079 0.3214 0.3117 0.3049 0.2891 0.2891 0.2663 0.2595 0.2440 0.2472 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.54899746 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406710.39375295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19036180 PAW double counting = 61684.65554706 -60063.24812802 entropy T*S EENTRO = -0.00032483 eigenvalues EBANDS = -2533.51305734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91810902 eV energy without entropy = -417.91778419 energy(sigma->0) = -417.91800074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6444 total energy-change (2. order) :-0.2443859E-03 (-0.5419844E-06) number of electron 674.0000011 magnetization 0.0081886 augmentation part 200.2261298 magnetization 0.0080859 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.119578 electrons x Angstroem Tr[quadrupol] -14247.970393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -9.867640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14425E-02 rms(broyden)= 0.14423E-02 rms(prec ) = 0.18983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5988 24.1531 12.0611 3.8906 2.5240 2.2262 2.2262 1.5316 1.5316 1.4445 1.4445 1.0333 0.8890 0.8890 0.7079 0.7079 0.6029 0.6029 0.6011 0.5266 0.5266 0.0689 0.4045 0.4045 0.3577 0.3577 0.1649 0.1656 0.1671 0.1701 0.1930 0.2079 0.3203 0.2976 0.2976 0.3054 0.2819 0.2660 0.2595 0.2423 0.2486 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.78432478 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406710.50999809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18972862 PAW double counting = 61684.85555560 -60063.45217387 entropy T*S EENTRO = -0.00032971 eigenvalues EBANDS = -2532.62770853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91835340 eV energy without entropy = -417.91802369 energy(sigma->0) = -417.91824350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5985 total energy-change (2. order) :-0.2459188E-03 (-0.3383626E-06) number of electron 674.0000011 magnetization 0.0074855 augmentation part 200.2260594 magnetization 0.0076906 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.119849 electrons x Angstroem Tr[quadrupol] -14247.957663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -10.247553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85515E-03 rms(broyden)= 0.85476E-03 rms(prec ) = 0.10203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 24.1613 12.0469 3.9527 2.5743 2.2435 2.2435 1.5214 1.5214 1.4642 1.4642 0.9192 0.9192 0.9541 0.7055 0.7055 0.6849 0.6849 0.6234 0.5530 0.5530 0.0705 0.4483 0.4086 0.3708 0.3708 0.3353 0.1649 0.1656 0.1670 0.1701 0.1929 0.2080 0.3191 0.3080 0.3015 0.2849 0.2661 0.2594 0.2444 0.2444 0.2511 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40440980 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406710.74455454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19019703 PAW double counting = 61684.71675629 -60063.31249529 entropy T*S EENTRO = -0.00032658 eigenvalues EBANDS = -2532.01483382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91859932 eV energy without entropy = -417.91827274 energy(sigma->0) = -417.91849046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5306 total energy-change (2. order) :-0.2229992E-03 (-0.2148037E-06) number of electron 674.0000011 magnetization 0.0047643 augmentation part 200.2259007 magnetization 0.0051357 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.120022 electrons x Angstroem Tr[quadrupol] -14247.960432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -10.262371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89408E-03 rms(broyden)= 0.89384E-03 rms(prec ) = 0.12533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 24.1743 12.0201 4.0859 2.5995 2.2372 2.2372 1.5289 1.5289 1.5196 1.5196 1.0757 1.0757 0.8834 0.8834 0.7638 0.7638 0.6769 0.6344 0.5733 0.5733 0.5452 0.0689 0.4329 0.4008 0.3688 0.3688 0.1649 0.1656 0.1671 0.1701 0.1930 0.2080 0.3239 0.3179 0.3052 0.2912 0.2912 0.2663 0.2594 0.2561 0.2426 0.2469 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.38959114 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406710.95776564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19080923 PAW double counting = 61684.57826193 -60063.17284304 entropy T*S EENTRO = -0.00032593 eigenvalues EBANDS = -2531.78879780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91882232 eV energy without entropy = -417.91849639 energy(sigma->0) = -417.91871368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4189 total energy-change (2. order) :-0.2261609E-03 (-0.1084229E-06) number of electron 674.0000011 magnetization 0.0006070 augmentation part 200.2258336 magnetization 0.0015562 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.120132 electrons x Angstroem Tr[quadrupol] -14247.976874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -9.913334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47256E-03 rms(broyden)= 0.47212E-03 rms(prec ) = 0.53334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5694 24.1865 11.9993 4.2923 2.9535 2.1290 2.1018 2.1018 1.5152 1.5152 1.2473 1.2473 1.1003 1.1003 0.7909 0.7909 0.7257 0.7257 0.6209 0.6209 0.5615 0.5615 0.0621 0.4827 0.3987 0.3888 0.3607 0.3607 0.1649 0.1656 0.1670 0.1701 0.1930 0.2079 0.3212 0.3149 0.3046 0.2909 0.2909 0.2665 0.2422 0.2594 0.2563 0.2472 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73862679 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.06622405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19101276 PAW double counting = 61684.48654141 -60063.08095368 entropy T*S EENTRO = -0.00033016 eigenvalues EBANDS = -2532.02996935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91904848 eV energy without entropy = -417.91871832 energy(sigma->0) = -417.91893843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4854 total energy-change (2. order) :-0.3583292E-03 (-0.1499402E-06) number of electron 674.0000011 magnetization -0.0003098 augmentation part 200.2257987 magnetization 0.0013007 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.120159 electrons x Angstroem Tr[quadrupol] -14247.992820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -9.557051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42329E-03 rms(broyden)= 0.42282E-03 rms(prec ) = 0.44595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 20.8241 11.7252 4.4688 2.8244 2.3076 1.9401 1.6536 1.6536 1.5385 1.2578 0.9136 0.9136 0.7489 0.6949 0.6325 0.6325 0.5527 0.5527 0.0498 0.5039 0.4577 0.3917 0.3719 0.1930 0.1649 0.1655 0.1669 0.1700 0.3444 0.3339 0.3038 0.3038 0.3037 0.2857 0.2354 0.2665 0.2549 0.2536 0.2449 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.09490959 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.17603344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19099125 PAW double counting = 61684.44279553 -60063.03780540 entropy T*S EENTRO = -0.00032446 eigenvalues EBANDS = -2532.27618768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91940681 eV energy without entropy = -417.91908235 energy(sigma->0) = -417.91929866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3920 total energy-change (2. order) :-0.3245255E-03 (-0.1027490E-06) number of electron 674.0000011 magnetization -0.0004847 augmentation part 200.2258126 magnetization 0.0009080 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.119934 electrons x Angstroem Tr[quadrupol] -14248.026909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -8.823491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56349E-03 rms(broyden)= 0.56313E-03 rms(prec ) = 0.74374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 20.8120 11.7738 4.5119 3.1430 2.2805 2.1867 1.6919 1.6919 1.4181 1.4181 0.9507 0.9507 0.8403 0.7627 0.6282 0.6282 0.5891 0.5441 0.5441 0.0532 0.4595 0.4173 0.3916 0.3716 0.1930 0.1649 0.1655 0.1669 0.1700 0.3400 0.3284 0.3035 0.3035 0.3041 0.2339 0.2799 0.2665 0.2541 0.2447 0.2471 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82847159 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.26851307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19087921 PAW double counting = 61684.50475267 -60063.10092343 entropy T*S EENTRO = -0.00032735 eigenvalues EBANDS = -2532.91631875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91973134 eV energy without entropy = -417.91940399 energy(sigma->0) = -417.91962222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3785 total energy-change (2. order) :-0.2445140E-03 (-0.7854595E-07) number of electron 674.0000011 magnetization 0.0005039 augmentation part 200.2257923 magnetization 0.0016369 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.119836 electrons x Angstroem Tr[quadrupol] -14248.060430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -8.101168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38492E-03 rms(broyden)= 0.38442E-03 rms(prec ) = 0.48403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 20.8241 11.7967 4.8708 3.3668 2.2764 2.2764 1.7115 1.7115 1.4596 1.4596 1.0527 0.9135 0.9135 0.7641 0.6536 0.6536 0.0525 0.5926 0.5563 0.5426 0.5384 0.4517 0.4002 0.3909 0.3716 0.1649 0.1655 0.1669 0.1700 0.1930 0.3345 0.3202 0.3022 0.3022 0.3046 0.2339 0.2747 0.2665 0.2447 0.2541 0.2473 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55079542 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.33903570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19087905 PAW double counting = 61684.53027022 -60063.12693001 entropy T*S EENTRO = -0.00032706 eigenvalues EBANDS = -2533.56787557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91997585 eV energy without entropy = -417.91964879 energy(sigma->0) = -417.91986683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4070 total energy-change (2. order) :-0.1909520E-03 (-0.9233450E-07) number of electron 674.0000011 magnetization 0.0014711 augmentation part 200.2257490 magnetization 0.0020855 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.119769 electrons x Angstroem Tr[quadrupol] -14248.094452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -7.381950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29931E-03 rms(broyden)= 0.29867E-03 rms(prec ) = 0.37195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 20.8287 11.7920 5.5685 3.3742 2.3364 2.3364 1.6736 1.6736 1.6473 1.6473 1.2160 0.9103 0.9103 0.8510 0.7613 0.0524 0.6328 0.6328 0.5891 0.5354 0.5354 0.4986 0.4439 0.3930 0.1649 0.1656 0.1669 0.1700 0.1932 0.3728 0.3568 0.3351 0.3191 0.3032 0.3032 0.3036 0.2324 0.2742 0.2664 0.2542 0.2439 0.2473 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27001343 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.41419277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19097118 PAW double counting = 61684.54949749 -60063.14641938 entropy T*S EENTRO = -0.00032848 eigenvalues EBANDS = -2534.21195606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92016680 eV energy without entropy = -417.91983832 energy(sigma->0) = -417.92005731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3416 total energy-change (2. order) :-0.1296985E-03 (-0.4617312E-07) number of electron 674.0000011 magnetization -0.0003227 augmentation part 200.2257164 magnetization -0.0001772 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.119657 electrons x Angstroem Tr[quadrupol] -14248.128573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -6.661022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20673E-03 rms(broyden)= 0.20580E-03 rms(prec ) = 0.24861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 20.8933 11.7548 6.4486 3.6851 2.4153 2.3229 1.8899 1.7013 1.7013 1.3956 1.3956 0.9557 0.9557 0.8263 0.7721 0.6652 0.6652 0.0536 0.5955 0.5955 0.5422 0.5422 0.4417 0.4417 0.3931 0.1649 0.1656 0.1669 0.1700 0.1930 0.3718 0.3414 0.3414 0.3160 0.3051 0.2979 0.2979 0.2325 0.2742 0.2665 0.2543 0.2443 0.2473 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.99094258 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.46134610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19104580 PAW double counting = 61684.55606767 -60063.15308739 entropy T*S EENTRO = -0.00032950 eigenvalues EBANDS = -2534.88583736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92029650 eV energy without entropy = -417.91996700 energy(sigma->0) = -417.92018667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3510 total energy-change (2. order) :-0.9803817E-04 (-0.5972288E-07) number of electron 674.0000011 magnetization -0.0018424 augmentation part 200.2257171 magnetization -0.0013489 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.119463 electrons x Angstroem Tr[quadrupol] -14248.162744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -5.937371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21204E-03 rms(broyden)= 0.21113E-03 rms(prec ) = 0.26890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 12.0411 6.8768 6.8768 3.3760 2.3254 2.3254 1.7976 1.4470 1.4470 1.0299 0.8823 0.8823 0.8344 0.8060 0.8060 0.6464 0.5770 0.5770 0.0496 0.5021 0.5021 0.4384 0.4057 0.3798 0.1700 0.1669 0.1652 0.1652 0.3411 0.3305 0.3251 0.3053 0.3053 0.2985 0.2400 0.2440 0.2477 0.2500 0.2659 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71459480 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.45621995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19091930 PAW double counting = 61684.53383498 -60063.13070254 entropy T*S EENTRO = -0.00032983 eigenvalues EBANDS = -2535.61473909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92039454 eV energy without entropy = -417.92006471 energy(sigma->0) = -417.92028460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3148 total energy-change (2. order) :-0.5653434E-04 (-0.3604915E-07) number of electron 674.0000011 magnetization -0.0014765 augmentation part 200.2257305 magnetization -0.0006952 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.119395 electrons x Angstroem Tr[quadrupol] -14248.179283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -5.577744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13859E-03 rms(broyden)= 0.13720E-03 rms(prec ) = 0.15286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 12.0533 7.2424 7.2424 3.6199 2.4384 2.3038 1.8035 1.3991 1.3991 1.0180 1.0180 0.9942 0.9942 0.8073 0.8073 0.7037 0.0571 0.6269 0.5638 0.5638 0.4904 0.4904 0.4179 0.3798 0.1700 0.1669 0.1655 0.1649 0.3656 0.3406 0.3287 0.3154 0.3044 0.2983 0.2838 0.2715 0.2658 0.2396 0.2439 0.2479 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.07422184 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.44028125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19077944 PAW double counting = 61684.51130119 -60063.10798970 entropy T*S EENTRO = -0.00032925 eigenvalues EBANDS = -2535.99040114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92045107 eV energy without entropy = -417.92012182 energy(sigma->0) = -417.92034132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.3257393E-04 (-0.3324691E-07) number of electron 674.0000011 magnetization -0.0010849 augmentation part 200.2257225 magnetization -0.0004977 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.119372 electrons x Angstroem Tr[quadrupol] -14248.214197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -4.864349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11302E-03 rms(broyden)= 0.11130E-03 rms(prec ) = 0.14279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 12.1735 7.7844 7.7844 3.5970 2.5398 2.2646 1.8062 1.6559 1.3265 1.3265 1.0638 0.9347 0.9347 0.8566 0.7859 0.6840 0.6653 0.0611 0.5641 0.5641 0.5150 0.5150 0.4184 0.3997 0.3766 0.1700 0.1669 0.1650 0.1653 0.3513 0.3410 0.3231 0.3045 0.3045 0.2983 0.2384 0.2408 0.2488 0.2488 0.2572 0.2658 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78761765 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.43283076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19073727 PAW double counting = 61684.51182469 -60063.10837532 entropy T*S EENTRO = -0.00033019 eigenvalues EBANDS = -2536.71137478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92048365 eV energy without entropy = -417.92015346 energy(sigma->0) = -417.92037358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2741 total energy-change (2. order) :-0.1196541E-04 (-0.1883726E-07) number of electron 674.0000011 magnetization -0.0005653 augmentation part 200.2257260 magnetization -0.0001757 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.119364 electrons x Angstroem Tr[quadrupol] -14248.249979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -4.151768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65795E-04 rms(broyden)= 0.62816E-04 rms(prec ) = 0.67326E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 12.2349 8.7735 7.0662 3.6186 2.6199 2.2596 2.0470 1.6253 1.4047 1.1562 1.1562 0.9317 0.9317 0.8421 0.7705 0.7705 0.6422 0.6422 0.5608 0.5608 0.0629 0.5272 0.4168 0.4168 0.3785 0.3785 0.1700 0.1669 0.1654 0.1649 0.2116 0.3406 0.3304 0.3170 0.2971 0.2908 0.2908 0.2723 0.2658 0.2410 0.2497 0.2497 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50019873 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.43434880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19072919 PAW double counting = 61684.50693794 -60063.10341103 entropy T*S EENTRO = -0.00032957 eigenvalues EBANDS = -2537.42251987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92049561 eV energy without entropy = -417.92016604 energy(sigma->0) = -417.92038575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.7007729E-05 (-0.1388735E-07) number of electron 674.0000011 magnetization -0.0005653 augmentation part 200.2257260 magnetization -0.0001757 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.119376 electrons x Angstroem Tr[quadrupol] -14248.285769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -3.439840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21212609 Ewald energy TEWEN = 356802.89161448 -Hartree energ DENC = -406711.43121551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19072484 PAW double counting = 61684.51181244 -60063.10823632 entropy T*S EENTRO = -0.00032960 eigenvalues EBANDS = -2538.13763235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92050262 eV energy without entropy = -417.92017302 energy(sigma->0) = -417.92039275 -------------------------------------------------------------------------------------------------------- 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 -73.8422 2 -73.8437 3 -73.8464 4 -73.8497 5 -73.8303 6 -73.8218 7 -73.8311 8 -73.8328 9 -73.8562 10 -73.8380 11 -73.8547 12 -73.8266 13 -73.8471 14 -73.8522 15 -73.8554 16 -73.8415 17 -74.3683 18 -74.3712 19 -74.3533 20 -74.3423 21 -74.3708 22 -74.3648 23 -74.3508 24 -74.3683 25 -74.3378 26 -74.3610 27 -74.3584 28 -74.3644 29 -74.3750 30 -74.3730 31 -74.3677 32 -74.3354 33 -74.3609 34 -74.3522 35 -74.3648 36 -74.3676 37 -74.3639 38 -74.3573 39 -74.3586 40 -74.3666 41 -74.3410 42 -74.3510 43 -74.3498 44 -74.3376 45 -74.3337 46 -74.3566 47 -74.3848 48 -74.3559 49 -73.8416 50 -73.8595 51 -73.8550 52 -73.8734 53 -74.2311 54 -73.8248 55 -73.8474 56 -73.8666 57 -73.8714 58 -73.8498 59 -73.8570 60 -73.8464 61 -73.8712 62 -73.8395 63 -73.8243 64 -73.8692 65 -40.0723 66 -39.8530 67 -39.4984 68 -40.7594 69 -76.8933 70 -77.1790 71 -76.9724 72 -76.0086 73 -95.1087 E-fermi : -0.1942 XC(G=0): -5.1095 alpha+bet : -5.3889 Fermi energy: -0.1941990615 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.82421 E6 (eV) : -20.0098 E8 (eV) : -17.8144 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392247.97033392055.54989************ -249.46856 -167.79380 129.76458 Hartree402558.61055402375.09766************ -206.89461 -139.69447 94.21491 E(xc) -2991.57175 -2991.45173 -3009.78654 -0.15125 -0.18698 0.10891 Local ************************813567.17320 454.02853 310.77391 -218.34703 n-local 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-.179E+02 -.249E-04 -.564E-04 -.157E-04 ----------------------------------------------------------------------------------------------- -.356E+02 -.116E+02 0.248E+02 0.540E-12 0.327E-12 0.189E-10 0.356E+02 0.116E+02 -.248E+02 0.687E-04 -.499E-03 -.561E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96066 6.34652 0.04934 -0.000365 0.002190 -0.019779 9.57626 8.74911 0.04812 -0.000232 0.002252 -0.018605 8.19079 6.34786 0.06013 -0.000982 0.006033 -0.001230 6.80413 8.74783 0.06075 0.002735 0.001353 -0.001583 12.34561 3.94604 0.04765 -0.002143 0.002814 -0.029749 10.96187 1.54776 0.04946 0.000922 -0.000893 -0.018844 9.57712 3.94694 0.05225 0.001303 0.003092 -0.014356 2.64574 1.54747 0.04298 0.000550 -0.000578 -0.027914 15.12040 8.74830 0.06157 0.000699 0.002463 -0.002202 13.73226 6.34844 0.05403 0.002381 0.004170 -0.017822 12.34622 8.74822 0.05427 0.000737 0.002446 -0.016843 5.41928 6.34767 0.05861 0.003100 0.007450 0.004803 8.19090 1.54716 0.05143 0.002392 0.000541 -0.017019 6.80581 3.94729 0.06050 0.004248 0.003087 -0.013143 5.41807 1.54597 0.05435 0.001123 0.000929 -0.020364 4.03250 3.94571 0.05353 0.000315 0.003729 -0.028300 12.34651 7.14473 2.34439 -0.001656 -0.001099 0.002249 10.95866 4.74278 2.34655 -0.001939 -0.005138 0.002608 9.57337 7.14838 2.34581 0.003611 0.002438 0.009721 13.73357 4.74488 2.33850 -0.000881 -0.002837 -0.002748 10.96021 9.54420 2.34831 -0.000911 -0.000318 0.005083 4.03253 2.34321 2.34257 -0.003167 -0.002453 -0.007888 8.19074 9.54503 2.34152 0.003686 -0.000602 0.007235 12.34490 2.33967 2.34016 -0.005170 -0.008111 -0.006815 8.18510 4.74846 2.35667 -0.003919 -0.002587 0.015681 6.79858 7.14180 2.36690 -0.002726 -0.007535 0.028387 5.41776 4.74603 2.35488 -0.005412 -0.005849 0.012259 15.12269 7.14243 2.35885 -0.003580 -0.009065 0.023965 9.57584 2.34211 2.34613 -0.001996 -0.007027 0.008039 13.73135 9.54320 2.34791 -0.003072 -0.004985 0.012532 6.80272 2.34343 2.34808 -0.000633 -0.002921 0.005219 16.50530 9.53389 2.35865 -0.000949 -0.006781 0.015076 5.42154 3.13429 4.60394 -0.012541 -0.016432 -0.007570 4.02645 5.53399 4.60613 -0.006923 -0.015805 -0.008677 2.63249 3.13382 4.58690 -0.011162 -0.011156 -0.013207 12.33856 5.53207 4.59339 -0.006326 -0.007823 -0.002114 6.80740 0.74068 4.60441 -0.000314 -0.004856 0.001985 10.95850 7.93508 4.60249 -0.003134 -0.002573 0.001526 4.02782 0.73785 4.60061 -0.003841 -0.003455 -0.003686 13.72974 7.94272 4.60411 -0.003971 -0.009687 0.008781 9.57068 5.53379 4.60892 0.000592 -0.008044 0.004262 8.19510 3.14060 4.60653 0.003360 -0.012244 0.008550 6.79570 5.53832 4.63427 -0.013393 -0.011988 0.002187 10.95448 3.13595 4.61048 -0.008624 -0.010423 0.006467 8.18897 7.93914 4.60872 -0.003990 -0.001212 0.008332 1.25317 0.73367 4.60058 -0.004069 -0.010003 0.008891 5.41612 7.91773 4.65127 -0.003923 -0.012037 0.011571 9.57773 0.73754 4.60170 -0.004667 -0.007483 0.015714 6.81256 3.89926 6.90787 -0.013813 -0.020956 -0.014689 5.41508 1.51768 6.90427 -0.012733 -0.010837 -0.012581 4.00614 3.88997 6.86423 -0.002155 -0.010961 -0.030445 8.18717 1.52651 6.91554 0.001380 -0.011303 -0.000009 5.40132 6.30257 6.93961 -0.001275 -0.008834 0.060465 15.10412 8.74532 6.90424 -0.007791 -0.015703 0.007967 13.69686 6.33134 6.87456 -0.004879 -0.014095 -0.017905 12.33758 8.73426 6.90256 -0.004848 -0.015700 -0.002962 2.63795 1.52107 6.90173 -0.013002 -0.010734 -0.014585 12.33406 3.92503 6.90540 -0.009843 -0.009540 -0.016941 10.95647 1.53010 6.90881 -0.005093 -0.010490 0.006864 9.57282 3.92520 6.93807 -0.009544 -0.008021 -0.000331 9.56984 8.72639 6.90302 -0.003974 -0.007068 0.000811 8.19962 6.32596 6.91652 -0.000991 -0.015969 0.008174 6.80912 8.73718 6.91060 -0.009803 -0.008832 0.016475 10.95130 6.32739 6.90696 -0.005488 -0.004922 -0.003576 8.78054 3.21257 9.23382 0.052983 -0.116217 0.163102 8.33653 5.63728 9.05065 -0.005044 0.072456 0.108506 5.61505 5.13986 9.44290 -0.012307 0.194300 0.039290 5.40836 6.71443 9.52758 0.079704 0.190027 0.204746 8.34686 5.72051 10.06787 0.094228 0.072326 0.021953 5.06523 5.91964 9.08542 0.024755 0.037549 0.017247 8.83471 3.26150 10.24180 -0.083395 -0.009130 -0.354029 6.48035 4.11053 10.30335 -0.235277 -0.235061 -0.219527 7.83739 4.38702 10.82105 0.283064 0.146729 0.101319 ----------------------------------------------------------------------------------- total drift: 0.000168 -0.000404 -0.002356 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7447105838 eV energy without entropy= -455.7443809800 energy(sigma->0) = -455.74460072 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.205 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.836 20 0.365 0.273 7.200 7.838 21 0.366 0.274 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.272 7.200 7.838 45 0.365 0.272 7.202 7.838 46 0.365 0.272 7.198 7.836 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.836 49 0.373 0.215 7.216 7.804 50 0.376 0.215 7.202 7.793 51 0.375 0.214 7.215 7.804 52 0.377 0.218 7.202 7.797 53 0.358 0.244 7.164 7.766 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.793 59 0.376 0.215 7.201 7.793 60 0.378 0.220 7.208 7.806 61 0.376 0.216 7.200 7.793 62 0.381 0.221 7.217 7.819 63 0.374 0.213 7.209 7.796 64 0.376 0.216 7.201 7.793 65 1.115 0.612 0.323 2.050 66 1.113 0.630 0.316 2.059 67 1.111 0.712 0.330 2.153 68 1.177 0.628 0.354 2.160 69 0.151 0.633 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.631 0.000 0.783 73 0.516 0.674 0.102 1.293 -------------------------------------------------- tot 29.32 21.42 462.26 513.01 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): 5206.535 User time (sec): 4143.977 System time (sec): 1062.558 Elapsed time (sec): 5217.764 Maximum memory used (kb): 206704. Average memory used (kb): N/A Minor page faults: 521286 Major page faults: 8 Voluntary context switches: 2591