vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 07:53:07 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 7 2.77 3 2.77 5 2.77 10 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 21 2.80 19 2.80 3 0.408 0.661 0.002- 1 2.77 12 2.77 4 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 1 2.77 6 2.77 14 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 6 2.77 5 2.77 2 2.77 4 2.77 15 2.77 24 2.80 22 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 13 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 16 2.77 15 2.77 31 2.79 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 12 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.742 0.744 0.081- 38 2.77 36 2.77 40 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 24 2.77 20 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 21 2.77 45 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.80 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 27 2.77 17 2.77 22 2.77 18 2.77 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 19 2.77 37 2.77 23 2.77 38 2.77 17 2.77 30 2.77 22 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 20 2.77 27 2.77 24 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.81 24 0.992 0.244 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 22 2.78 46 2.78 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 18 2.77 19 2.77 31 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.082- 45 2.75 32 2.76 28 2.76 27 2.77 25 2.77 43 2.78 19 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 44 2.77 24 2.77 48 2.77 18 2.77 30 2.77 31 2.77 32 2.78 25 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.77 40 2.77 17 2.77 21 2.77 31 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.492 0.244 0.081- 33 2.76 37 2.77 42 2.77 22 2.77 30 2.77 21 2.77 29 2.77 27 2.77 25 2.77 14 2.79 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 22 2.77 43 2.77 39 2.77 51 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.075 0.576 0.158- 27 2.76 47 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.82 35 0.074 0.326 0.158- 24 2.75 22 2.76 44 2.76 51 2.76 20 2.77 46 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 41 2.77 35 2.77 44 2.77 17 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.81 58 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 22 2.77 35 2.77 46 2.77 38 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 30 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.80 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 25 2.77 29 2.77 31 2.77 48 2.77 37 2.77 33 2.78 43 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.577 0.160- 47 2.75 33 2.77 34 2.77 26 2.78 41 2.78 42 2.78 27 2.78 45 2.78 25 2.78 62 2.80 49 2.80 53 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 19 2.77 39 2.77 38 2.77 46 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 39 2.77 24 2.78 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 54 2.78 63 2.78 26 2.78 46 2.78 28 2.79 48 2.79 53 2.80 32 2.81 48 0.826 0.077 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.412 0.406 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 62 2.80 33 2.80 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.79 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.159 0.656 0.239- 68 2.64 67 2.76 49 2.79 51 2.79 55 2.79 62 2.80 47 2.80 43 2.80 54 2.81 63 2.81 34 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.77 56 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 54 2.79 53 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.909 0.159 0.238- 58 2.76 54 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.54 58 2.76 49 2.76 62 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 50 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 60 2.76 61 2.76 63 2.78 43 2.80 53 2.80 49 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 0.333 0.318- 71 0.99 60 2.54 66 0.457 0.588 0.312- 69 1.00 62 2.25 67 0.237 0.537 0.325- 70 1.01 68 1.59 53 2.76 68 0.137 0.700 0.329- 70 0.98 67 1.59 53 2.64 69 0.455 0.596 0.346- 66 1.00 70 0.149 0.617 0.313- 68 0.98 67 1.01 71 0.627 0.339 0.352- 65 0.99 72 0.370 0.427 0.355- 73 0.479 0.457 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658143220 0.661046660 0.001600660 0.408163030 0.911292830 0.001553080 0.408215330 0.661238920 0.002062760 0.158220820 0.911127630 0.002088920 0.908047530 0.411044750 0.001501220 0.908184510 0.161230200 0.001617080 0.658315280 0.411156090 0.001730390 0.158099320 0.161219050 0.001331530 0.908304010 0.911195310 0.002120630 0.908042660 0.661295270 0.001774490 0.658053250 0.911202370 0.001790610 0.158288730 0.661224920 0.002037210 0.658276690 0.161191760 0.001691290 0.408374190 0.411197080 0.002039970 0.408241250 0.161062160 0.001780180 0.158290390 0.411025280 0.001721500 0.741586570 0.744130950 0.080644520 0.741470800 0.493924160 0.080736540 0.491287710 0.744557640 0.080732870 0.991639280 0.494173710 0.080399600 0.491610380 0.994021780 0.080803060 0.241719430 0.244003170 0.080534430 0.241816930 0.994111060 0.080570840 0.991644980 0.243550040 0.080461340 0.491050940 0.494568550 0.081141480 0.241346010 0.743806210 0.081578000 0.241559170 0.494276040 0.081039330 0.992130880 0.743852160 0.081253650 0.741866760 0.243836460 0.080730930 0.741603130 0.993906940 0.080819560 0.491680330 0.244023660 0.080787260 0.992357150 0.992857100 0.081227320 0.325872860 0.326218420 0.158364920 0.075036450 0.576165090 0.158467210 0.074141930 0.326228890 0.157749080 0.824789210 0.576094460 0.158043740 0.575530390 0.077128190 0.158470190 0.575254050 0.826437520 0.158392560 0.324894990 0.076834590 0.158315110 0.824786120 0.827204090 0.158477540 0.575125350 0.576310640 0.158644970 0.575847770 0.326978040 0.158549160 0.324597890 0.576618330 0.159502980 0.824748160 0.326508330 0.158697620 0.325211250 0.826889290 0.158652900 0.074912530 0.076242070 0.158366070 0.076255970 0.824530200 0.160182240 0.825590320 0.076706290 0.158429690 0.411539230 0.405747020 0.237732690 0.409439800 0.157890120 0.237646410 0.158806940 0.404869070 0.236103730 0.659126710 0.158879630 0.238073170 0.159208850 0.656214060 0.239010500 0.906973050 0.910680620 0.237746660 0.905704400 0.659266210 0.236546590 0.658030510 0.909575890 0.237605480 0.158700360 0.158238360 0.237540030 0.908040100 0.408722660 0.237675090 0.908581270 0.159296780 0.237868890 0.659030680 0.408772860 0.238874980 0.408771930 0.908789480 0.237634500 0.410261950 0.658695060 0.238132180 0.159189110 0.909892420 0.237983410 0.658212800 0.658984700 0.237764090 0.624922020 0.333408480 0.318060020 0.457494830 0.588371560 0.312036460 0.237258760 0.536996240 0.325310310 0.137151640 0.700386560 0.328825890 0.454663470 0.596217250 0.346296230 0.148877150 0.617268980 0.312866140 0.627178620 0.339275280 0.352147250 0.369937030 0.427168000 0.354763520 0.478837060 0.457267810 0.372328850 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) 0.65814322 0.66104666 0.00160066 0.40816303 0.91129283 0.00155308 0.40821533 0.66123892 0.00206276 0.15822082 0.91112763 0.00208892 0.90804753 0.41104475 0.00150122 0.90818451 0.16123020 0.00161708 0.65831528 0.41115609 0.00173039 0.15809932 0.16121905 0.00133153 0.90830401 0.91119531 0.00212063 0.90804266 0.66129527 0.00177449 0.65805325 0.91120237 0.00179061 0.15828873 0.66122492 0.00203721 0.65827669 0.16119176 0.00169129 0.40837419 0.41119708 0.00203997 0.40824125 0.16106216 0.00178018 0.15829039 0.41102528 0.00172150 0.74158657 0.74413095 0.08064452 0.74147080 0.49392416 0.08073654 0.49128771 0.74455764 0.08073287 0.99163928 0.49417371 0.08039960 0.49161038 0.99402178 0.08080306 0.24171943 0.24400317 0.08053443 0.24181693 0.99411106 0.08057084 0.99164498 0.24355004 0.08046134 0.49105094 0.49456855 0.08114148 0.24134601 0.74380621 0.08157800 0.24155917 0.49427604 0.08103933 0.99213088 0.74385216 0.08125365 0.74186676 0.24383646 0.08073093 0.74160313 0.99390694 0.08081956 0.49168033 0.24402366 0.08078726 0.99235715 0.99285710 0.08122732 0.32587286 0.32621842 0.15836492 0.07503645 0.57616509 0.15846721 0.07414193 0.32622889 0.15774908 0.82478921 0.57609446 0.15804374 0.57553039 0.07712819 0.15847019 0.57525405 0.82643752 0.15839256 0.32489499 0.07683459 0.15831511 0.82478612 0.82720409 0.15847754 0.57512535 0.57631064 0.15864497 0.57584777 0.32697804 0.15854916 0.32459789 0.57661833 0.15950298 0.82474816 0.32650833 0.15869762 0.32521125 0.82688929 0.15865290 0.07491253 0.07624207 0.15836607 0.07625597 0.82453020 0.16018224 0.82559032 0.07670629 0.15842969 0.41153923 0.40574702 0.23773269 0.40943980 0.15789012 0.23764641 0.15880694 0.40486907 0.23610373 0.65912671 0.15887963 0.23807317 0.15920885 0.65621406 0.23901050 0.90697305 0.91068062 0.23774666 0.90570440 0.65926621 0.23654659 0.65803051 0.90957589 0.23760548 0.15870036 0.15823836 0.23754003 0.90804010 0.40872266 0.23767509 0.90858127 0.15929678 0.23786889 0.65903068 0.40877286 0.23887498 0.40877193 0.90878948 0.23763450 0.41026195 0.65869506 0.23813218 0.15918911 0.90989242 0.23798341 0.65821280 0.65898470 0.23776409 0.62492202 0.33340848 0.31806002 0.45749483 0.58837156 0.31203646 0.23725876 0.53699624 0.32531031 0.13715164 0.70038656 0.32882589 0.45466347 0.59621725 0.34629623 0.14887715 0.61726898 0.31286614 0.62717862 0.33927528 0.35214725 0.36993703 0.42716800 0.35476352 0.47883706 0.45726781 0.37232885 position of ions in cartesian coordinates (Angst): 10.96124519 6.34706327 0.04650304 9.57696702 8.74981087 0.04512072 8.19138586 6.34890926 0.05992816 6.80496736 8.74822469 0.06068817 12.34603613 3.94666094 0.04361406 10.96272069 1.54805756 0.04698008 9.57789726 3.94772998 0.05027201 2.64654061 1.54795050 0.03868416 15.12143863 8.74887453 0.06160942 13.73323304 6.34945031 0.05155322 12.34697303 8.74894231 0.05202154 5.42039744 6.34877484 0.05918587 8.19180500 1.54768848 0.04913606 6.80705303 3.94812355 0.05926605 5.41896906 1.54644412 0.05171853 4.03344699 3.94647400 0.05001373 12.34694662 7.14480007 2.34291792 10.95865460 4.74243058 2.34559133 9.57427394 7.14889695 2.34548470 13.73363048 4.74482664 2.33580241 10.96074299 9.54413586 2.34752389 4.03253779 2.34280521 2.33971954 8.19180332 9.54499308 2.34077734 12.34437424 2.33845446 2.33759610 8.18584721 4.74861771 2.35735581 6.79903020 7.14168207 2.37003777 5.41813580 4.74580917 2.35438811 15.12316046 7.14212326 2.36061462 9.57669625 2.34120454 2.34542834 13.73175059 9.54303322 2.34800326 6.80394247 2.34300194 2.34706486 16.50601519 9.53295314 2.35984967 5.42129433 3.13219789 4.60088310 4.02586307 5.53206982 4.60385487 2.63043714 3.13229842 4.58299147 12.33790418 5.53139167 4.59155205 6.80840310 0.74054909 4.60394145 10.95909712 7.93506956 4.60168611 4.02800633 0.73773008 4.59943600 13.72988326 7.94242981 4.60415499 9.57110473 5.53346733 4.60901923 8.19695166 3.13949141 4.60623572 6.79523791 5.53642162 4.63394649 10.95388118 3.13498147 4.61054884 8.18940238 7.93940724 4.60924962 1.25319160 0.73204098 4.60091651 5.41618300 7.91675636 4.65368063 9.57845334 0.73649820 4.60276483 6.81193138 3.89579460 6.90670836 5.41467322 1.51598766 6.90420172 4.00504729 3.88736493 6.85938314 8.18841191 1.52548848 6.91660012 5.40282127 6.30066289 6.94383182 15.10382926 8.74393271 6.90711422 13.69606100 6.32996822 6.87224929 12.33770460 8.73332561 6.90301260 2.63668098 1.51933130 6.90111112 12.33308137 3.92436531 6.90503494 10.95640171 1.52949376 6.91066530 9.57261752 3.92484731 6.93989464 9.56984064 8.72577486 6.90385570 8.19997477 6.32448430 6.91831451 6.80885537 8.73636478 6.91399238 10.95058625 6.32726529 6.90762060 8.77667970 3.20123351 9.24041115 8.33380620 5.64927069 9.06541219 5.60727483 5.15598870 9.45104957 5.40314321 6.72478673 9.55318565 8.34590738 5.72460136 10.06074119 5.07238471 5.92673030 9.08951640 8.83422070 3.25756380 10.23072744 6.46943812 4.10146891 10.30673640 7.84365843 4.39047332 10.81705162 -------------------------------------------------------------------------------------------------------- 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 4545 (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) : 0.4233160E+04 (-0.2539463E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.068548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008466 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084933 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407171.97480479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36771191 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00228400 eigenvalues EBANDS = 2476.60623761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.16044621 eV energy without entropy = 4233.16273021 energy(sigma->0) = 4233.16120754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4337178E+04 (-0.3933884E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.068548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008466 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084933 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407171.97480479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36771191 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00131408 eigenvalues EBANDS = -1860.57293169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.01775317 eV energy without entropy = -104.01643909 energy(sigma->0) = -104.01731514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3227221E+03 (-0.3021339E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.068548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008466 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084933 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407171.97480479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36771191 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00933577 eigenvalues EBANDS = -2183.30565155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.73982318 eV energy without entropy = -426.74915895 energy(sigma->0) = -426.74293510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8514011E+01 (-0.8405138E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.068548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008466 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084933 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407171.97480479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36771191 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01263980 eigenvalues EBANDS = -2191.82296626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25383386 eV energy without entropy = -435.26647366 energy(sigma->0) = -435.25804713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.3010846E+00 (-0.3000324E+00) number of electron 674.0000010 magnetization 69.7858493 augmentation part 188.6971084 magnetization 54.6136416 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14245.068548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99325E+01 rms(broyden)= 0.99321E+01 rms(prec ) = 0.99991E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66084933 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407171.97480479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36771191 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01288486 eigenvalues EBANDS = -2192.12429594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55491848 eV energy without entropy = -435.56780334 energy(sigma->0) = -435.55921344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) : 0.5659155E+02 (-0.1141620E+02) number of electron 674.0000010 magnetization 66.4002217 augmentation part 198.5228722 magnetization 48.1345774 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.038218 electrons x Angstroem Tr[quadrupol] -14236.167852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.190007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67307E+01 rms(broyden)= 0.67305E+01 rms(prec ) = 0.69121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84234766 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406446.99009679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.76337810 PAW double counting = 52073.91747134 -50365.13516728 entropy T*S EENTRO = 0.00425297 eigenvalues EBANDS = -2778.01636721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.96336876 eV energy without entropy = -378.96762173 energy(sigma->0) = -378.96478642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9886 total energy-change (2. order) :-0.1147542E+03 (-0.1559776E+02) number of electron 674.0000010 magnetization 63.2748025 augmentation part 194.6151834 magnetization 52.7943149 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.502268 electrons x Angstroem Tr[quadrupol] -14260.338490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007380 eV added-field ion interaction -11.488581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89173E+01 rms(broyden)= 0.89171E+01 rms(prec ) = 0.99189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 1.4196 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15642175 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -407270.07910981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.99577202 PAW double counting = 57280.35496476 -55618.09448324 entropy T*S EENTRO = -0.00558389 eigenvalues EBANDS = -1997.69639709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.71760305 eV energy without entropy = -493.71201916 energy(sigma->0) = -493.71574175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9772 total energy-change (2. order) : 0.1111048E+03 (-0.5713338E+01) number of electron 674.0000011 magnetization 61.1478536 augmentation part 201.6001742 magnetization 46.4289266 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.182274 electrons x Angstroem Tr[quadrupol] -14247.665158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction 3.625392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30657E+01 rms(broyden)= 0.30654E+01 rms(prec ) = 0.35672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 1.9205 0.6282 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.27680293 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406667.29409851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.35097817 PAW double counting = 60466.40439535 -58838.82393928 entropy T*S EENTRO = 0.00968265 eigenvalues EBANDS = -2475.18742591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61279216 eV energy without entropy = -382.62247482 energy(sigma->0) = -382.61601971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.1268923E+03 (-0.4631636E+01) number of electron 674.0000010 magnetization 59.4636647 augmentation part 197.0140012 magnetization 47.1254484 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -3.227691 electrons x Angstroem Tr[quadrupol] -14244.681743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.304780 eV added-field ion interaction -6.416717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86986E+01 rms(broyden)= 0.86984E+01 rms(prec ) = 0.12002E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 2.1479 0.7273 0.3169 0.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93088588 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406622.66439235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26137280 PAW double counting = 61351.03960791 -59727.23343627 entropy T*S EENTRO = -0.00494581 eigenvalues EBANDS = -2631.48495585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -509.50505125 eV energy without entropy = -509.50010544 energy(sigma->0) = -509.50340265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) : 0.1251693E+03 (-0.2827445E+01) number of electron 674.0000011 magnetization 58.1722000 augmentation part 201.3765542 magnetization 40.6343557 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.567147 electrons x Angstroem Tr[quadrupol] -14249.474907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009410 eV added-field ion interaction 11.280423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33579E+01 rms(broyden)= 0.33575E+01 rms(prec ) = 0.38253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7496 2.2104 0.7641 0.3801 0.2875 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.92339621 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406735.24916775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52745731 PAW double counting = 62056.63711626 -60439.20125426 entropy T*S EENTRO = 0.00282125 eigenvalues EBANDS = -2409.62690927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33572782 eV energy without entropy = -384.33854907 energy(sigma->0) = -384.33666823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9761 total energy-change (2. order) : 0.8557296E+01 (-0.5948975E+00) number of electron 674.0000011 magnetization 57.3734701 augmentation part 201.2288054 magnetization 40.5929052 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.170875 electrons x Angstroem Tr[quadrupol] -14248.904724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000854 eV added-field ion interaction -3.908497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17265E+01 rms(broyden)= 0.17264E+01 rms(prec ) = 0.19457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7025 2.0121 0.7318 0.7318 0.3175 0.3175 0.1045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74303158 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406747.34984471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.47684915 PAW double counting = 62286.96755936 -60670.63990144 entropy T*S EENTRO = 0.00330046 eigenvalues EBANDS = -2370.63023841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.77843157 eV energy without entropy = -375.78173203 energy(sigma->0) = -375.77953172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.4261117E+01 (-0.4992099E+00) number of electron 674.0000011 magnetization 55.9661001 augmentation part 200.9363216 magnetization 39.5664905 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.252426 electrons x Angstroem Tr[quadrupol] -14247.757725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction -5.020694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13651E+01 rms(broyden)= 0.13650E+01 rms(prec ) = 0.14586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 2.0184 0.7695 0.7695 0.5617 0.3152 0.3152 0.1050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62982521 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406731.59674005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56010990 PAW double counting = 61832.37663425 -60209.61193481 entropy T*S EENTRO = -0.00654164 eigenvalues EBANDS = -2393.04171354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03954823 eV energy without entropy = -380.03300658 energy(sigma->0) = -380.03736768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) :-0.2813908E+01 (-0.1681126E+00) number of electron 674.0000011 magnetization 53.9540510 augmentation part 200.7448940 magnetization 38.2887106 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.140448 electrons x Angstroem Tr[quadrupol] -14248.531155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction -2.793471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13503E+01 rms(broyden)= 0.13503E+01 rms(prec ) = 0.14335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.1168 1.0628 0.6504 0.6504 0.3440 0.3440 0.1050 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85833520 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406759.22371997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40402249 PAW double counting = 61881.31876055 -60258.34958507 entropy T*S EENTRO = -0.00507617 eigenvalues EBANDS = -2368.50700591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85345644 eV energy without entropy = -382.84838027 energy(sigma->0) = -382.85176438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10020 total energy-change (2. order) :-0.4118165E+00 (-0.5244474E-01) number of electron 674.0000011 magnetization 51.8383104 augmentation part 200.5621166 magnetization 35.8917277 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.126261 electrons x Angstroem Tr[quadrupol] -14249.994613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -1.004443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94129E+00 rms(broyden)= 0.94127E+00 rms(prec ) = 0.97096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 2.1673 1.1133 0.6826 0.6826 0.5947 0.3168 0.3168 0.1050 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64747418 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406804.03758328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48903167 PAW double counting = 62078.39429693 -60457.26872278 entropy T*S EENTRO = -0.01047177 eigenvalues EBANDS = -2323.13011035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26527295 eV energy without entropy = -383.25480119 energy(sigma->0) = -383.26178237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.2966716E+01 (-0.5390261E-01) number of electron 674.0000011 magnetization 48.1125572 augmentation part 200.4901354 magnetization 32.4486745 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.175800 electrons x Angstroem Tr[quadrupol] -14250.492939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000904 eV added-field ion interaction -8.741828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89137E+00 rms(broyden)= 0.89135E+00 rms(prec ) = 0.92856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 2.1692 1.1177 1.1177 0.6375 0.6375 0.1050 0.3215 0.3215 0.3294 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90965077 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406833.85445457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33040904 PAW double counting = 62114.40861975 -60494.05408242 entropy T*S EENTRO = -0.00401049 eigenvalues EBANDS = -2285.61893342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.23198890 eV energy without entropy = -386.22797841 energy(sigma->0) = -386.23065207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.4801106E+01 (-0.1234767E+00) number of electron 674.0000011 magnetization 43.6451017 augmentation part 200.3762224 magnetization 28.8616292 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.175818 electrons x Angstroem Tr[quadrupol] -14251.844481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000904 eV added-field ion interaction -3.496985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80362E+00 rms(broyden)= 0.80361E+00 rms(prec ) = 0.86250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 2.0527 2.0527 1.1833 0.6327 0.5816 0.5816 0.3261 0.3261 0.1050 0.2655 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15449345 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406870.02613527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55398931 PAW double counting = 62005.57470831 -60384.85787456 entropy T*S EENTRO = -0.00444537 eigenvalues EBANDS = -2257.07864362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.03309529 eV energy without entropy = -391.02864992 energy(sigma->0) = -391.03161350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11962 total energy-change (2. order) :-0.5467898E+01 (-0.1976416E+00) number of electron 674.0000011 magnetization 36.9549308 augmentation part 200.2195767 magnetization 23.2511055 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.224108 electrons x Angstroem Tr[quadrupol] -14252.445068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001469 eV added-field ion interaction -10.475360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63472E+00 rms(broyden)= 0.63470E+00 rms(prec ) = 0.67289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8684 3.0589 2.6259 1.1093 0.7937 0.6223 0.6223 0.3688 0.3254 0.3254 0.1050 0.2560 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17555387 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406898.51786902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29644882 PAW double counting = 61777.02348842 -60154.54984132 entropy T*S EENTRO = -0.01378212 eigenvalues EBANDS = -2225.56580440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.50099331 eV energy without entropy = -396.48721119 energy(sigma->0) = -396.49639927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12676 total energy-change (2. order) :-0.6583741E+01 (-0.3776116E+00) number of electron 674.0000011 magnetization 34.8769784 augmentation part 200.0994371 magnetization 23.6580355 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.241107 electrons x Angstroem Tr[quadrupol] -14253.265913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001701 eV added-field ion interaction -12.708682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67245E+00 rms(broyden)= 0.67244E+00 rms(prec ) = 0.68868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 3.8334 2.4576 1.0102 0.9309 0.6056 0.6056 0.1050 0.4133 0.3364 0.3364 0.3405 0.2564 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.94200056 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406921.11501916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.47407816 PAW double counting = 61505.16577527 -59880.45268053 entropy T*S EENTRO = -0.02078391 eigenvalues EBANDS = -2205.72891708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.08473425 eV energy without entropy = -403.06395034 energy(sigma->0) = -403.07780628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.1399418E+01 (-0.4792612E-01) number of electron 674.0000011 magnetization 32.3042930 augmentation part 200.0709455 magnetization 21.9591132 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.258633 electrons x Angstroem Tr[quadrupol] -14253.345684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001957 eV added-field ion interaction -14.404094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65284E+00 rms(broyden)= 0.65284E+00 rms(prec ) = 0.67430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 4.3503 2.4104 0.9894 0.9894 0.6083 0.6083 0.4768 0.4768 0.1050 0.3123 0.3123 0.2819 0.2377 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.24633235 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406920.88448660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.66285319 PAW double counting = 61486.59360385 -59861.79506488 entropy T*S EENTRO = -0.01453744 eigenvalues EBANDS = -2204.94366548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.48415258 eV energy without entropy = -404.46961514 energy(sigma->0) = -404.47930676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.2193438E+01 (-0.6234245E-01) number of electron 674.0000011 magnetization 25.5481935 augmentation part 200.0427523 magnetization 16.0226186 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.265774 electrons x Angstroem Tr[quadrupol] -14253.433599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002066 eV added-field ion interaction -13.215879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61115E+00 rms(broyden)= 0.61114E+00 rms(prec ) = 0.64053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 6.3820 2.2769 1.0603 1.0603 0.9223 0.6618 0.6618 0.6056 0.3503 0.3228 0.3228 0.1050 0.2561 0.2074 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.43443738 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406916.25952115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00651170 PAW double counting = 61476.76918307 -59851.97667515 entropy T*S EENTRO = -0.00514081 eigenvalues EBANDS = -2211.29719788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.67759039 eV energy without entropy = -406.67244959 energy(sigma->0) = -406.67587679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13450 total energy-change (2. order) :-0.3848580E+01 (-0.2439985E+00) number of electron 674.0000011 magnetization 21.4186305 augmentation part 200.0218690 magnetization 14.3728933 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.274222 electrons x Angstroem Tr[quadrupol] -14253.439438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002200 eV added-field ion interaction -13.635961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57696E+00 rms(broyden)= 0.57694E+00 rms(prec ) = 0.59689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 8.2944 2.1886 1.3555 1.3555 0.9399 0.6572 0.6572 0.6042 0.1050 0.3888 0.3232 0.3232 0.2865 0.2604 0.2070 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01422204 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406896.29465640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90855021 PAW double counting = 61464.22433085 -59839.62718842 entropy T*S EENTRO = -0.02607921 eigenvalues EBANDS = -2231.37616221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52617070 eV energy without entropy = -410.50009148 energy(sigma->0) = -410.51747763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.1906634E+01 (-0.7108149E-01) number of electron 674.0000011 magnetization 19.5543068 augmentation part 200.0022962 magnetization 14.6939291 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.226629 electrons x Angstroem Tr[quadrupol] -14253.430710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001503 eV added-field ion interaction -9.240828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58860E+00 rms(broyden)= 0.58858E+00 rms(prec ) = 0.59531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 8.9251 2.1952 1.4275 1.4275 0.8950 0.6632 0.6632 0.6154 0.3918 0.3234 0.3234 0.1050 0.2602 0.2602 0.2159 0.2070 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41005236 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406874.84828873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06377076 PAW double counting = 61468.84606747 -59844.55076963 entropy T*S EENTRO = -0.02973348 eigenvalues EBANDS = -2256.97471573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43280454 eV energy without entropy = -412.40307106 energy(sigma->0) = -412.42289338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.1086537E+01 (-0.1230138E-01) number of electron 674.0000011 magnetization 18.6931798 augmentation part 200.0104932 magnetization 14.7199430 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.220356 electrons x Angstroem Tr[quadrupol] -14253.259315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction -8.327584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58149E+00 rms(broyden)= 0.58149E+00 rms(prec ) = 0.58513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 8.9496 2.1972 1.4286 1.4286 0.8943 0.6636 0.6636 0.6159 0.3908 0.3232 0.3232 0.1050 0.2593 0.2593 0.2063 0.2063 0.1764 0.0368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32337901 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406862.59601753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94414346 PAW double counting = 61447.60295745 -59823.29396191 entropy T*S EENTRO = -0.02234856 eigenvalues EBANDS = -2270.12830584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51934147 eV energy without entropy = -413.49699292 energy(sigma->0) = -413.51189196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.4188303E+00 (-0.3563127E-02) number of electron 674.0000011 magnetization 17.1113456 augmentation part 200.0165935 magnetization 13.5130271 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221329 electrons x Angstroem Tr[quadrupol] -14253.144595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction -8.364361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57667E+00 rms(broyden)= 0.57667E+00 rms(prec ) = 0.58043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0632 9.2383 2.2069 1.4304 1.4304 0.9134 0.6644 0.6644 0.6166 0.3818 0.3818 0.3921 0.3232 0.3232 0.1050 0.2750 0.2649 0.2070 0.1998 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28658874 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406857.29189915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.52575587 PAW double counting = 61429.76114921 -59805.36691542 entropy T*S EENTRO = -0.01883443 eigenvalues EBANDS = -2275.48482906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93817178 eV energy without entropy = -413.91933735 energy(sigma->0) = -413.93189364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.2852893E+00 (-0.4686868E-02) number of electron 674.0000011 magnetization 13.8195114 augmentation part 200.0144519 magnetization 10.8812577 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219521 electrons x Angstroem Tr[quadrupol] -14253.000027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001410 eV added-field ion interaction -8.296033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57848E+00 rms(broyden)= 0.57848E+00 rms(prec ) = 0.58297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 10.2497 2.2106 1.4070 1.4070 0.8945 0.8945 0.9614 0.6595 0.6595 0.6213 0.4178 0.1050 0.3249 0.3249 0.2943 0.2943 0.2524 0.2069 0.1908 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35494059 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406849.75453609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22657384 PAW double counting = 61410.73935017 -59786.29589256 entropy T*S EENTRO = -0.01004948 eigenvalues EBANDS = -2283.13466004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22346111 eV energy without entropy = -414.21341164 energy(sigma->0) = -414.22011129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12177 total energy-change (2. order) :-0.4781926E+00 (-0.1260788E-01) number of electron 674.0000011 magnetization 9.0055486 augmentation part 200.0171285 magnetization 7.0518017 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200832 electrons x Angstroem Tr[quadrupol] -14252.723097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction -7.589729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51844E+00 rms(broyden)= 0.51843E+00 rms(prec ) = 0.52251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 12.6952 2.1650 1.7325 1.7325 1.1487 1.1487 0.8276 0.6633 0.6633 0.6238 0.5431 0.1050 0.3754 0.3235 0.3235 0.3311 0.2543 0.2543 0.2069 0.1914 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06147420 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406834.97017652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69882401 PAW double counting = 61388.84524855 -59764.44810144 entropy T*S EENTRO = 0.00973713 eigenvalues EBANDS = -2298.54947204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70165366 eV energy without entropy = -414.71139079 energy(sigma->0) = -414.70489937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12447 total energy-change (2. order) :-0.4616582E+00 (-0.1342178E-01) number of electron 674.0000011 magnetization 7.1332113 augmentation part 200.0375581 magnetization 5.7650486 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.158616 electrons x Angstroem Tr[quadrupol] -14252.051231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction -4.574580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37085E+00 rms(broyden)= 0.37085E+00 rms(prec ) = 0.38099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 14.7041 2.0825 1.7831 1.7831 1.3005 1.3005 0.7300 0.7300 0.7296 0.6141 0.6141 0.4968 0.1050 0.3236 0.3236 0.3605 0.2972 0.2585 0.2448 0.2069 0.1913 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07706744 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406805.31982667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04082874 PAW double counting = 61396.08563030 -59772.08402821 entropy T*S EENTRO = 0.00966001 eigenvalues EBANDS = -2330.62345593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16331188 eV energy without entropy = -415.17297188 energy(sigma->0) = -415.16653188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.3989105E+00 (-0.5006605E-02) number of electron 674.0000011 magnetization 6.6596317 augmentation part 200.0644885 magnetization 5.6114653 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.148575 electrons x Angstroem Tr[quadrupol] -14251.394367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction -3.841695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36612E+00 rms(broyden)= 0.36611E+00 rms(prec ) = 0.38776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 16.1768 2.0000 1.8078 1.8078 1.4672 1.4672 0.8369 0.8369 0.7321 0.6312 0.6312 0.5260 0.3669 0.3237 0.3237 0.1050 0.3020 0.2654 0.2524 0.2073 0.1909 0.2026 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81004207 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406779.91863828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45069425 PAW double counting = 61443.57414634 -59820.14149970 entropy T*S EENTRO = 0.00792515 eigenvalues EBANDS = -2355.99570468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56222241 eV energy without entropy = -415.57014756 energy(sigma->0) = -415.56486412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.4468435E+00 (-0.4064248E-02) number of electron 674.0000011 magnetization 6.1443243 augmentation part 200.1022787 magnetization 5.0650554 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.142998 electrons x Angstroem Tr[quadrupol] -14250.808972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction -2.417542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25817E+00 rms(broyden)= 0.25817E+00 rms(prec ) = 0.27448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 18.9498 2.0344 2.0344 1.8292 1.6771 1.6771 0.9251 0.9251 0.6423 0.6423 0.6792 0.6104 0.4615 0.3687 0.3238 0.3238 0.1050 0.3140 0.2568 0.2494 0.2069 0.1913 0.1673 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23424317 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406755.06536813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79160759 PAW double counting = 61504.78535946 -59881.99434696 entropy T*S EENTRO = 0.00763815 eigenvalues EBANDS = -2381.41901158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00906586 eV energy without entropy = -416.01670401 energy(sigma->0) = -416.01161191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.5345775E+00 (-0.3944734E-02) number of electron 674.0000011 magnetization 4.9229216 augmentation part 200.1620510 magnetization 3.8736223 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.119742 electrons x Angstroem Tr[quadrupol] -14249.962775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -0.952578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19072E+00 rms(broyden)= 0.19072E+00 rms(prec ) = 0.20057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 20.7475 2.1465 2.1465 1.9122 1.9122 1.5501 0.9593 0.9593 0.6571 0.6571 0.6436 0.6436 0.5609 0.1050 0.4051 0.3238 0.3238 0.3363 0.3067 0.2581 0.2480 0.2069 0.1913 0.1674 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69938549 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406722.51726711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98725174 PAW double counting = 61569.63253378 -59947.65064466 entropy T*S EENTRO = 0.00818926 eigenvalues EBANDS = -2414.35390434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54364340 eV energy without entropy = -416.55183266 energy(sigma->0) = -416.54637315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.3043425E+00 (-0.1939747E-02) number of electron 674.0000011 magnetization 3.9198572 augmentation part 200.1990344 magnetization 3.0954253 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.096247 electrons x Angstroem Tr[quadrupol] -14249.305536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -0.478506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13559E+00 rms(broyden)= 0.13559E+00 rms(prec ) = 0.14108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 21.6738 2.1086 2.1086 2.0639 2.0639 1.4896 0.9637 0.9637 0.7139 0.7139 0.6655 0.6655 0.5811 0.4689 0.1050 0.3238 0.3238 0.3593 0.3131 0.2853 0.2572 0.2487 0.2069 0.1913 0.1673 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17360652 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406698.06456739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48429761 PAW double counting = 61593.11375812 -59971.57073562 entropy T*S EENTRO = 0.00609971 eigenvalues EBANDS = -2438.64125729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84798590 eV energy without entropy = -416.85408561 energy(sigma->0) = -416.85001913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.1825392E+00 (-0.1244270E-02) number of electron 674.0000011 magnetization 3.1249206 augmentation part 200.2252856 magnetization 2.5130591 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.047125 electrons x Angstroem Tr[quadrupol] -14248.767561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.062127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10792E+00 rms(broyden)= 0.10792E+00 rms(prec ) = 0.11710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 22.1474 2.4344 2.4344 1.8402 1.8402 1.4701 0.9746 0.9746 0.7994 0.7994 0.6490 0.6490 0.5797 0.5203 0.1050 0.3815 0.3238 0.3238 0.3283 0.3071 0.2577 0.2495 0.2069 0.2231 0.1913 0.1673 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59019109 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406682.16642444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18184270 PAW double counting = 61603.81499461 -59982.52226613 entropy T*S EENTRO = 0.00344287 eigenvalues EBANDS = -2452.58311826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03052512 eV energy without entropy = -417.03396800 energy(sigma->0) = -417.03167275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.9454649E-01 (-0.8287025E-03) number of electron 674.0000011 magnetization 2.3168122 augmentation part 200.2411781 magnetization 1.8762458 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.024486 electrons x Angstroem Tr[quadrupol] -14248.396570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.436772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88442E-01 rms(broyden)= 0.88440E-01 rms(prec ) = 0.94080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 22.4361 2.5713 2.5713 1.7713 1.7713 1.4654 1.0492 1.0492 0.8032 0.8032 0.6476 0.6476 0.5760 0.5760 0.4648 0.1050 0.3238 0.3238 0.3567 0.3076 0.2955 0.2576 0.2478 0.2069 0.1913 0.1673 0.1714 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21559395 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406669.55484164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99922066 PAW double counting = 61614.38920958 -59993.29976816 entropy T*S EENTRO = 0.00169180 eigenvalues EBANDS = -2465.52699024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12507161 eV energy without entropy = -417.12676340 energy(sigma->0) = -417.12563554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) :-0.9388046E-01 (-0.7120653E-03) number of electron 674.0000011 magnetization 1.6218724 augmentation part 200.2478942 magnetization 1.3514938 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.021992 electrons x Angstroem Tr[quadrupol] -14247.925939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.421660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81062E-01 rms(broyden)= 0.81060E-01 rms(prec ) = 0.86604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 22.7743 2.7038 2.7038 1.6435 1.6435 1.5561 1.2194 1.2194 0.7775 0.7775 0.7373 0.6492 0.6492 0.5958 0.5958 0.1050 0.3886 0.3237 0.3237 0.3432 0.3099 0.2655 0.2565 0.2486 0.2069 0.1913 0.1723 0.1675 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23070871 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406655.81057478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83985815 PAW double counting = 61619.20229750 -59998.21319635 entropy T*S EENTRO = -0.00055844 eigenvalues EBANDS = -2479.11829931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21895206 eV energy without entropy = -417.21839363 energy(sigma->0) = -417.21876592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) :-0.7729934E-01 (-0.7551981E-03) number of electron 674.0000011 magnetization 0.7603624 augmentation part 200.2417418 magnetization 0.6350745 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.029473 electrons x Angstroem Tr[quadrupol] -14247.518838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.905287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60957E-01 rms(broyden)= 0.60955E-01 rms(prec ) = 0.65070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.3845 2.8521 2.8521 2.0915 1.3998 1.3998 1.1788 1.1418 1.1418 0.8135 0.8135 0.6520 0.6520 0.5924 0.5924 0.4885 0.1050 0.3237 0.3237 0.3639 0.3236 0.3094 0.2604 0.2542 0.2481 0.2069 0.1913 0.1718 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74707086 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406644.88807406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76004283 PAW double counting = 61604.59032302 -59983.40673688 entropy T*S EENTRO = -0.00060318 eigenvalues EBANDS = -2489.74908643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29625140 eV energy without entropy = -417.29564822 energy(sigma->0) = -417.29605034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.7035540E-01 (-0.8263387E-03) number of electron 674.0000011 magnetization -0.2514036 augmentation part 200.2377460 magnetization -0.1989805 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.026298 electrons x Angstroem Tr[quadrupol] -14247.101474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.621572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50538E-01 rms(broyden)= 0.50536E-01 rms(prec ) = 0.52135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 24.0841 3.0120 3.0120 2.1770 1.5413 1.5413 1.5862 1.1043 1.1043 0.8408 0.8408 0.6521 0.6521 0.6529 0.5833 0.5833 0.1050 0.4037 0.3238 0.3238 0.3584 0.3114 0.3114 0.2575 0.2479 0.2479 0.2069 0.1913 0.1717 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03079112 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406631.70140531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67385480 PAW double counting = 61592.52575446 -59971.18606631 entropy T*S EENTRO = -0.00077656 eigenvalues EBANDS = -2503.35957144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36660680 eV energy without entropy = -417.36583024 energy(sigma->0) = -417.36634795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) :-0.1002734E+00 (-0.1340837E-02) number of electron 674.0000011 magnetization -0.4672109 augmentation part 200.2369708 magnetization -0.2236410 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.031659 electrons x Angstroem Tr[quadrupol] -14246.567962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.857667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63148E-01 rms(broyden)= 0.63147E-01 rms(prec ) = 0.65937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 24.2797 3.8389 2.4440 2.4440 1.5285 1.5285 1.6190 1.2054 1.2054 0.8464 0.8464 0.6523 0.6523 0.6394 0.6022 0.6022 0.4470 0.1050 0.3237 0.3237 0.3562 0.3562 0.3137 0.2912 0.2584 0.2476 0.2458 0.2069 0.1913 0.1717 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79468655 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406615.43567499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53654525 PAW double counting = 61593.48128009 -59972.10505895 entropy T*S EENTRO = -0.00018671 eigenvalues EBANDS = -2519.38928393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46688024 eV energy without entropy = -417.46669353 energy(sigma->0) = -417.46681800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) :-0.4413454E-01 (-0.4116703E-03) number of electron 674.0000011 magnetization -0.4690298 augmentation part 200.2363331 magnetization -0.1972843 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.040080 electrons x Angstroem Tr[quadrupol] -14246.381008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -2.232206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60774E-01 rms(broyden)= 0.60773E-01 rms(prec ) = 0.63380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 24.3408 4.6558 2.5053 2.5053 1.6424 1.4692 1.4692 1.3083 1.3083 0.8729 0.8729 0.6561 0.6561 0.6456 0.6456 0.5762 0.5762 0.3917 0.3673 0.3237 0.3237 0.1050 0.3093 0.3093 0.2580 0.2482 0.2482 0.2069 0.1913 0.1875 0.1717 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42012974 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406609.98223114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48920567 PAW double counting = 61593.14489066 -59971.73336094 entropy T*S EENTRO = 0.00024282 eigenvalues EBANDS = -2524.50070404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51101478 eV energy without entropy = -417.51125760 energy(sigma->0) = -417.51109572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.7017052E-01 (-0.5928689E-03) number of electron 674.0000011 magnetization -0.2876734 augmentation part 200.2340028 magnetization -0.0405027 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.054436 electrons x Angstroem Tr[quadrupol] -14246.223036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -2.869318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46664E-01 rms(broyden)= 0.46664E-01 rms(prec ) = 0.48314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 24.2898 5.1992 2.6235 2.6235 1.4731 1.4731 1.5705 1.3709 1.3709 0.9017 0.9017 0.6582 0.6582 0.6826 0.6826 0.5654 0.5654 0.4629 0.1050 0.3237 0.3237 0.3687 0.3618 0.3082 0.3021 0.2579 0.2482 0.2469 0.2069 0.1913 0.1717 0.1672 0.1672 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78297891 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406605.91595519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43318610 PAW double counting = 61590.94371154 -59969.45023929 entropy T*S EENTRO = 0.00018570 eigenvalues EBANDS = -2528.02586551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58118530 eV energy without entropy = -417.58137100 energy(sigma->0) = -417.58124720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.5462061E-01 (-0.5763907E-03) number of electron 674.0000011 magnetization -0.2183312 augmentation part 200.2298318 magnetization -0.0401691 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.070286 electrons x Angstroem Tr[quadrupol] -14246.127540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -3.495051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28231E-01 rms(broyden)= 0.28231E-01 rms(prec ) = 0.28835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 24.3614 5.9572 2.6439 2.6439 1.4630 1.4630 1.5623 1.5623 1.4665 0.9166 0.9166 0.7503 0.7503 0.6562 0.6562 0.6013 0.6013 0.5932 0.1050 0.4021 0.3237 0.3237 0.3671 0.3113 0.3113 0.2767 0.2579 0.2470 0.2470 0.2069 0.1913 0.1717 0.1674 0.1674 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15718801 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406603.95377914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40556508 PAW double counting = 61587.55928303 -59965.96476104 entropy T*S EENTRO = 0.00000841 eigenvalues EBANDS = -2529.49012270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63580591 eV energy without entropy = -417.63581432 energy(sigma->0) = -417.63580871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.6038242E-01 (-0.4187329E-03) number of electron 674.0000011 magnetization -0.2378313 augmentation part 200.2278174 magnetization -0.1077733 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.085259 electrons x Angstroem Tr[quadrupol] -14246.030346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -3.985205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20464E-01 rms(broyden)= 0.20463E-01 rms(prec ) = 0.21713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5643 24.5454 7.1092 2.7043 2.7043 1.8127 1.8127 1.4698 1.4698 1.2714 0.9105 0.9105 0.8093 0.8093 0.6551 0.6551 0.6728 0.6728 0.5916 0.5182 0.1050 0.3237 0.3237 0.3853 0.3645 0.3105 0.3105 0.2660 0.2578 0.2486 0.2454 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66696507 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406601.54792491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35275222 PAW double counting = 61589.25398215 -59967.64698295 entropy T*S EENTRO = -0.00023130 eigenvalues EBANDS = -2531.42556106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69618833 eV energy without entropy = -417.69595703 energy(sigma->0) = -417.69611123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) :-0.5805739E-01 (-0.2908491E-03) number of electron 674.0000011 magnetization -0.2211211 augmentation part 200.2278268 magnetization -0.1102676 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.095541 electrons x Angstroem Tr[quadrupol] -14245.954131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -4.180752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18341E-01 rms(broyden)= 0.18341E-01 rms(prec ) = 0.20380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 24.7058 8.7481 2.8883 2.8883 1.8807 1.8807 1.5095 1.5095 1.2051 0.9872 0.9872 0.7839 0.7839 0.6559 0.6559 0.7720 0.7275 0.5955 0.5955 0.1050 0.3949 0.3237 0.3237 0.3675 0.3341 0.3077 0.3077 0.2618 0.2570 0.2485 0.2452 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.47136377 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.23308638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29269122 PAW double counting = 61591.18200419 -59969.59328547 entropy T*S EENTRO = -0.00020094 eigenvalues EBANDS = -2533.52454455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75424572 eV energy without entropy = -417.75404478 energy(sigma->0) = -417.75417874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.9582222E-01 (-0.3792821E-03) number of electron 674.0000011 magnetization -0.1161848 augmentation part 200.2294926 magnetization -0.0345636 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.105881 electrons x Angstroem Tr[quadrupol] -14245.892320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -4.317315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14092E-01 rms(broyden)= 0.14091E-01 rms(prec ) = 0.14816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6259 24.5578 10.2297 3.0332 3.0332 2.1411 1.5256 1.5256 1.4540 1.4540 1.0295 1.0295 1.0330 0.7827 0.7827 0.6558 0.6558 0.6381 0.6128 0.6128 0.4966 0.1050 0.3883 0.3681 0.3237 0.3237 0.3130 0.3130 0.2907 0.2584 0.2537 0.2489 0.2445 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33474045 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406597.26618484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19786676 PAW double counting = 61592.59027653 -59971.01913073 entropy T*S EENTRO = -0.00024503 eigenvalues EBANDS = -2535.33820354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85006794 eV energy without entropy = -417.84982291 energy(sigma->0) = -417.84998627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.5500710E-01 (-0.1111241E-03) number of electron 674.0000011 magnetization -0.0312639 augmentation part 200.2300873 magnetization 0.0127984 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.114133 electrons x Angstroem Tr[quadrupol] -14245.916397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -3.972714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87849E-02 rms(broyden)= 0.87844E-02 rms(prec ) = 0.92472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 24.4014 11.2832 3.1280 3.1280 2.3759 1.5179 1.5179 1.5314 1.5314 1.0362 1.0362 1.0365 0.8102 0.8102 0.6556 0.6556 0.6393 0.6393 0.6041 0.5490 0.1050 0.3949 0.3237 0.3237 0.3714 0.3601 0.3107 0.3107 0.2733 0.2580 0.2520 0.2487 0.2447 0.2069 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67928842 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406597.24361100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14704027 PAW double counting = 61594.42848020 -59972.87802135 entropy T*S EENTRO = -0.00026949 eigenvalues EBANDS = -2535.68879454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90507504 eV energy without entropy = -417.90480556 energy(sigma->0) = -417.90498521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.1828438E-01 (-0.3570462E-04) number of electron 674.0000011 magnetization -0.0156099 augmentation part 200.2310743 magnetization 0.0017030 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.119580 electrons x Angstroem Tr[quadrupol] -14245.940646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -3.805545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49087E-02 rms(broyden)= 0.49082E-02 rms(prec ) = 0.53666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 24.3804 11.6283 3.1683 3.1683 2.4327 1.6182 1.6182 1.5126 1.5126 1.0631 1.0342 1.0342 0.8249 0.8249 0.6559 0.6559 0.6625 0.6625 0.6156 0.5491 0.5491 0.1050 0.3912 0.3712 0.3237 0.3237 0.3344 0.3082 0.3082 0.2069 0.2697 0.2579 0.2481 0.2481 0.2436 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84641959 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406597.70587349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13026979 PAW double counting = 61596.06155543 -59974.53822548 entropy T*S EENTRO = -0.00033948 eigenvalues EBANDS = -2535.36797823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92335942 eV energy without entropy = -417.92301994 energy(sigma->0) = -417.92324626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8993 total energy-change (2. order) :-0.3394145E-02 (-0.9726609E-05) number of electron 674.0000011 magnetization -0.0047172 augmentation part 200.2317844 magnetization 0.0066431 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.122260 electrons x Angstroem Tr[quadrupol] -14245.964114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction -3.526052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34929E-02 rms(broyden)= 0.34927E-02 rms(prec ) = 0.40993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6178 24.3548 11.8619 3.1804 3.1804 2.4475 1.7632 1.7632 1.5064 1.5064 1.1946 1.0699 1.0699 0.8441 0.8441 0.6559 0.6559 0.7103 0.7103 0.6703 0.5894 0.5894 0.1050 0.3937 0.3937 0.3237 0.3237 0.3616 0.3132 0.3132 0.3014 0.2069 0.2646 0.2578 0.2484 0.2473 0.2432 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12589440 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406597.98122653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12656360 PAW double counting = 61596.18412454 -59974.67232861 entropy T*S EENTRO = -0.00035956 eigenvalues EBANDS = -2535.36023385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92675357 eV energy without entropy = -417.92639401 energy(sigma->0) = -417.92663372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8764 total energy-change (2. order) :-0.1428434E-02 (-0.7452646E-05) number of electron 674.0000011 magnetization 0.0066493 augmentation part 200.2319576 magnetization 0.0130563 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.124923 electrons x Angstroem Tr[quadrupol] -14246.012169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -2.857412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23222E-02 rms(broyden)= 0.23220E-02 rms(prec ) = 0.24893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 24.3107 11.9521 3.1870 3.1870 2.5106 1.8705 1.8705 1.5046 1.5046 1.2724 1.1116 1.1116 0.8637 0.8637 0.7321 0.7321 0.6559 0.6559 0.6898 0.6052 0.6052 0.4921 0.1050 0.3953 0.3237 0.3237 0.3767 0.3619 0.3120 0.3120 0.2970 0.2069 0.2646 0.2578 0.2478 0.2478 0.2432 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79451427 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406598.52178683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12650949 PAW double counting = 61595.24073327 -59973.73130096 entropy T*S EENTRO = -0.00037085 eigenvalues EBANDS = -2535.48729282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92818200 eV energy without entropy = -417.92781115 energy(sigma->0) = -417.92805838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7353 total energy-change (2. order) :-0.2923932E-03 (-0.1906240E-05) number of electron 674.0000011 magnetization 0.0201724 augmentation part 200.2318188 magnetization 0.0229394 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.128512 electrons x Angstroem Tr[quadrupol] -14245.778255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -7.540659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29177E-02 rms(broyden)= 0.29175E-02 rms(prec ) = 0.40045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5890 24.2818 12.0292 3.0396 3.0396 2.7415 1.9499 1.9499 1.5078 1.5078 1.3654 1.1432 1.1432 0.8760 0.8760 0.7988 0.7988 0.6557 0.6557 0.6623 0.6282 0.6282 0.5653 0.1050 0.4076 0.3759 0.3759 0.3237 0.3237 0.3354 0.3084 0.3084 0.2895 0.2069 0.2627 0.2576 0.2483 0.2468 0.2430 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11124053 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406598.88999251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12688044 PAW double counting = 61595.18362508 -59973.67897989 entropy T*S EENTRO = -0.00039181 eigenvalues EBANDS = -2530.43166868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92847439 eV energy without entropy = -417.92808259 energy(sigma->0) = -417.92834379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7097 total energy-change (2. order) :-0.3227141E-03 (-0.1578394E-05) number of electron 674.0000011 magnetization 0.0172189 augmentation part 200.2315205 magnetization 0.0157593 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.133005 electrons x Angstroem Tr[quadrupol] -14245.662187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction -10.185367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33302E-02 rms(broyden)= 0.33301E-02 rms(prec ) = 0.48664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5760 24.3045 12.0684 2.8522 2.8522 2.7657 2.7657 1.5081 1.5081 1.5062 1.5062 1.1242 1.0509 1.0509 0.9959 0.8445 0.8445 0.6558 0.6558 0.6655 0.6655 0.5919 0.5919 0.5415 0.1050 0.3905 0.3905 0.3237 0.3237 0.3617 0.3146 0.3099 0.3064 0.2069 0.2756 0.2619 0.2579 0.2476 0.2476 0.2428 0.1913 0.1717 0.1674 0.1674 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.46649907 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.34396749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12842102 PAW double counting = 61594.83150292 -59973.32643545 entropy T*S EENTRO = -0.00039404 eigenvalues EBANDS = -2527.33523559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92879711 eV energy without entropy = -417.92840306 energy(sigma->0) = -417.92866576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6655 total energy-change (2. order) :-0.3614586E-03 (-0.7157294E-06) number of electron 674.0000011 magnetization 0.0080648 augmentation part 200.2315770 magnetization 0.0066932 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.133928 electrons x Angstroem Tr[quadrupol] -14245.626588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -11.055214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13785E-02 rms(broyden)= 0.13781E-02 rms(prec ) = 0.15586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 24.1953 12.0557 3.8978 2.4611 2.1931 2.1931 1.4951 1.4951 1.4066 1.4066 0.8917 0.8917 0.8506 0.7296 0.7296 0.6057 0.6057 0.5734 0.4620 0.4620 0.0853 0.4090 0.3952 0.3561 0.1717 0.1674 0.1674 0.1649 0.1913 0.2070 0.3215 0.3054 0.3054 0.2871 0.2688 0.2431 0.2468 0.2502 0.2588 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59664410 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.54340551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12883447 PAW double counting = 61594.45304159 -59972.94593443 entropy T*S EENTRO = -0.00038296 eigenvalues EBANDS = -2526.26876827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92915857 eV energy without entropy = -417.92877561 energy(sigma->0) = -417.92903091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6702 total energy-change (2. order) :-0.3976433E-03 (-0.7062296E-06) number of electron 674.0000011 magnetization 0.0048724 augmentation part 200.2318703 magnetization 0.0052339 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.134403 electrons x Angstroem Tr[quadrupol] -14245.608761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -11.495436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10646E-02 rms(broyden)= 0.10643E-02 rms(prec ) = 0.12947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5924 24.1960 12.0383 3.9596 2.4814 2.2231 2.2231 1.4955 1.4955 1.4263 1.4263 0.9567 0.8815 0.8815 0.7221 0.7221 0.5912 0.5802 0.5802 0.4932 0.4932 0.0758 0.4576 0.3910 0.3612 0.3475 0.3231 0.1717 0.1674 0.1674 0.1649 0.1913 0.2070 0.3091 0.2987 0.2700 0.2645 0.2431 0.2459 0.2527 0.2564 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15641902 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.67327623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12768684 PAW double counting = 61594.55577241 -59973.05381679 entropy T*S EENTRO = -0.00038637 eigenvalues EBANDS = -2525.69276753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92955621 eV energy without entropy = -417.92916984 energy(sigma->0) = -417.92942742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4706 total energy-change (2. order) :-0.1213221E-03 (-0.1444855E-06) number of electron 674.0000011 magnetization -0.0002832 augmentation part 200.2317762 magnetization 0.0009188 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.134699 electrons x Angstroem Tr[quadrupol] -14245.609356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction -11.520780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80099E-03 rms(broyden)= 0.80073E-03 rms(prec ) = 0.98597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 24.2225 12.0037 4.0335 2.5025 2.1456 2.1456 1.9906 1.4925 1.4925 1.1825 1.1825 0.8798 0.8798 0.7378 0.7378 0.6446 0.6446 0.6061 0.6061 0.5460 0.4933 0.0847 0.3893 0.3893 0.3538 0.1717 0.1649 0.1674 0.1674 0.1913 0.2070 0.3238 0.3178 0.3033 0.2884 0.2687 0.2687 0.2571 0.2552 0.2432 0.2477 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.13107269 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.80866225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12806203 PAW double counting = 61594.39321549 -59972.89049219 entropy T*S EENTRO = -0.00038625 eigenvalues EBANDS = -2525.53329949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92967753 eV energy without entropy = -417.92929128 energy(sigma->0) = -417.92954878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4829 total energy-change (2. order) :-0.2535845E-03 (-0.1063176E-06) number of electron 674.0000011 magnetization -0.0041038 augmentation part 200.2317072 magnetization -0.0017082 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.134941 electrons x Angstroem Tr[quadrupol] -14245.608263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -11.541442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63658E-03 rms(broyden)= 0.63625E-03 rms(prec ) = 0.74795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 24.2363 11.9706 4.2345 2.8639 2.4164 2.0520 2.0520 1.4925 1.4925 1.2833 1.2833 0.9351 0.9351 0.7704 0.7704 0.6485 0.6485 0.6333 0.6333 0.5339 0.0846 0.4931 0.4218 0.3905 0.3905 0.3590 0.1717 0.1649 0.1674 0.1674 0.1913 0.2070 0.3230 0.3136 0.3046 0.2859 0.2685 0.2685 0.2569 0.2551 0.2431 0.2480 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.11040810 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406599.93884271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12828305 PAW double counting = 61594.28684011 -59972.78361731 entropy T*S EENTRO = -0.00038500 eigenvalues EBANDS = -2525.38342980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92993112 eV energy without entropy = -417.92954612 energy(sigma->0) = -417.92980278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.3849059E-03 (-0.2040053E-06) number of electron 674.0000011 magnetization -0.0024326 augmentation part 200.2316234 magnetization 0.0005811 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.135274 electrons x Angstroem Tr[quadrupol] -14245.605983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -11.569937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52454E-03 rms(broyden)= 0.52414E-03 rms(prec ) = 0.56994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 24.2361 11.9619 4.6981 3.2373 2.2585 2.0784 2.0784 1.5037 1.5037 1.3648 1.3648 0.9184 0.9184 0.9111 0.7361 0.7361 0.6421 0.6421 0.6161 0.6161 0.5324 0.4949 0.0884 0.3958 0.3958 0.3581 0.3581 0.1717 0.1649 0.1674 0.1674 0.3227 0.1913 0.2070 0.3078 0.3024 0.2783 0.2669 0.2669 0.2562 0.2562 0.2431 0.2456 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.08191042 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.11442926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12855562 PAW double counting = 61594.22872287 -59972.72540109 entropy T*S EENTRO = -0.00038745 eigenvalues EBANDS = -2525.18009958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93031602 eV energy without entropy = -417.92992857 energy(sigma->0) = -417.93018687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4894 total energy-change (2. order) :-0.3061407E-03 (-0.3013690E-06) number of electron 674.0000011 magnetization -0.0003497 augmentation part 200.2315630 magnetization 0.0018348 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.135269 electrons x Angstroem Tr[quadrupol] -14245.644111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -10.762278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51958E-03 rms(broyden)= 0.51918E-03 rms(prec ) = 0.67673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 20.5798 11.7495 4.1596 2.7675 2.1862 2.1862 1.5336 1.5336 1.4663 1.2615 0.8739 0.8739 0.8348 0.7140 0.6805 0.6805 0.5680 0.5680 0.5127 0.0711 0.3973 0.3864 0.3864 0.1716 0.1648 0.1673 0.1673 0.1909 0.3469 0.3321 0.3074 0.2962 0.2962 0.2291 0.2723 0.2603 0.2603 0.2488 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88956993 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.26156114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12879397 PAW double counting = 61594.25750873 -59972.75460877 entropy T*S EENTRO = -0.00038650 eigenvalues EBANDS = -2525.84075083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93062216 eV energy without entropy = -417.93023566 energy(sigma->0) = -417.93049333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1366521E-03 (-0.5062766E-07) number of electron 674.0000011 magnetization -0.0020768 augmentation part 200.2315534 magnetization -0.0006504 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.135194 electrons x Angstroem Tr[quadrupol] -14245.661704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -10.352936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35356E-03 rms(broyden)= 0.35298E-03 rms(prec ) = 0.43261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 20.6396 11.7340 4.2415 3.3464 2.2298 2.2298 1.5277 1.5277 1.5157 1.2463 0.8662 0.8662 0.8837 0.8837 0.7027 0.7027 0.6049 0.5710 0.5710 0.0709 0.4355 0.3956 0.3956 0.3761 0.1909 0.1715 0.1648 0.1673 0.1673 0.3471 0.3281 0.2288 0.3072 0.3003 0.2860 0.2683 0.2634 0.2634 0.2460 0.2460 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.29891239 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.25451229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12860611 PAW double counting = 61594.33134806 -59972.82901944 entropy T*S EENTRO = -0.00038746 eigenvalues EBANDS = -2526.25651864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93075882 eV energy without entropy = -417.93037135 energy(sigma->0) = -417.93062966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3566 total energy-change (2. order) :-0.2416410E-03 (-0.5320205E-07) number of electron 674.0000011 magnetization -0.0016784 augmentation part 200.2315695 magnetization -0.0001072 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.135054 electrons x Angstroem Tr[quadrupol] -14245.698924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction -9.536363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37940E-03 rms(broyden)= 0.37885E-03 rms(prec ) = 0.45686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 20.6423 11.7542 4.3766 3.8185 2.2452 2.2452 1.5048 1.5048 1.5935 1.2966 1.2338 0.8709 0.8709 0.8126 0.7066 0.6837 0.6837 0.5731 0.5731 0.0730 0.5007 0.3934 0.3934 0.3928 0.1717 0.1648 0.1673 0.1673 0.1909 0.3583 0.3281 0.2288 0.3050 0.3050 0.3124 0.2848 0.2589 0.2589 0.2656 0.2461 0.2461 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.11548683 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.30197763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12850856 PAW double counting = 61594.32296865 -59972.82086309 entropy T*S EENTRO = -0.00038892 eigenvalues EBANDS = -2527.02554730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93100046 eV energy without entropy = -417.93061153 energy(sigma->0) = -417.93087082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3707 total energy-change (2. order) :-0.1806276E-03 (-0.5666087E-07) number of electron 674.0000011 magnetization -0.0012935 augmentation part 200.2315415 magnetization -0.0000626 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.134997 electrons x Angstroem Tr[quadrupol] -14245.736680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -8.726766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25419E-03 rms(broyden)= 0.25338E-03 rms(prec ) = 0.28596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 20.6557 11.7749 4.9141 4.0492 2.2980 2.2980 1.5163 1.5163 1.7412 1.5053 1.2348 0.8771 0.8771 0.7870 0.7870 0.7067 0.7067 0.5807 0.5807 0.5475 0.0721 0.4395 0.3896 0.3896 0.3949 0.3534 0.1717 0.1648 0.1673 0.1673 0.1908 0.3276 0.2279 0.3056 0.3012 0.2900 0.2804 0.2594 0.2594 0.2653 0.2459 0.2459 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92508354 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.34624965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12850470 PAW double counting = 61594.32247173 -59972.82046987 entropy T*S EENTRO = -0.00038797 eigenvalues EBANDS = -2527.79094600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93118108 eV energy without entropy = -417.93079311 energy(sigma->0) = -417.93105176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1463729E-03 (-0.6526561E-07) number of electron 674.0000011 magnetization -0.0021613 augmentation part 200.2315234 magnetization -0.0012455 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.135000 electrons x Angstroem Tr[quadrupol] -14245.754206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -8.324145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15822E-03 rms(broyden)= 0.15691E-03 rms(prec ) = 0.18186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 20.5525 11.7425 6.2830 4.0256 2.3380 2.3380 1.9004 1.5214 1.5214 1.4394 1.3745 0.9652 0.8541 0.8541 0.8211 0.6996 0.6996 0.6048 0.6048 0.5559 0.5284 0.0741 0.4034 0.4034 0.3920 0.3708 0.1717 0.1649 0.1673 0.1673 0.1908 0.3356 0.3282 0.3071 0.3023 0.2274 0.2826 0.2642 0.2642 0.2647 0.2579 0.2459 0.2459 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32770547 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.37187236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12846463 PAW double counting = 61594.32485858 -59972.82290380 entropy T*S EENTRO = -0.00038987 eigenvalues EBANDS = -2528.16800256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93132746 eV energy without entropy = -417.93093759 energy(sigma->0) = -417.93119750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.7565130E-04 (-0.4075311E-07) number of electron 674.0000011 magnetization -0.0020554 augmentation part 200.2315342 magnetization -0.0010837 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134899 electrons x Angstroem Tr[quadrupol] -14245.793426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -7.512960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18205E-03 rms(broyden)= 0.18092E-03 rms(prec ) = 0.20348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 11.9696 6.2353 6.2353 3.6633 2.4903 2.1722 1.9690 1.4584 1.4584 1.0536 1.0536 0.8162 0.8162 0.7184 0.7184 0.7170 0.5681 0.5681 0.5538 0.0638 0.4438 0.4011 0.3760 0.1715 0.1647 0.1672 0.1672 0.3314 0.3314 0.3271 0.3174 0.3023 0.2852 0.2727 0.2378 0.2642 0.2602 0.2529 0.2425 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13889124 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.37907955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12840388 PAW double counting = 61594.30593110 -59972.80392876 entropy T*S EENTRO = -0.00038982 eigenvalues EBANDS = -2528.97204365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93140311 eV energy without entropy = -417.93101328 energy(sigma->0) = -417.93127317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3256 total energy-change (2. order) :-0.4101433E-04 (-0.4169557E-07) number of electron 674.0000011 magnetization -0.0011713 augmentation part 200.2315304 magnetization -0.0003876 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.134895 electrons x Angstroem Tr[quadrupol] -14245.833023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -6.707810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12334E-03 rms(broyden)= 0.12168E-03 rms(prec ) = 0.13122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 12.0011 7.5119 5.8130 3.6949 2.6749 2.2332 1.9830 1.5990 1.5017 1.0978 1.0978 0.9138 0.9138 0.7435 0.7435 0.6761 0.6761 0.5668 0.5668 0.5022 0.0700 0.4360 0.4010 0.3771 0.1716 0.1647 0.1672 0.1672 0.3366 0.3366 0.3156 0.3016 0.2870 0.2785 0.2785 0.2346 0.2403 0.2644 0.2594 0.2463 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94404064 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.38421458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12839759 PAW double counting = 61594.28965902 -59972.78759366 entropy T*S EENTRO = -0.00038913 eigenvalues EBANDS = -2529.77215644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93144412 eV energy without entropy = -417.93105499 energy(sigma->0) = -417.93131441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3179 total energy-change (2. order) :-0.3229837E-04 (-0.3760330E-07) number of electron 674.0000011 magnetization -0.0007198 augmentation part 200.2315159 magnetization -0.0002732 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.134946 electrons x Angstroem Tr[quadrupol] -14245.893188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -5.502435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12876E-03 rms(broyden)= 0.12716E-03 rms(prec ) = 0.16660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 12.0743 8.6394 5.4789 3.6771 2.8502 2.2422 2.0100 1.7741 1.4907 1.0918 1.0918 0.9743 0.9743 0.7471 0.7471 0.6891 0.6891 0.6050 0.5614 0.5614 0.0510 0.4471 0.4055 0.1647 0.1672 0.1672 0.1715 0.3815 0.3482 0.3482 0.2133 0.3397 0.3084 0.3084 0.3019 0.2787 0.2384 0.2643 0.2422 0.2465 0.2518 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.14941500 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.38486155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12841282 PAW double counting = 61594.29484531 -59972.79274150 entropy T*S EENTRO = -0.00039054 eigenvalues EBANDS = -2530.97696840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93147642 eV energy without entropy = -417.93108588 energy(sigma->0) = -417.93134624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2801 total energy-change (2. order) :-0.1370707E-04 (-0.2106554E-07) number of electron 674.0000011 magnetization -0.0007944 augmentation part 200.2315091 magnetization -0.0005208 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134978 electrons x Angstroem Tr[quadrupol] -14245.913180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -5.101010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82607E-04 rms(broyden)= 0.80102E-04 rms(prec ) = 0.10433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 12.1477 9.3421 5.4529 3.6331 2.9958 2.2007 2.0218 1.9323 1.4743 1.0974 1.0974 1.1404 0.8676 0.8676 0.7434 0.7088 0.7088 0.6459 0.5531 0.5531 0.5742 0.0542 0.4457 0.4032 0.3764 0.3653 0.1647 0.1673 0.1673 0.1715 0.1921 0.3397 0.3192 0.3113 0.3020 0.2814 0.2724 0.2393 0.2641 0.2582 0.2476 0.2476 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55084038 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.38526829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12841581 PAW double counting = 61594.29607795 -59972.79395580 entropy T*S EENTRO = -0.00038974 eigenvalues EBANDS = -2531.37802288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93149013 eV energy without entropy = -417.93110039 energy(sigma->0) = -417.93136021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.7365059E-05 (-0.1292767E-07) number of electron 674.0000011 magnetization -0.0007944 augmentation part 200.2315091 magnetization -0.0005208 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.134984 electrons x Angstroem Tr[quadrupol] -14245.933386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction -4.698507 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95334327 Ewald energy TEWEN = 356686.70017913 -Hartree energ DENC = -406600.37906486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12838230 PAW double counting = 61594.30181278 -59972.79972536 entropy T*S EENTRO = -0.00038996 eigenvalues EBANDS = -2531.78666810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93149749 eV energy without entropy = -417.93110753 energy(sigma->0) = -417.93136751 -------------------------------------------------------------------------------------------------------- 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 -73.8295 2 -73.8315 3 -73.8362 4 -73.8407 5 -73.8168 6 -73.8109 7 -73.8197 8 -73.8198 9 -73.8473 10 -73.8260 11 -73.8436 12 -73.8176 13 -73.8361 14 -73.8414 15 -73.8443 16 -73.8283 17 -74.3572 18 -74.3596 19 -74.3418 20 -74.3306 21 -74.3605 22 -74.3543 23 -74.3403 24 -74.3567 25 -74.3268 26 -74.3514 27 -74.3489 28 -74.3553 29 -74.3642 30 -74.3631 31 -74.3578 32 -74.3252 33 -74.3521 34 -74.3434 35 -74.3550 36 -74.3571 37 -74.3543 38 -74.3466 39 -74.3487 40 -74.3571 41 -74.3297 42 -74.3416 43 -74.3386 44 -74.3271 45 -74.3225 46 -74.3461 47 -74.3722 48 -74.3462 49 -73.8324 50 -73.8496 51 -73.8488 52 -73.8633 53 -74.2148 54 -73.8125 55 -73.8388 56 -73.8570 57 -73.8625 58 -73.8394 59 -73.8466 60 -73.8332 61 -73.8610 62 -73.8241 63 -73.8115 64 -73.8589 65 -40.2822 66 -40.1582 67 -39.6358 68 -40.6693 69 -76.9898 70 -77.1944 71 -77.0101 72 -75.9426 73 -95.1443 E-fermi : -0.1851 XC(G=0): -5.1099 alpha+bet : -5.3908 Fermi energy: -0.1851122137 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5988 1.00000 2 -21.5931 1.00000 3 -21.2226 1.00000 4 -20.5965 1.00000 5 -12.7842 1.00000 6 -9.9011 1.00000 7 -9.7762 1.00000 8 -9.4814 1.00000 9 -8.4328 1.00000 10 -7.9626 1.00000 11 -7.9390 1.00000 12 -7.9379 1.00000 13 -7.9347 1.00000 14 -7.9317 1.00000 15 -7.9291 1.00000 16 -7.7561 1.00000 17 -7.3067 1.00000 18 -7.2550 1.00000 19 -7.1879 1.00000 20 -7.0185 1.00000 21 -7.0063 1.00000 22 -7.0021 1.00000 23 -6.9521 1.00000 24 -6.8652 1.00000 25 -6.8629 1.00000 26 -6.8613 1.00000 27 -6.8513 1.00000 28 -6.8486 1.00000 29 -6.8457 1.00000 30 -6.8427 1.00000 31 -6.8367 1.00000 32 -6.6336 1.00000 33 -6.4009 1.00000 34 -6.3977 1.00000 35 -6.3834 1.00000 36 -6.1110 1.00000 37 -6.1087 1.00000 38 -6.1028 1.00000 39 -6.1000 1.00000 40 -6.0984 1.00000 41 -6.0968 1.00000 42 -6.0950 1.00000 43 -6.0934 1.00000 44 -6.0898 1.00000 45 -6.0874 1.00000 46 -6.0846 1.00000 47 -6.0829 1.00000 48 -6.0802 1.00000 49 -6.0769 1.00000 50 -6.0720 1.00000 51 -6.0045 1.00000 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81487 E6 (eV) : -20.0049 E8 (eV) : -17.8100 % 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 392123.26365391946.07480************ -250.36151 -166.53748 122.78401 Hartree402446.51125402270.97890************ -207.21309 -139.42375 89.67610 E(xc) -2991.50996 -2991.38938 -3009.72181 -0.14432 -0.17227 0.10735 Local ************************813345.92227 454.82747 309.42995 -206.93196 n-local 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-.183E+02 0.226E-05 -.147E-04 0.276E-03 ----------------------------------------------------------------------------------------------- -.340E+02 -.113E+02 0.256E+02 -.682E-12 0.355E-13 0.139E-10 0.340E+02 0.113E+02 -.255E+02 0.226E-03 -.118E-03 -.953E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96125 6.34706 0.04650 0.000240 0.002839 -0.007314 9.57697 8.74981 0.04512 0.001248 0.001353 -0.004706 8.19139 6.34891 0.05993 0.000380 0.004025 0.007690 6.80497 8.74822 0.06069 0.003218 0.001843 0.006293 12.34604 3.94666 0.04361 -0.000346 0.003290 -0.014996 10.96272 1.54806 0.04698 -0.000270 -0.000181 -0.008170 9.57790 3.94773 0.05027 0.001006 0.002134 -0.003006 2.64654 1.54795 0.03868 0.000771 -0.000592 -0.012223 15.12144 8.74887 0.06161 -0.001122 0.001595 0.005628 13.73323 6.34945 0.05155 0.002276 0.001807 -0.004900 12.34697 8.74894 0.05202 0.000362 0.001850 -0.006334 5.42040 6.34877 0.05919 0.001572 0.005313 0.011690 8.19180 1.54769 0.04914 0.002398 0.000474 -0.004401 6.80705 3.94812 0.05927 0.001707 0.002662 -0.004106 5.41897 1.54644 0.05172 0.001102 0.001687 -0.010795 4.03345 3.94647 0.05001 0.000055 0.004552 -0.015566 12.34695 7.14480 2.34292 -0.000982 -0.003161 -0.004789 10.95865 4.74243 2.34559 0.002428 -0.005840 -0.008095 9.57427 7.14890 2.34548 0.002040 -0.002028 -0.000005 13.73363 4.74483 2.33580 -0.005620 -0.007689 -0.013999 10.96074 9.54414 2.34752 0.001002 0.002668 -0.007616 4.03254 2.34281 2.33972 -0.002642 0.000486 -0.017101 8.19180 9.54499 2.34078 0.000448 -0.000063 -0.001576 12.34437 2.33845 2.33760 -0.000778 -0.001289 -0.009519 8.18585 4.74862 2.35736 -0.003394 -0.005718 -0.000147 6.79903 7.14168 2.37004 0.000394 -0.006031 0.003524 5.41814 4.74581 2.35439 -0.004701 -0.012399 -0.005516 15.12316 7.14212 2.36061 -0.006574 -0.005194 0.002877 9.57670 2.34120 2.34543 -0.004151 -0.003956 0.000037 13.73175 9.54303 2.34800 -0.001906 -0.005486 0.001884 6.80394 2.34300 2.34706 -0.004352 -0.000690 -0.004305 16.50602 9.53295 2.35985 -0.003274 -0.003892 0.002349 5.42129 3.13220 4.60088 -0.007842 -0.012985 0.003785 4.02586 5.53207 4.60385 0.003031 -0.005076 0.021993 2.63044 3.13230 4.58299 -0.006196 -0.009609 0.000482 12.33790 5.53139 4.59155 -0.003132 -0.007570 0.003500 6.80840 0.74055 4.60394 -0.003720 -0.007842 0.009967 10.95910 7.93507 4.60169 -0.005504 -0.004681 0.009496 4.02801 0.73773 4.59944 -0.004132 -0.006614 0.002459 13.72988 7.94243 4.60415 -0.002502 -0.010571 0.013387 9.57110 5.53347 4.60902 -0.006150 -0.004800 0.010253 8.19695 3.13949 4.60624 -0.009342 -0.008884 0.014204 6.79524 5.53642 4.63395 -0.010951 -0.003404 0.030898 10.95388 3.13498 4.61055 -0.001263 -0.012696 0.004822 8.18940 7.93941 4.60925 -0.004891 -0.012165 0.022593 1.25319 0.73204 4.60092 -0.007419 -0.004724 0.009770 5.41618 7.91676 4.65368 -0.004635 -0.017556 0.024169 9.57845 0.73650 4.60276 -0.004519 -0.010936 0.017432 6.81193 3.89579 6.90671 -0.012773 -0.004228 -0.016788 5.41467 1.51599 6.90420 -0.010746 -0.011069 -0.021917 4.00505 3.88736 6.85938 0.004269 0.005218 -0.015441 8.18841 1.52549 6.91660 -0.006599 -0.015254 -0.008631 5.40282 6.30066 6.94383 0.000372 0.002032 0.026564 15.10383 8.74393 6.90711 -0.003463 -0.018678 -0.004978 13.69606 6.32997 6.87225 0.006574 -0.016818 -0.013261 12.33770 8.73333 6.90301 -0.005524 -0.014754 -0.009239 2.63668 1.51933 6.90111 -0.008178 -0.006449 -0.020017 12.33308 3.92437 6.90503 -0.004847 -0.010612 -0.025409 10.95640 1.52949 6.91067 -0.006018 -0.013530 0.000065 9.57262 3.92485 6.93989 -0.005047 -0.006390 -0.029998 9.56984 8.72577 6.90386 -0.006374 -0.010754 -0.005974 8.19997 6.32448 6.91831 -0.009746 -0.001464 -0.045799 6.80886 8.73636 6.91399 -0.009692 -0.016968 0.003228 10.95059 6.32727 6.90762 -0.004822 -0.009366 -0.010806 8.77668 3.20123 9.24041 -0.004041 -0.137943 -0.438983 8.33381 5.64927 9.06541 -0.014579 -0.001968 -0.620603 5.60727 5.15599 9.45105 0.218685 -0.163018 0.160990 5.40314 6.72479 9.55319 -0.060998 -0.129252 -0.025949 8.34591 5.72460 10.06074 0.089439 0.114462 0.756075 5.07238 5.92673 9.08952 -0.094470 0.691151 0.100016 8.83422 3.25756 10.23073 -0.060371 0.104053 0.309264 6.46944 4.10147 10.30674 0.449632 -0.038688 0.020466 7.84366 4.39047 10.81705 -0.344053 -0.123967 -0.134876 ----------------------------------------------------------------------------------- total drift: 0.000087 -0.000508 -0.001771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7463663952 eV energy without entropy= -455.7459764359 energy(sigma->0) = -455.74623641 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.374 0.213 7.205 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.374 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.200 7.837 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.201 7.837 33 0.365 0.273 7.198 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.838 46 0.365 0.272 7.198 7.835 47 0.366 0.274 7.192 7.831 48 0.366 0.273 7.198 7.836 49 0.373 0.215 7.215 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.214 7.804 52 0.377 0.218 7.202 7.797 53 0.357 0.244 7.164 7.764 54 0.374 0.212 7.210 7.797 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.214 7.203 7.793 59 0.376 0.215 7.201 7.792 60 0.378 0.219 7.209 7.806 61 0.376 0.216 7.200 7.792 62 0.380 0.221 7.218 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.137 0.638 0.338 2.113 66 1.140 0.663 0.336 2.139 67 1.127 0.726 0.341 2.195 68 1.166 0.613 0.346 2.125 69 0.150 0.635 0.000 0.786 70 0.147 0.641 0.000 0.787 71 0.151 0.634 0.000 0.785 72 0.152 0.629 0.000 0.781 73 0.518 0.671 0.099 1.288 -------------------------------------------------- tot 29.37 21.47 462.30 513.13 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): 5142.226 User time (sec): 4184.010 System time (sec): 958.216 Elapsed time (sec): 5149.178 Maximum memory used (kb): 218868. Average memory used (kb): N/A Minor page faults: 168246 Major page faults: 0 Voluntary context switches: 3059