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 2024.09.22 00:16:26 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.408 0.911 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80 19 2.81 3 0.408 0.661 0.002- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 2.77 6 2.77 23 2.78 32 2.80 26 2.82 5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.80 24 2.80 18 2.81 6 0.908 0.161 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.658 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.80 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 5 2.77 4 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.908 0.911 0.002- 4 2.77 12 2.77 6 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79 28 2.81 10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 0.411 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.001- 8 2.77 15 2.77 14 2.77 12 2.77 10 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.77 36 2.77 30 2.77 40 2.77 21 2.77 19 2.77 20 2.77 18 2.78 28 2.78 10 2.79 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 41 2.77 20 2.77 24 2.78 17 2.78 19 2.78 44 2.78 7 2.79 1 2.81 5 2.81 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 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 34 2.77 28 2.77 17 2.77 27 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 23 2.77 37 2.77 38 2.77 30 2.77 17 2.77 22 2.77 31 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 20 2.77 31 2.77 27 2.77 39 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 22 2.77 24 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.78 2 2.80 8 2.81 24 0.992 0.243 0.080- 35 2.75 29 2.76 23 2.77 32 2.77 18 2.78 22 2.78 20 2.78 46 2.78 44 2.79 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 43 2.78 29 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 25 2.77 27 2.77 43 2.77 19 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.82 27 0.242 0.494 0.081- 34 2.76 33 2.76 26 2.77 28 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.78 12 2.80 14 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 24 2.76 42 2.77 44 2.77 18 2.77 30 2.77 31 2.77 48 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 40 2.77 48 2.77 17 2.77 31 2.77 21 2.77 29 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.81 31 0.492 0.244 0.081- 33 2.76 37 2.77 30 2.77 29 2.77 21 2.77 42 2.77 22 2.77 27 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 24 2.77 30 2.77 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.76 39 2.77 22 2.77 43 2.77 51 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.82 34 0.075 0.576 0.158- 28 2.76 27 2.76 47 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78 40 2.78 51 2.79 55 2.79 53 2.83 35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 44 2.77 17 2.77 20 2.77 38 2.77 55 2.77 34 2.78 40 2.79 58 2.82 64 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 38 2.78 39 2.78 50 2.80 52 2.81 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.81 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 22 2.77 46 2.78 38 2.78 37 2.78 50 2.80 57 2.80 61 2.82 40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 34 2.78 55 2.78 36 2.79 56 2.80 54 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 18 2.77 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 2.75 41 2.76 25 2.77 29 2.77 37 2.77 48 2.77 31 2.77 43 2.78 33 2.78 49 2.79 52 2.82 60 2.82 43 0.325 0.576 0.159- 47 2.75 34 2.77 33 2.77 26 2.77 42 2.78 41 2.78 27 2.78 25 2.78 45 2.78 62 2.80 49 2.80 53 2.81 44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.78 18 2.78 24 2.79 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 23 2.78 43 2.78 61 2.79 63 2.81 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.78 39 2.78 24 2.78 47 2.78 57 2.79 59 2.81 63 2.82 47 0.076 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 26 2.78 54 2.78 63 2.78 46 2.78 28 2.79 48 2.79 53 2.81 32 2.81 48 0.826 0.076 0.158- 32 2.76 46 2.76 44 2.76 30 2.77 37 2.77 40 2.77 42 2.77 29 2.77 47 2.79 59 2.80 54 2.81 52 2.81 49 0.412 0.405 0.238- 52 2.74 50 2.76 60 2.76 53 2.79 42 2.79 33 2.80 62 2.80 43 2.80 51 2.81 50 0.410 0.157 0.238- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.159 0.404 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.79 53 2.80 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 2.78 37 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.68 67 2.77 49 2.79 62 2.79 51 2.80 55 2.80 47 2.81 43 2.81 63 2.81 54 2.81 34 2.83 54 0.907 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.81 53 2.81 55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80 51 2.81 56 0.658 0.909 0.238- 50 2.75 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.909 0.159 0.238- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.54 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 50 2.76 62 2.76 64 2.77 56 2.77 57 2.77 45 2.79 38 2.81 39 2.82 62 0.410 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.76 63 2.78 53 2.79 43 2.80 41 2.80 49 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 53 2.81 46 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.80 38 2.81 36 2.82 65 0.625 0.331 0.318- 71 1.00 60 2.54 66 0.456 0.590 0.312- 69 1.02 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.58 53 2.77 68 0.135 0.701 0.330- 70 0.97 67 1.58 53 2.68 69 0.454 0.597 0.347- 66 1.02 70 0.147 0.621 0.313- 68 0.97 67 1.02 71 0.628 0.339 0.352- 65 1.00 72 0.369 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) 0.658204050 0.661181470 0.001439070 0.408237330 0.911446300 0.001381490 0.408226600 0.661473850 0.002083900 0.158349450 0.911222540 0.002118740 0.908075370 0.411195330 0.001250900 0.908327130 0.161291240 0.001482390 0.658380740 0.411335440 0.001630260 0.158218570 0.161321210 0.001070500 0.908442780 0.911322460 0.002157680 0.908136920 0.661515840 0.001632280 0.658132840 0.911365300 0.001662700 0.158383740 0.661474160 0.002118290 0.658400070 0.161309630 0.001570200 0.408520700 0.411386090 0.001978450 0.408373260 0.161175880 0.001619970 0.158389260 0.411213960 0.001497120 0.741675350 0.744147550 0.080512920 0.741535480 0.493851980 0.080636720 0.491437150 0.744648530 0.080684210 0.991648670 0.494142860 0.080174170 0.491730210 0.994033110 0.080709380 0.241759500 0.243933640 0.080292100 0.242024160 0.994107180 0.080500160 0.991679810 0.243321390 0.080257230 0.491227740 0.494576370 0.081145620 0.241478650 0.743804600 0.081741340 0.241685940 0.494189310 0.080947820 0.992219880 0.743814900 0.081328960 0.742129420 0.243650980 0.080657190 0.741711220 0.993883520 0.080801400 0.491968310 0.243940910 0.080681190 0.992568550 0.992710480 0.081276290 0.326073720 0.325766740 0.158141640 0.075195180 0.575792730 0.158337960 0.073963400 0.325897090 0.157465960 0.824767440 0.575943030 0.157897340 0.575739250 0.077073630 0.158426060 0.575369680 0.826437120 0.158324710 0.324961620 0.076791970 0.158215350 0.824867170 0.827119840 0.158464610 0.575219980 0.576259290 0.158631900 0.576261890 0.326738750 0.158516500 0.324733730 0.576205300 0.159482590 0.824806300 0.326253970 0.158667430 0.325284640 0.826897800 0.158686150 0.075084700 0.075897470 0.158376450 0.076356710 0.824353180 0.160307390 0.825860260 0.076456770 0.158495180 0.411767460 0.405086760 0.237657080 0.409561440 0.157474210 0.237617780 0.158855250 0.404457210 0.235800970 0.659497620 0.158596230 0.238130010 0.159659820 0.656034330 0.239259030 0.907105860 0.910337120 0.237936480 0.905791580 0.658947790 0.236394190 0.658174580 0.909340940 0.237631900 0.158660230 0.157847890 0.237477280 0.907961430 0.408563160 0.237621740 0.908671250 0.159120870 0.238001720 0.659080360 0.408679160 0.238952740 0.408855080 0.908635100 0.237690420 0.410450350 0.658494460 0.238137810 0.159257530 0.909676280 0.238212480 0.658119240 0.658945520 0.237802610 0.624941370 0.330943660 0.317921730 0.455778900 0.590481130 0.311912810 0.235958750 0.539053610 0.326179380 0.135321500 0.701212020 0.330427090 0.453899780 0.596771260 0.346928390 0.147440910 0.620844840 0.313363380 0.627867200 0.339042540 0.352111510 0.369074870 0.427073960 0.355126260 0.478587350 0.456786690 0.372008720 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) 0.65820405 0.66118147 0.00143907 0.40823733 0.91144630 0.00138149 0.40822660 0.66147385 0.00208390 0.15834945 0.91122254 0.00211874 0.90807537 0.41119533 0.00125090 0.90832713 0.16129124 0.00148239 0.65838074 0.41133544 0.00163026 0.15821857 0.16132121 0.00107050 0.90844278 0.91132246 0.00215768 0.90813692 0.66151584 0.00163228 0.65813284 0.91136530 0.00166270 0.15838374 0.66147416 0.00211829 0.65840007 0.16130963 0.00157020 0.40852070 0.41138609 0.00197845 0.40837326 0.16117588 0.00161997 0.15838926 0.41121396 0.00149712 0.74167535 0.74414755 0.08051292 0.74153548 0.49385198 0.08063672 0.49143715 0.74464853 0.08068421 0.99164867 0.49414286 0.08017417 0.49173021 0.99403311 0.08070938 0.24175950 0.24393364 0.08029210 0.24202416 0.99410718 0.08050016 0.99167981 0.24332139 0.08025723 0.49122774 0.49457637 0.08114562 0.24147865 0.74380460 0.08174134 0.24168594 0.49418931 0.08094782 0.99221988 0.74381490 0.08132896 0.74212942 0.24365098 0.08065719 0.74171122 0.99388352 0.08080140 0.49196831 0.24394091 0.08068119 0.99256855 0.99271048 0.08127629 0.32607372 0.32576674 0.15814164 0.07519518 0.57579273 0.15833796 0.07396340 0.32589709 0.15746596 0.82476744 0.57594303 0.15789734 0.57573925 0.07707363 0.15842606 0.57536968 0.82643712 0.15832471 0.32496162 0.07679197 0.15821535 0.82486717 0.82711984 0.15846461 0.57521998 0.57625929 0.15863190 0.57626189 0.32673875 0.15851650 0.32473373 0.57620530 0.15948259 0.82480630 0.32625397 0.15866743 0.32528464 0.82689780 0.15868615 0.07508470 0.07589747 0.15837645 0.07635671 0.82435318 0.16030739 0.82586026 0.07645677 0.15849518 0.41176746 0.40508676 0.23765708 0.40956144 0.15747421 0.23761778 0.15885525 0.40445721 0.23580097 0.65949762 0.15859623 0.23813001 0.15965982 0.65603433 0.23925903 0.90710586 0.91033712 0.23793648 0.90579158 0.65894779 0.23639419 0.65817458 0.90934094 0.23763190 0.15866023 0.15784789 0.23747728 0.90796143 0.40856316 0.23762174 0.90867125 0.15912087 0.23800172 0.65908036 0.40867916 0.23895274 0.40885508 0.90863510 0.23769042 0.41045035 0.65849446 0.23813781 0.15925753 0.90967628 0.23821248 0.65811924 0.65894552 0.23780261 0.62494137 0.33094366 0.31792173 0.45577890 0.59048113 0.31191281 0.23595875 0.53905361 0.32617938 0.13532150 0.70121202 0.33042709 0.45389978 0.59677126 0.34692839 0.14744091 0.62084484 0.31336338 0.62786720 0.33904254 0.35211151 0.36907487 0.42707396 0.35512626 0.47858735 0.45678669 0.37200872 position of ions in cartesian coordinates (Angst): 10.96266692 6.34835765 0.04180846 9.57864153 8.75128442 0.04013562 8.19281313 6.35116495 0.06054232 6.80691960 8.74913598 0.06155451 12.34717952 3.94810674 0.03634166 10.96464027 1.54864364 0.04306701 9.57961723 3.94945201 0.04736299 2.64842904 1.54893140 0.03110061 15.12368201 8.75009536 0.06268581 13.73550081 6.35156812 0.04742167 12.34875863 8.75050669 0.04830545 5.42283245 6.35116793 0.06154144 8.19382630 1.54882021 0.04561810 6.80972514 3.94993833 0.05747875 5.42106304 1.54753601 0.04706404 4.03558909 3.94828562 0.04349495 12.34802294 7.14495945 2.33909463 10.95897158 4.74173754 2.34269131 9.57643461 7.14976963 2.34407101 13.73356357 4.74453043 2.32925312 10.96213434 9.54424464 2.34480226 4.03259661 2.34213761 2.33267927 8.19407935 9.54495583 2.33872392 12.34349289 2.33625907 2.33166621 8.18785073 4.74869280 2.35747609 6.80049184 7.14166661 2.37478319 5.41906051 4.74497643 2.35172952 15.12394065 7.14176550 2.36280256 9.57858014 2.33942364 2.34328602 13.73281915 9.54280835 2.34747567 6.80667655 2.34220742 2.34398327 16.50754618 9.53154536 2.36127237 5.42101738 3.12786107 4.59439628 4.02555874 5.52849460 4.60009985 2.62661848 3.12911263 4.57476615 12.33682338 5.52993771 4.58729878 6.81041626 0.74002523 4.60265937 10.96037688 7.93506572 4.59971491 4.02850879 0.73732086 4.59653773 13.73031482 7.94162088 4.60377934 9.57186922 5.53297429 4.60863952 8.20021648 3.13719385 4.60528687 6.79445434 5.53245590 4.63335411 10.95311574 3.13253922 4.60967175 8.19026322 7.93948895 4.61021561 1.25319016 0.72873229 4.60121808 5.41631859 7.91505669 4.65731654 9.58006294 0.73410243 4.60466747 6.81080162 3.88945509 6.90451170 5.41371625 1.51199429 6.90336994 4.00329978 3.88341044 6.85058723 8.19095314 1.52276740 6.91825146 5.40682480 6.29893720 6.95105222 15.10339753 8.74063458 6.91262895 13.69526241 6.32691089 6.86782170 12.33799946 8.73106973 6.90378016 2.63407151 1.51558219 6.89928808 12.33132498 3.92283387 6.90348499 10.95642416 1.52780475 6.91452433 9.57264889 3.92394765 6.94215375 9.56990672 8.72429258 6.90548031 8.20095152 6.32255823 6.91847807 6.80841578 8.73428951 6.92064742 10.94933176 6.32688910 6.90873970 8.76323063 3.17756745 9.23639349 8.32647615 5.66952580 9.06181986 5.60426667 5.17574262 9.47629815 5.38742853 6.73271242 9.59970437 8.34051155 5.72992071 10.07910696 5.07628386 5.96106405 9.10396242 8.84056473 3.25532914 10.22968911 6.45935813 4.10056598 10.31727487 7.83822286 4.38585383 10.80775107 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4543 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4231647E+04 (-0.2539350E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.592451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857989 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406893.60560238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20125377 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00146707 eigenvalues EBANDS = 2477.12763215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.64684162 eV energy without entropy = 4231.64830869 energy(sigma->0) = 4231.64733065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4335871E+04 (-0.3932014E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.592451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857989 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406893.60560238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20125377 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00049731 eigenvalues EBANDS = -1858.74402486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.22384562 eV energy without entropy = -104.22334831 energy(sigma->0) = -104.22367985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3225763E+03 (-0.3019662E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.592451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857989 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406893.60560238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20125377 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00854275 eigenvalues EBANDS = -2181.32935409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.80013479 eV energy without entropy = -426.80867754 energy(sigma->0) = -426.80298237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.8479865E+01 (-0.8371508E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.592451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857989 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406893.60560238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20125377 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01164037 eigenvalues EBANDS = -2189.81231693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28000001 eV energy without entropy = -435.29164038 energy(sigma->0) = -435.28388014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2935342E+00 (-0.2925868E+00) number of electron 674.0000010 magnetization 69.7826716 augmentation part 188.6808947 magnetization 54.6292955 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14238.592451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99275E+01 rms(broyden)= 0.99271E+01 rms(prec ) = 0.99942E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65857989 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406893.60560238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20125377 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01190183 eigenvalues EBANDS = -2190.10611261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57353424 eV energy without entropy = -435.58543607 energy(sigma->0) = -435.57750151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5666367E+02 (-0.1142192E+02) number of electron 674.0000010 magnetization 66.4080517 augmentation part 198.5217573 magnetization 48.1170103 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.047944 electrons x Angstroem Tr[quadrupol] -14229.563350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 0.383402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67352E+01 rms(broyden)= 0.67350E+01 rms(prec ) = 0.69186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 1.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03571752 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406165.63538973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.64094715 PAW double counting = 52068.71439570 -50359.87881052 entropy T*S EENTRO = 0.00521360 eigenvalues EBANDS = -2779.20646353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90986825 eV energy without entropy = -378.91508185 energy(sigma->0) = -378.91160612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9898 total energy-change (2. order) :-0.1162455E+03 (-0.1571189E+02) number of electron 674.0000010 magnetization 63.2862752 augmentation part 194.5798158 magnetization 52.8071760 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.644044 electrons x Angstroem Tr[quadrupol] -14253.480539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012135 eV added-field ion interaction -14.758206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89453E+01 rms(broyden)= 0.89450E+01 rms(prec ) = 0.99652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 1.4192 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.88204262 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406986.33570084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79575236 PAW double counting = 57265.05628199 -55602.57116521 entropy T*S EENTRO = -0.00117411 eigenvalues EBANDS = -1999.39591178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15535340 eV energy without entropy = -495.15417929 energy(sigma->0) = -495.15496203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9811 total energy-change (2. order) : 0.1091926E+03 (-0.5783538E+01) number of electron 674.0000010 magnetization 61.4425488 augmentation part 201.4367055 magnetization 46.4636169 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.338308 electrons x Angstroem Tr[quadrupol] -14241.411696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003348 eV added-field ion interaction 6.742906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35086E+01 rms(broyden)= 0.35084E+01 rms(prec ) = 0.42045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 1.8801 0.6069 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.39194092 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406391.74793037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.06483358 PAW double counting = 60458.96110571 -58831.18710578 entropy T*S EENTRO = -0.00566039 eigenvalues EBANDS = -2476.85445930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.96275406 eV energy without entropy = -385.95709367 energy(sigma->0) = -385.96086726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1404895E+03 (-0.5057900E+01) number of electron 674.0000010 magnetization 59.4715561 augmentation part 196.6099873 magnetization 46.8526001 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.450295 electrons x Angstroem Tr[quadrupol] -14235.708998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.348270 eV added-field ion interaction -37.885632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91546E+01 rms(broyden)= 0.91543E+01 rms(prec ) = 0.12690E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 2.1686 0.7291 0.3136 0.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.41848155 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406319.28050069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.77226976 PAW double counting = 61279.14370889 -59655.49838478 entropy T*S EENTRO = 0.00090255 eigenvalues EBANDS = -2639.42326129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.45226244 eV energy without entropy = -526.45316499 energy(sigma->0) = -526.45256329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) : 0.1395785E+03 (-0.3451587E+01) number of electron 674.0000010 magnetization 58.1536496 augmentation part 201.4446728 magnetization 40.6585829 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.620862 electrons x Angstroem Tr[quadrupol] -14242.724882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011277 eV added-field ion interaction 12.374571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36272E+01 rms(broyden)= 0.36268E+01 rms(prec ) = 0.40061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 2.2320 0.7482 0.3817 0.2687 0.1080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01567738 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406441.65479298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27589557 PAW double counting = 62168.05034447 -60552.63807874 entropy T*S EENTRO = 0.00742213 eigenvalues EBANDS = -2424.34474014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.87375076 eV energy without entropy = -386.88117288 energy(sigma->0) = -386.87622480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) : 0.1144198E+02 (-0.6961944E+00) number of electron 674.0000011 magnetization 57.3961056 augmentation part 201.3567056 magnetization 40.7116777 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.085942 electrons x Angstroem Tr[quadrupol] -14242.075706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -0.687258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18680E+01 rms(broyden)= 0.18679E+01 rms(prec ) = 0.20867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7028 1.9978 0.7312 0.7312 0.3250 0.3250 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96490905 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406447.54691947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.78989528 PAW double counting = 62407.95449151 -60793.43851323 entropy T*S EENTRO = -0.00077975 eigenvalues EBANDS = -2391.56937371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.43176875 eV energy without entropy = -375.43098900 energy(sigma->0) = -375.43150883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.4134462E+01 (-0.5455070E+00) number of electron 674.0000010 magnetization 56.2484657 augmentation part 200.9884650 magnetization 39.8768920 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.195531 electrons x Angstroem Tr[quadrupol] -14240.989892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001118 eV added-field ion interaction -2.147011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14059E+01 rms(broyden)= 0.14058E+01 rms(prec ) = 0.15084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.9754 0.7904 0.7904 0.5212 0.3031 0.3031 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50425365 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406438.82253668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75853683 PAW double counting = 61872.62185204 -60250.59538896 entropy T*S EENTRO = -0.00707332 eigenvalues EBANDS = -2407.44039623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.56623112 eV energy without entropy = -379.55915779 energy(sigma->0) = -379.56387334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.2663615E+01 (-0.1790846E+00) number of electron 674.0000011 magnetization 54.2074533 augmentation part 200.8043330 magnetization 38.4252822 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.132606 electrons x Angstroem Tr[quadrupol] -14241.680904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -1.851712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12992E+01 rms(broyden)= 0.12991E+01 rms(prec ) = 0.13709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 2.0707 0.9438 0.7192 0.7192 0.3371 0.3371 0.1070 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80015656 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406464.94420168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51564503 PAW double counting = 61868.77437841 -60245.96277940 entropy T*S EENTRO = -0.00677002 eigenvalues EBANDS = -2382.82079650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22984604 eV energy without entropy = -382.22307602 energy(sigma->0) = -382.22758937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) :-0.1117721E+01 (-0.6433647E-01) number of electron 674.0000010 magnetization 52.2491741 augmentation part 200.5993869 magnetization 36.4134636 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.092232 electrons x Angstroem Tr[quadrupol] -14243.150648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -0.462375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10360E+01 rms(prec ) = 0.10901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 2.1452 1.0513 0.7444 0.7444 0.5312 0.1069 0.3073 0.3073 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18975977 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406513.43165487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31093090 PAW double counting = 62045.55465875 -60424.15330636 entropy T*S EENTRO = -0.00966843 eigenvalues EBANDS = -2334.22280803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34756670 eV energy without entropy = -383.33789827 energy(sigma->0) = -383.34434389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.2107690E+01 (-0.5117480E-01) number of electron 674.0000010 magnetization 48.8136684 augmentation part 200.4990665 magnetization 32.9717327 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.099249 electrons x Angstroem Tr[quadrupol] -14244.161093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 0.390814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87618E+00 rms(broyden)= 0.87616E+00 rms(prec ) = 0.90892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 2.1598 1.0234 1.0234 0.7108 0.7108 0.1070 0.3132 0.3132 0.3225 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04290924 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406545.90541574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66455680 PAW double counting = 62113.63688967 -60493.10164825 entropy T*S EENTRO = -0.00335642 eigenvalues EBANDS = -2302.20371401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45525714 eV energy without entropy = -385.45190073 energy(sigma->0) = -385.45413834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.4804380E+01 (-0.1155560E+00) number of electron 674.0000010 magnetization 44.5694609 augmentation part 200.3858735 magnetization 29.6455182 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.118307 electrons x Angstroem Tr[quadrupol] -14245.195574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 0.818844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82800E+00 rms(broyden)= 0.82798E+00 rms(prec ) = 0.87620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 1.9060 1.9060 1.2022 0.6117 0.6117 0.5967 0.1069 0.3189 0.3189 0.2679 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47081808 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406580.53772780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.82037144 PAW double counting = 62028.51929272 -60407.68403754 entropy T*S EENTRO = -0.00623044 eigenvalues EBANDS = -2270.25664492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.25963689 eV energy without entropy = -390.25340645 energy(sigma->0) = -390.25756008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.5296266E+01 (-0.1810398E+00) number of electron 674.0000010 magnetization 38.4676828 augmentation part 200.2337337 magnetization 24.4582070 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.200907 electrons x Angstroem Tr[quadrupol] -14245.683566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001181 eV added-field ion interaction -7.001487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71588E+00 rms(broyden)= 0.71586E+00 rms(prec ) = 0.78015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 2.6697 2.6697 1.1183 0.7478 0.6600 0.6600 0.1069 0.3196 0.3196 0.3513 0.2583 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64971548 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406610.00292681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76029358 PAW double counting = 61812.34480855 -60189.80661417 entropy T*S EENTRO = -0.01110142 eigenvalues EBANDS = -2236.90459968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55590291 eV energy without entropy = -395.54480149 energy(sigma->0) = -395.55220243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12596 total energy-change (2. order) :-0.6461019E+01 (-0.3479120E+00) number of electron 674.0000010 magnetization 36.4853014 augmentation part 200.0920319 magnetization 24.7979797 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.254841 electrons x Angstroem Tr[quadrupol] -14246.400155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction -11.922463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76577E+00 rms(broyden)= 0.76576E+00 rms(prec ) = 0.80789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 3.2888 2.5144 1.0462 0.8684 0.6495 0.6495 0.1069 0.3407 0.3407 0.3531 0.2708 0.2504 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72801985 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406633.62515917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.08847824 PAW double counting = 61543.78099660 -59918.81328718 entropy T*S EENTRO = -0.01818759 eigenvalues EBANDS = -2213.57230412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.01692180 eV energy without entropy = -401.99873421 energy(sigma->0) = -402.01085927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.1164223E+01 (-0.4231737E-01) number of electron 674.0000010 magnetization 34.4119989 augmentation part 200.0816353 magnetization 23.4766339 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.269679 electrons x Angstroem Tr[quadrupol] -14246.500645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002128 eV added-field ion interaction -14.225878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67241E+00 rms(broyden)= 0.67241E+00 rms(prec ) = 0.70692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8367 3.7408 2.4306 0.9849 0.9849 0.6253 0.6253 0.4532 0.4532 0.1069 0.3009 0.3009 0.2788 0.2135 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42437800 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406636.02353014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43342913 PAW double counting = 61519.28366457 -59894.14655087 entropy T*S EENTRO = -0.02043121 eigenvalues EBANDS = -2209.54662558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18114454 eV energy without entropy = -403.16071332 energy(sigma->0) = -403.17433413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.1922577E+01 (-0.4775522E-01) number of electron 674.0000010 magnetization 27.6598549 augmentation part 200.0568844 magnetization 17.5658005 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.281687 electrons x Angstroem Tr[quadrupol] -14246.561392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002321 eV added-field ion interaction -15.699734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65446E+00 rms(broyden)= 0.65445E+00 rms(prec ) = 0.69902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 5.2668 2.2977 1.0587 1.0587 0.7032 0.7032 0.7635 0.6455 0.1069 0.3156 0.3156 0.3431 0.2590 0.2084 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.95032802 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406633.37306625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.02830113 PAW double counting = 61515.73126121 -59890.64088124 entropy T*S EENTRO = -0.01180178 eigenvalues EBANDS = -2211.20238401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.10372136 eV energy without entropy = -405.09191958 energy(sigma->0) = -405.09978743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13499 total energy-change (2. order) :-0.4183413E+01 (-0.2669432E+00) number of electron 674.0000010 magnetization 21.8595894 augmentation part 200.0205343 magnetization 13.9464434 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.288126 electrons x Angstroem Tr[quadrupol] -14246.755049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002429 eV added-field ion interaction -15.198978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57232E+00 rms(broyden)= 0.57231E+00 rms(prec ) = 0.60675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 7.9880 2.1640 1.3768 1.3768 0.9418 0.6932 0.6932 0.5888 0.1069 0.3877 0.3170 0.3170 0.2900 0.2629 0.2074 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.45097681 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406619.63294686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.79616332 PAW double counting = 61493.42060229 -59868.47886592 entropy T*S EENTRO = -0.01701483 eigenvalues EBANDS = -2226.24057090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28713453 eV energy without entropy = -409.27011970 energy(sigma->0) = -409.28146292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12758 total energy-change (2. order) :-0.2638003E+01 (-0.1372791E+00) number of electron 674.0000010 magnetization 19.6514076 augmentation part 199.9974682 magnetization 14.6312380 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.240804 electrons x Angstroem Tr[quadrupol] -14246.813933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001696 eV added-field ion interaction -10.547266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58651E+00 rms(broyden)= 0.58649E+00 rms(prec ) = 0.59570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 8.8786 2.1612 1.4682 1.4682 0.9047 0.7009 0.7009 0.6041 0.1069 0.3931 0.3196 0.3196 0.2708 0.2708 0.2152 0.2083 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10342099 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406597.55372468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38192478 PAW double counting = 61493.22778927 -59868.72667106 entropy T*S EENTRO = -0.02921063 eigenvalues EBANDS = -2252.74318802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92513779 eV energy without entropy = -411.89592716 energy(sigma->0) = -411.91540091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.1567456E+01 (-0.1693884E-01) number of electron 674.0000010 magnetization 18.6916307 augmentation part 200.0029693 magnetization 14.7063060 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227520 electrons x Angstroem Tr[quadrupol] -14246.690242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001514 eV added-field ion interaction -8.607753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57062E+00 rms(broyden)= 0.57061E+00 rms(prec ) = 0.57699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 9.0210 2.1695 1.4776 1.4776 0.8981 0.7030 0.7030 0.6071 0.3890 0.3187 0.3187 0.1069 0.2673 0.2673 0.2067 0.1970 0.1592 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.04311577 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406583.10586864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77568557 PAW double counting = 61476.66847510 -59852.28916018 entropy T*S EENTRO = -0.02098407 eigenvalues EBANDS = -2268.97837865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49259355 eV energy without entropy = -413.47160948 energy(sigma->0) = -413.48559886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.5692585E+00 (-0.4613856E-02) number of electron 674.0000010 magnetization 16.9902034 augmentation part 200.0140324 magnetization 13.4211922 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.226978 electrons x Angstroem Tr[quadrupol] -14246.548392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction -8.587255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56091E+00 rms(broyden)= 0.56091E+00 rms(prec ) = 0.56830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 9.5206 2.1887 1.4910 1.4910 0.9103 0.7078 0.7078 0.6079 0.4260 0.4260 0.1069 0.3895 0.3174 0.3174 0.2861 0.2637 0.2073 0.1952 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06362058 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406576.38190857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19762215 PAW double counting = 61461.04317777 -59836.63728617 entropy T*S EENTRO = -0.01701857 eigenvalues EBANDS = -2275.74458075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06185200 eV energy without entropy = -414.04483343 energy(sigma->0) = -414.05617915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) :-0.3675107E+00 (-0.6075860E-02) number of electron 674.0000010 magnetization 13.2317909 augmentation part 200.0176933 magnetization 10.3516268 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224061 electrons x Angstroem Tr[quadrupol] -14246.361380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001469 eV added-field ion interaction -8.476907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56115E+00 rms(broyden)= 0.56115E+00 rms(prec ) = 0.57108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 10.8741 2.2006 1.5185 1.5185 0.9535 0.8278 0.8278 0.7014 0.7014 0.6068 0.4103 0.1069 0.3197 0.3197 0.2928 0.2928 0.2532 0.2073 0.1934 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17400766 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406566.87945664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81246461 PAW double counting = 61440.55322571 -59816.13376269 entropy T*S EENTRO = -0.00790056 eigenvalues EBANDS = -2285.36246231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42936267 eV energy without entropy = -414.42146211 energy(sigma->0) = -414.42672915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.5388560E+00 (-0.1754790E-01) number of electron 674.0000010 magnetization 9.1100100 augmentation part 200.0329574 magnetization 7.2700192 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.204973 electrons x Angstroem Tr[quadrupol] -14245.983303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction -7.754753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47839E+00 rms(broyden)= 0.47839E+00 rms(prec ) = 0.48677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 13.1459 2.1431 1.6864 1.6864 1.1494 1.1494 0.8760 0.6926 0.6926 0.5640 0.5640 0.1069 0.3758 0.3156 0.3156 0.3296 0.2573 0.2573 0.2073 0.1937 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89640121 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406547.55984497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19349893 PAW double counting = 61415.14814087 -59790.83419879 entropy T*S EENTRO = 0.01264742 eigenvalues EBANDS = -2305.23938487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96821864 eV energy without entropy = -414.98086606 energy(sigma->0) = -414.97243445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11860 total energy-change (2. order) :-0.4642415E+00 (-0.1027789E-01) number of electron 674.0000010 magnetization 7.1197511 augmentation part 200.0464372 magnetization 5.7548104 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.158806 electrons x Angstroem Tr[quadrupol] -14245.340667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction -4.586652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35534E+00 rms(broyden)= 0.35534E+00 rms(prec ) = 0.36625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 14.9201 2.0661 1.8733 1.8733 1.1969 1.1969 0.7047 0.7047 0.7042 0.6307 0.6307 0.4968 0.1069 0.3701 0.3163 0.3163 0.2974 0.2617 0.2461 0.2073 0.1937 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06499304 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406519.68389226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53434116 PAW double counting = 61430.50443459 -59806.59031256 entropy T*S EENTRO = 0.01104688 eigenvalues EBANDS = -2335.68759259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43246017 eV energy without entropy = -415.44350705 energy(sigma->0) = -415.43614246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.1930521E+00 (-0.4701540E-02) number of electron 674.0000010 magnetization 5.7299126 augmentation part 200.0682963 magnetization 4.6736477 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.137305 electrons x Angstroem Tr[quadrupol] -14244.710260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction -3.555999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32724E+00 rms(broyden)= 0.32724E+00 rms(prec ) = 0.34697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 16.8785 1.9718 1.9718 1.9629 1.3133 1.3133 0.7995 0.7995 0.6941 0.6941 0.6696 0.5515 0.1069 0.3782 0.3166 0.3166 0.3050 0.2662 0.2528 0.2075 0.1934 0.1979 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09583241 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406495.49135811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14497327 PAW double counting = 61472.20803954 -59848.85517626 entropy T*S EENTRO = 0.00734630 eigenvalues EBANDS = -2360.14969097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62551227 eV energy without entropy = -415.63285856 energy(sigma->0) = -415.62796103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.3819013E+00 (-0.4014256E-02) number of electron 674.0000010 magnetization 4.8374421 augmentation part 200.1124972 magnetization 3.9652147 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.120834 electrons x Angstroem Tr[quadrupol] -14243.977429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -2.408383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22558E+00 rms(broyden)= 0.22558E+00 rms(prec ) = 0.24513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 19.6614 2.0802 2.0802 1.8153 1.5797 1.5797 0.8978 0.8978 0.6839 0.6839 0.6310 0.6310 0.4465 0.1069 0.3677 0.3165 0.3165 0.3136 0.2597 0.2521 0.2073 0.1936 0.1657 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24357335 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406466.13879299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51455778 PAW double counting = 61528.39019742 -59905.78016071 entropy T*S EENTRO = 0.00583412 eigenvalues EBANDS = -2389.65714410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00741355 eV energy without entropy = -416.01324767 energy(sigma->0) = -416.00935826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10588 total energy-change (2. order) :-0.5843638E+00 (-0.3653157E-02) number of electron 674.0000010 magnetization 4.4177321 augmentation part 200.1800869 magnetization 3.6394970 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.100705 electrons x Angstroem Tr[quadrupol] -14243.126428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -1.105785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15872E+00 rms(broyden)= 0.15872E+00 rms(prec ) = 0.17641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 21.1540 2.2879 2.2879 1.8001 1.8001 1.5571 0.9063 0.9063 0.6854 0.6854 0.6675 0.6675 0.5667 0.1069 0.3928 0.3166 0.3166 0.3259 0.3037 0.2608 0.2501 0.2073 0.1937 0.1657 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54630162 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406432.29920361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66923114 PAW double counting = 61583.06690461 -59961.23724148 entropy T*S EENTRO = 0.00492603 eigenvalues EBANDS = -2423.75721726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59177739 eV energy without entropy = -416.59670342 energy(sigma->0) = -416.59341940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.3309481E+00 (-0.1887018E-02) number of electron 674.0000010 magnetization 3.6806410 augmentation part 200.2074686 magnetization 2.9694115 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.051847 electrons x Angstroem Tr[quadrupol] -14242.508899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -2.425611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12690E+00 rms(broyden)= 0.12690E+00 rms(prec ) = 0.13314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 21.9669 2.3500 2.3500 1.9283 1.9283 1.4349 0.9185 0.9185 0.6931 0.6931 0.7123 0.7123 0.5774 0.4277 0.1069 0.3553 0.3164 0.3164 0.3105 0.2715 0.2600 0.2511 0.2073 0.1937 0.1657 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22669346 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406414.58032269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22111676 PAW double counting = 61600.03020948 -59978.45777318 entropy T*S EENTRO = 0.00426833 eigenvalues EBANDS = -2439.78143920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92272549 eV energy without entropy = -416.92699382 energy(sigma->0) = -416.92414826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.1671484E+00 (-0.1147497E-02) number of electron 674.0000010 magnetization 3.0061828 augmentation part 200.2248813 magnetization 2.4540396 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.016865 electrons x Angstroem Tr[quadrupol] -14242.078565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.040592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10040E+00 rms(broyden)= 0.10040E+00 rms(prec ) = 0.10634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 22.5093 2.4648 2.4648 1.8797 1.8797 1.4207 0.9386 0.9386 0.6982 0.6982 0.7593 0.7593 0.5675 0.5032 0.1069 0.3845 0.3167 0.3167 0.3209 0.3045 0.2599 0.2538 0.2073 0.2239 0.1937 0.1657 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61178264 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406398.54717550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94547159 PAW double counting = 61613.68988075 -59992.35564072 entropy T*S EENTRO = 0.00286048 eigenvalues EBANDS = -2456.85157474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08987393 eV energy without entropy = -417.09273441 energy(sigma->0) = -417.09082742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10423 total energy-change (2. order) :-0.8570522E-01 (-0.6934303E-03) number of electron 674.0000010 magnetization 1.9757931 augmentation part 200.2365936 magnetization 1.5610998 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.004824 electrons x Angstroem Tr[quadrupol] -14241.737621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.326443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86976E-01 rms(broyden)= 0.86974E-01 rms(prec ) = 0.90522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 22.9689 2.6322 2.6322 1.7559 1.7559 1.4496 1.0381 1.0381 0.8123 0.8123 0.6926 0.6926 0.5897 0.5897 0.4206 0.1069 0.3165 0.3165 0.3456 0.3096 0.2739 0.2608 0.2496 0.2073 0.1937 0.1657 0.1701 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32593952 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406387.28578844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78811661 PAW double counting = 61619.36242815 -59998.15321399 entropy T*S EENTRO = 0.00093736 eigenvalues EBANDS = -2468.62851992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17557915 eV energy without entropy = -417.17651651 energy(sigma->0) = -417.17589160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.9401400E-01 (-0.9575200E-03) number of electron 674.0000010 magnetization 1.3562846 augmentation part 200.2425003 magnetization 1.1605769 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.008133 electrons x Angstroem Tr[quadrupol] -14241.179342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.550353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89782E-01 rms(broyden)= 0.89780E-01 rms(prec ) = 0.10278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 23.1441 2.6929 2.6929 1.7206 1.5197 1.5197 1.1667 1.1667 0.6912 0.6912 0.7841 0.7841 0.7008 0.5441 0.5441 0.1069 0.3840 0.3557 0.3164 0.3164 0.3104 0.2719 0.2600 0.2513 0.2073 0.1937 0.1658 0.1716 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10202837 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406370.33268121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62270054 PAW double counting = 61617.05239073 -59995.85721648 entropy T*S EENTRO = -0.00088159 eigenvalues EBANDS = -2485.27045507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26959315 eV energy without entropy = -417.26871156 energy(sigma->0) = -417.26929929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.4668809E-01 (-0.8344789E-03) number of electron 674.0000010 magnetization 0.6300132 augmentation part 200.2361976 magnetization 0.5582930 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.012585 electrons x Angstroem Tr[quadrupol] -14240.796409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.814066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56450E-01 rms(broyden)= 0.56448E-01 rms(prec ) = 0.61142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 23.6653 2.7990 2.7990 2.1403 1.4440 1.4440 1.4144 1.0475 1.0475 0.7859 0.7859 0.6927 0.6927 0.6102 0.5528 0.4677 0.1069 0.3662 0.3163 0.3163 0.3267 0.3064 0.2630 0.2555 0.2504 0.2073 0.1937 0.1713 0.1658 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83831217 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406359.35229192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57650246 PAW double counting = 61600.40082329 -59978.95249962 entropy T*S EENTRO = -0.00073564 eigenvalues EBANDS = -2496.24091354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31628124 eV energy without entropy = -417.31554560 energy(sigma->0) = -417.31603602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.1307445E+00 (-0.1029892E-02) number of electron 674.0000010 magnetization -0.1520741 augmentation part 200.2321048 magnetization -0.0829014 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.007892 electrons x Angstroem Tr[quadrupol] -14240.414486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.486969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56215E-01 rms(broyden)= 0.56212E-01 rms(prec ) = 0.61877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 24.1296 2.8113 2.8113 2.3379 1.6087 1.6087 1.6218 1.0531 1.0531 0.7979 0.7979 0.6935 0.6935 0.6335 0.5244 0.5244 0.4040 0.1069 0.3608 0.3165 0.3165 0.3052 0.3052 0.2594 0.2514 0.2514 0.2073 0.1937 0.1711 0.1658 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16541273 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406347.03530538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44086151 PAW double counting = 61589.68169584 -59968.04857410 entropy T*S EENTRO = -0.00067020 eigenvalues EBANDS = -2509.06496769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44702573 eV energy without entropy = -417.44635553 energy(sigma->0) = -417.44680233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.9238892E-01 (-0.1208395E-02) number of electron 674.0000010 magnetization -0.4407104 augmentation part 200.2328070 magnetization -0.2252975 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.014104 electrons x Angstroem Tr[quadrupol] -14239.981195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.828167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65721E-01 rms(broyden)= 0.65720E-01 rms(prec ) = 0.71386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 24.3200 3.9210 2.2730 2.2730 1.7416 1.6332 1.6332 1.1127 1.1127 0.8131 0.8131 0.6926 0.6926 0.6250 0.5715 0.5715 0.4502 0.1069 0.3632 0.3164 0.3164 0.3310 0.3115 0.2610 0.2610 0.2514 0.2073 0.2289 0.1937 0.1711 0.1658 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82421009 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406333.78249667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32231952 PAW double counting = 61589.48874545 -59967.81006512 entropy T*S EENTRO = -0.00034712 eigenvalues EBANDS = -2521.99630236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53941465 eV energy without entropy = -417.53906753 energy(sigma->0) = -417.53929894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.5240583E-01 (-0.5549900E-03) number of electron 674.0000010 magnetization -0.4503930 augmentation part 200.2325931 magnetization -0.1927687 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.025045 electrons x Angstroem Tr[quadrupol] -14239.752112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.395865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56595E-01 rms(broyden)= 0.56594E-01 rms(prec ) = 0.59161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 24.3878 4.9094 2.3891 2.3891 1.6892 1.4706 1.4706 1.3059 1.3059 0.8599 0.8599 0.6912 0.6912 0.6350 0.6350 0.5340 0.5340 0.1069 0.3805 0.3705 0.3164 0.3164 0.3071 0.3001 0.2605 0.2515 0.2515 0.2073 0.1937 0.1658 0.1675 0.1710 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25649936 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406327.26001392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25993932 PAW double counting = 61591.11174985 -59969.41782608 entropy T*S EENTRO = 0.00021185 eigenvalues EBANDS = -2527.95690242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59182048 eV energy without entropy = -417.59203233 energy(sigma->0) = -417.59189110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11734 total energy-change (2. order) :-0.7528564E-01 (-0.7434665E-03) number of electron 674.0000010 magnetization -0.2603233 augmentation part 200.2305393 magnetization -0.0280657 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.042761 electrons x Angstroem Tr[quadrupol] -14239.553100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.255682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41278E-01 rms(broyden)= 0.41277E-01 rms(prec ) = 0.42540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 24.3465 5.4197 2.5243 2.5243 1.5717 1.4577 1.4577 1.3718 1.3718 0.8883 0.8883 0.6914 0.6914 0.6840 0.6840 0.5379 0.4783 0.4783 0.1069 0.3790 0.3497 0.3164 0.3164 0.3093 0.2860 0.2605 0.2508 0.2494 0.2073 0.1937 0.1712 0.1679 0.1659 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39664768 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406322.33423567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19647076 PAW double counting = 61591.12551560 -59969.37142507 entropy T*S EENTRO = 0.00009738 eigenvalues EBANDS = -2532.09469837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66710612 eV energy without entropy = -417.66720350 energy(sigma->0) = -417.66713858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11382 total energy-change (2. order) :-0.4156245E-01 (-0.4227911E-03) number of electron 674.0000010 magnetization -0.1785881 augmentation part 200.2264030 magnetization -0.0141026 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.057686 electrons x Angstroem Tr[quadrupol] -14239.475173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.870867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25915E-01 rms(broyden)= 0.25915E-01 rms(prec ) = 0.26463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 24.4483 6.1278 2.6051 2.6051 1.4493 1.4493 1.5522 1.4298 1.4298 0.8594 0.8594 0.8382 0.8382 0.6924 0.6924 0.5980 0.5439 0.5439 0.1069 0.3985 0.3703 0.3165 0.3165 0.3124 0.3124 0.2702 0.2605 0.2489 0.2489 0.2073 0.1937 0.1713 0.1679 0.1659 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78141846 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406320.88856894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17869521 PAW double counting = 61589.95064005 -59968.13276724 entropy T*S EENTRO = -0.00005942 eigenvalues EBANDS = -2533.01254826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70866857 eV energy without entropy = -417.70860915 energy(sigma->0) = -417.70864876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.6006648E-01 (-0.4327131E-03) number of electron 674.0000010 magnetization -0.2062660 augmentation part 200.2256373 magnetization -0.0934983 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.072360 electrons x Angstroem Tr[quadrupol] -14239.383613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -3.385295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20268E-01 rms(broyden)= 0.20267E-01 rms(prec ) = 0.21104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 24.5941 7.5844 2.7014 2.7014 1.6637 1.6637 1.4905 1.4905 1.3492 0.9113 0.9113 0.8260 0.8260 0.6919 0.6919 0.6424 0.6424 0.5617 0.5617 0.1069 0.3881 0.3642 0.3164 0.3164 0.3093 0.3093 0.2672 0.2603 0.2511 0.2464 0.2073 0.1937 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26693544 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.63678548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12541161 PAW double counting = 61591.46968253 -59969.65486053 entropy T*S EENTRO = -0.00024150 eigenvalues EBANDS = -2534.75339869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76873505 eV energy without entropy = -417.76849355 energy(sigma->0) = -417.76865455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.6619803E-01 (-0.2679664E-03) number of electron 674.0000010 magnetization -0.1438053 augmentation part 200.2275549 magnetization -0.0478313 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.082514 electrons x Angstroem Tr[quadrupol] -14239.292996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -3.614119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16922E-01 rms(broyden)= 0.16922E-01 rms(prec ) = 0.18827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6055 24.5899 9.1257 2.8296 2.8296 1.9615 1.5523 1.5523 1.4345 1.4345 0.9752 0.9752 0.8891 0.7986 0.7986 0.6918 0.6918 0.6320 0.5356 0.5356 0.1069 0.4037 0.3704 0.3164 0.3164 0.3484 0.3071 0.3071 0.2661 0.2597 0.2510 0.2466 0.2073 0.1937 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03806476 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406315.82196226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04921765 PAW double counting = 61595.47376758 -59973.72334980 entropy T*S EENTRO = -0.00029940 eigenvalues EBANDS = -2537.26489317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83493308 eV energy without entropy = -417.83463368 energy(sigma->0) = -417.83483328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) :-0.9083350E-01 (-0.2280060E-03) number of electron 674.0000010 magnetization -0.0685323 augmentation part 200.2290108 magnetization -0.0075722 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.092082 electrons x Angstroem Tr[quadrupol] -14239.249106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -3.758488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10790E-01 rms(broyden)= 0.10790E-01 rms(prec ) = 0.11349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 24.4785 10.5076 2.9290 2.9290 2.1748 1.5770 1.5770 1.5172 1.5172 1.0143 1.0143 0.9430 0.7922 0.7922 0.6918 0.6918 0.6307 0.5681 0.5681 0.5090 0.1069 0.3882 0.3678 0.3164 0.3164 0.3127 0.3127 0.2873 0.2644 0.2590 0.2515 0.2461 0.2073 0.1937 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89364712 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406314.50563199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95998799 PAW double counting = 61597.58132005 -59975.86552167 entropy T*S EENTRO = -0.00032435 eigenvalues EBANDS = -2538.40376528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92576658 eV energy without entropy = -417.92544223 energy(sigma->0) = -417.92565846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.3165477E-01 (-0.6384271E-04) number of electron 674.0000010 magnetization -0.0437985 augmentation part 200.2295819 magnetization -0.0107480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098835 electrons x Angstroem Tr[quadrupol] -14239.259646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -3.739209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81012E-02 rms(broyden)= 0.81007E-02 rms(prec ) = 0.90167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 24.4296 11.3056 3.0000 3.0000 2.3477 1.5756 1.5756 1.5673 1.5673 1.0381 1.0381 0.9584 0.8110 0.8110 0.6918 0.6918 0.6401 0.5596 0.5596 0.5605 0.1069 0.4125 0.3800 0.3608 0.3164 0.3164 0.3096 0.3096 0.2073 0.2715 0.2617 0.2595 0.2510 0.2462 0.1937 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91288883 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406314.69605400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93359269 PAW double counting = 61597.84382381 -59976.13784079 entropy T*S EENTRO = -0.00035923 eigenvalues EBANDS = -2538.22799422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95742135 eV energy without entropy = -417.95706211 energy(sigma->0) = -417.95730160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) :-0.6132937E-02 (-0.2046233E-04) number of electron 674.0000010 magnetization -0.0298304 augmentation part 200.2306026 magnetization -0.0082908 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.104259 electrons x Angstroem Tr[quadrupol] -14239.273467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -3.633354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42343E-02 rms(broyden)= 0.42338E-02 rms(prec ) = 0.46175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6207 24.3948 11.6819 2.9884 2.9884 2.3864 1.6537 1.6537 1.5658 1.5658 1.0437 1.0437 1.0094 0.8270 0.8270 0.6918 0.6918 0.7059 0.6118 0.6118 0.5445 0.5445 0.1069 0.3886 0.3714 0.3164 0.3164 0.3346 0.3065 0.3065 0.2073 0.1937 0.2683 0.2602 0.2457 0.2514 0.2514 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01871118 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406314.85441942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92626113 PAW double counting = 61598.79553513 -59977.11448866 entropy T*S EENTRO = -0.00042055 eigenvalues EBANDS = -2538.14925465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96355428 eV energy without entropy = -417.96313373 energy(sigma->0) = -417.96341410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8592 total energy-change (2. order) :-0.9232527E-03 (-0.6867004E-05) number of electron 674.0000010 magnetization -0.0094246 augmentation part 200.2306265 magnetization 0.0065391 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107372 electrons x Angstroem Tr[quadrupol] -14239.296302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -3.421493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33687E-02 rms(broyden)= 0.33685E-02 rms(prec ) = 0.40252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 24.3634 11.8681 2.9220 2.9220 2.2485 1.9879 1.5551 1.5551 1.6239 1.2539 1.0544 1.0544 0.8320 0.8320 0.6919 0.6919 0.7956 0.6481 0.6481 0.5453 0.5453 0.1069 0.3914 0.3914 0.3594 0.3164 0.3164 0.3120 0.3120 0.2976 0.2073 0.1937 0.2658 0.2599 0.2515 0.2474 0.2446 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23055255 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406315.24043372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92681770 PAW double counting = 61598.57608011 -59976.89838399 entropy T*S EENTRO = -0.00042218 eigenvalues EBANDS = -2537.97320957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96447754 eV energy without entropy = -417.96405535 energy(sigma->0) = -417.96433681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7990 total energy-change (2. order) :-0.3142755E-03 (-0.3721052E-05) number of electron 674.0000010 magnetization -0.0017896 augmentation part 200.2301437 magnetization 0.0072400 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.110228 electrons x Angstroem Tr[quadrupol] -14239.342757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -2.854754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22449E-02 rms(broyden)= 0.22446E-02 rms(prec ) = 0.25481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 24.3562 11.9464 3.0208 3.0208 2.1407 2.1407 1.5409 1.5409 1.4673 1.4673 1.0217 1.0217 0.8666 0.8666 0.6918 0.6918 0.7879 0.7879 0.7277 0.5471 0.5471 0.5208 0.1069 0.4025 0.3722 0.3571 0.3164 0.3164 0.3100 0.3100 0.2865 0.2073 0.1937 0.2657 0.2601 0.2506 0.2476 0.2436 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79727340 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406315.86877766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92996500 PAW double counting = 61597.79686458 -59976.11361732 entropy T*S EENTRO = -0.00042408 eigenvalues EBANDS = -2537.92059730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96479181 eV energy without entropy = -417.96436773 energy(sigma->0) = -417.96465045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7283 total energy-change (2. order) :-0.5206941E-03 (-0.1825021E-05) number of electron 674.0000010 magnetization 0.0111821 augmentation part 200.2303979 magnetization 0.0168251 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.111867 electrons x Angstroem Tr[quadrupol] -14239.364677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction -2.563432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20006E-02 rms(broyden)= 0.20003E-02 rms(prec ) = 0.24451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 24.3343 12.0041 3.0139 3.0139 2.3964 2.3964 1.5407 1.5407 1.4766 1.4766 1.1817 1.0166 1.0166 0.8548 0.8232 0.8232 0.6919 0.6919 0.6326 0.6068 0.5497 0.5497 0.1069 0.4167 0.3906 0.3657 0.3164 0.3164 0.3324 0.3075 0.3075 0.2073 0.1937 0.2784 0.2648 0.2595 0.2515 0.2463 0.2423 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08858461 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406316.17692004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92948700 PAW double counting = 61597.88670847 -59976.21029482 entropy T*S EENTRO = -0.00043916 eigenvalues EBANDS = -2537.89696013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96531251 eV energy without entropy = -417.96487335 energy(sigma->0) = -417.96516612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7170 total energy-change (2. order) :-0.3261450E-03 (-0.1564194E-05) number of electron 674.0000010 magnetization 0.0147517 augmentation part 200.2303919 magnetization 0.0157364 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.116554 electrons x Angstroem Tr[quadrupol] -14239.157775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -6.843871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32840E-02 rms(broyden)= 0.32838E-02 rms(prec ) = 0.46589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 24.3290 12.0523 3.0857 3.0538 2.6070 2.6070 1.5480 1.5480 1.5430 1.5430 1.2994 1.0491 1.0491 0.8309 0.8309 0.6918 0.6918 0.7935 0.6618 0.6618 0.5490 0.5490 0.5488 0.1069 0.3913 0.3913 0.3164 0.3164 0.3537 0.3262 0.3084 0.3084 0.2073 0.1937 0.2741 0.2648 0.2594 0.2512 0.2467 0.2418 0.1713 0.1679 0.1659 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80811480 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406316.68726657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93052847 PAW double counting = 61597.69128736 -59976.01738627 entropy T*S EENTRO = -0.00044479 eigenvalues EBANDS = -2533.10499321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96563865 eV energy without entropy = -417.96519386 energy(sigma->0) = -417.96549039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6634 total energy-change (2. order) :-0.2063734E-03 (-0.6356391E-06) number of electron 674.0000010 magnetization 0.0119645 augmentation part 200.2302143 magnetization 0.0114555 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.119921 electrons x Angstroem Tr[quadrupol] -14239.053580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -9.188369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26291E-02 rms(broyden)= 0.26290E-02 rms(prec ) = 0.38773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 24.2494 12.0620 3.8460 2.4085 2.1438 2.1438 1.5236 1.5236 1.3972 1.3972 0.9969 0.8459 0.8459 0.7133 0.7133 0.6068 0.6068 0.5454 0.5454 0.0924 0.4192 0.4108 0.3640 0.3640 0.1712 0.1679 0.1658 0.1655 0.1937 0.2077 0.3203 0.3059 0.3016 0.2913 0.2704 0.2418 0.2464 0.2630 0.2517 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46359321 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.01267269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93193610 PAW double counting = 61597.26110477 -59975.58287564 entropy T*S EENTRO = -0.00043766 eigenvalues EBANDS = -2530.44101468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96584502 eV energy without entropy = -417.96540736 energy(sigma->0) = -417.96569914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6480 total energy-change (2. order) :-0.2584090E-03 (-0.5522151E-06) number of electron 674.0000010 magnetization 0.0092942 augmentation part 200.2303927 magnetization 0.0089254 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.120590 electrons x Angstroem Tr[quadrupol] -14239.020807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -9.959248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14400E-02 rms(broyden)= 0.14398E-02 rms(prec ) = 0.19031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 24.2437 12.0575 3.9412 2.4999 2.2132 2.2132 1.5218 1.5218 1.4228 1.4228 1.0228 0.8734 0.8734 0.7115 0.7115 0.5882 0.5882 0.5872 0.5326 0.5326 0.0652 0.4029 0.4029 0.3554 0.3554 0.1712 0.1679 0.1655 0.1658 0.1937 0.2076 0.3190 0.3064 0.2875 0.2875 0.2739 0.2416 0.2468 0.2512 0.2642 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.69270965 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.13384977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93132857 PAW double counting = 61597.42926048 -59975.75475124 entropy T*S EENTRO = -0.00043553 eigenvalues EBANDS = -2529.54488717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96610343 eV energy without entropy = -417.96566791 energy(sigma->0) = -417.96595826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6101 total energy-change (2. order) :-0.2471901E-03 (-0.3717341E-06) number of electron 674.0000010 magnetization 0.0085338 augmentation part 200.2303458 magnetization 0.0085435 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.120828 electrons x Angstroem Tr[quadrupol] -14239.007518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -10.339402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93506E-03 rms(broyden)= 0.93456E-03 rms(prec ) = 0.11513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5758 24.2474 12.0449 3.9844 2.5587 2.2284 2.2284 1.5157 1.5157 1.4398 1.4398 0.9694 0.8849 0.8849 0.7153 0.7153 0.6601 0.6601 0.6303 0.5587 0.5587 0.0588 0.4419 0.4081 0.3693 0.3693 0.1712 0.1679 0.1655 0.1658 0.3245 0.3165 0.1936 0.2078 0.3046 0.2879 0.2798 0.2649 0.2595 0.2400 0.2455 0.2490 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31255419 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.35283175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93170187 PAW double counting = 61597.28422328 -59975.60885019 entropy T*S EENTRO = -0.00043747 eigenvalues EBANDS = -2528.94723212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96635062 eV energy without entropy = -417.96591315 energy(sigma->0) = -417.96620480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5164 total energy-change (2. order) :-0.2081473E-03 (-0.1951075E-06) number of electron 674.0000010 magnetization 0.0048055 augmentation part 200.2302065 magnetization 0.0049885 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.120957 electrons x Angstroem Tr[quadrupol] -14239.009839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -10.350446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98410E-03 rms(broyden)= 0.98376E-03 rms(prec ) = 0.13922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 24.2634 12.0163 4.0635 2.6065 2.2282 2.2282 1.5200 1.5200 1.4698 1.4698 1.0258 1.0258 0.9861 0.7735 0.7735 0.7722 0.6791 0.6330 0.5807 0.5807 0.5406 0.0591 0.4115 0.4115 0.3666 0.3666 0.1712 0.1679 0.1655 0.1658 0.1936 0.2078 0.3198 0.3141 0.3047 0.2873 0.2732 0.2408 0.2641 0.2591 0.2467 0.2483 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.30150926 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.54641542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93223426 PAW double counting = 61597.16120581 -59975.48477340 entropy T*S EENTRO = -0.00043340 eigenvalues EBANDS = -2528.74440744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96655877 eV energy without entropy = -417.96612537 energy(sigma->0) = -417.96641431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4355 total energy-change (2. order) :-0.2433900E-03 (-0.1126339E-06) number of electron 674.0000010 magnetization 0.0002717 augmentation part 200.2301440 magnetization 0.0012867 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.121000 electrons x Angstroem Tr[quadrupol] -14239.026306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -9.993042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54367E-03 rms(broyden)= 0.54307E-03 rms(prec ) = 0.69736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 24.2757 11.9874 4.2504 2.9967 2.1093 2.1093 2.1034 1.5112 1.5112 1.2682 1.2682 1.0448 1.0448 0.7842 0.7842 0.7319 0.7319 0.6157 0.6157 0.5642 0.5642 0.0551 0.4800 0.4028 0.3876 0.3608 0.3608 0.1712 0.1679 0.1655 0.1658 0.1936 0.2077 0.3190 0.3130 0.3042 0.2872 0.2725 0.2642 0.2408 0.2590 0.2474 0.2474 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.65891289 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.65160412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93238611 PAW double counting = 61597.06489433 -59975.38813160 entropy T*S EENTRO = -0.00043675 eigenvalues EBANDS = -2528.99734459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96680216 eV energy without entropy = -417.96636541 energy(sigma->0) = -417.96665658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5070 total energy-change (2. order) :-0.3840915E-03 (-0.1669178E-06) number of electron 674.0000010 magnetization 0.0000040 augmentation part 200.2300912 magnetization 0.0017205 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.121144 electrons x Angstroem Tr[quadrupol] -14239.041677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -9.643527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41253E-03 rms(broyden)= 0.41174E-03 rms(prec ) = 0.43168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 21.4054 11.7463 4.3704 2.8910 2.2784 1.9741 1.6199 1.6199 1.4387 1.2795 0.9611 0.7989 0.7989 0.8036 0.6129 0.6129 0.6245 0.0407 0.5268 0.5023 0.4379 0.3952 0.3709 0.3505 0.1937 0.1710 0.1678 0.1655 0.1659 0.3324 0.3040 0.3040 0.3021 0.2732 0.2642 0.2554 0.2403 0.2434 0.2485 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00842675 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.77149760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93237547 PAW double counting = 61597.00642291 -59975.33015051 entropy T*S EENTRO = -0.00043453 eigenvalues EBANDS = -2529.22685030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96718625 eV energy without entropy = -417.96675172 energy(sigma->0) = -417.96704141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3914 total energy-change (2. order) :-0.3332101E-03 (-0.1108908E-06) number of electron 674.0000010 magnetization 0.0001305 augmentation part 200.2300952 magnetization 0.0014798 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.120910 electrons x Angstroem Tr[quadrupol] -14239.076127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -8.903422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60821E-03 rms(broyden)= 0.60768E-03 rms(prec ) = 0.81231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 21.4098 11.7732 4.4293 3.1895 2.2642 2.1266 1.6390 1.6390 1.3986 1.3986 1.0219 0.8717 0.8717 0.7728 0.6333 0.6333 0.6264 0.0439 0.5424 0.5287 0.4331 0.4008 0.3936 0.3712 0.1937 0.1710 0.1678 0.1654 0.1659 0.3321 0.3296 0.3029 0.3029 0.3031 0.2728 0.2642 0.2553 0.2391 0.2413 0.2486 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74853381 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.86402593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93226965 PAW double counting = 61597.07427719 -59975.39907371 entropy T*S EENTRO = -0.00043671 eigenvalues EBANDS = -2529.87358531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96751946 eV energy without entropy = -417.96708275 energy(sigma->0) = -417.96737389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3731 total energy-change (2. order) :-0.2182809E-03 (-0.7514124E-07) number of electron 674.0000010 magnetization 0.0005353 augmentation part 200.2300678 magnetization 0.0015602 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.120850 electrons x Angstroem Tr[quadrupol] -14239.110205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -8.177832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43840E-03 rms(broyden)= 0.43768E-03 rms(prec ) = 0.57098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 21.3971 11.7843 4.6770 3.4240 2.2461 2.2461 1.6583 1.6583 1.4433 1.4433 1.0678 0.9023 0.9023 0.7680 0.6615 0.6615 0.6302 0.6061 0.0436 0.5529 0.4574 0.4485 0.3976 0.3676 0.3676 0.1936 0.1711 0.1679 0.1655 0.1659 0.3325 0.3140 0.3035 0.2959 0.2959 0.2727 0.2642 0.2547 0.2389 0.2418 0.2479 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47412425 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.93299347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93230619 PAW double counting = 61597.08955861 -59975.41478651 entropy T*S EENTRO = -0.00043519 eigenvalues EBANDS = -2530.53003320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96773774 eV energy without entropy = -417.96730255 energy(sigma->0) = -417.96759268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.1884369E-03 (-0.7646316E-07) number of electron 674.0000010 magnetization 0.0003798 augmentation part 200.2300347 magnetization 0.0010416 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.120802 electrons x Angstroem Tr[quadrupol] -14239.144277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -7.453718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29901E-03 rms(broyden)= 0.29795E-03 rms(prec ) = 0.36570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 21.3734 11.7795 5.3896 3.5816 2.3298 2.3138 1.6290 1.6290 1.5482 1.5482 1.2445 0.9683 0.8590 0.8590 0.7765 0.6326 0.6326 0.6287 0.5817 0.0447 0.5054 0.4542 0.4350 0.3951 0.3713 0.1937 0.1711 0.1679 0.1654 0.1659 0.3455 0.3319 0.3122 0.3038 0.2889 0.2862 0.2711 0.2363 0.2641 0.2548 0.2409 0.2489 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.19823827 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406317.99577257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93235727 PAW double counting = 61597.10250223 -59975.42804250 entropy T*S EENTRO = -0.00043729 eigenvalues EBANDS = -2531.19129315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96792618 eV energy without entropy = -417.96748889 energy(sigma->0) = -417.96778042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3514 total energy-change (2. order) :-0.1491346E-03 (-0.5198578E-07) number of electron 674.0000010 magnetization 0.0000373 augmentation part 200.2300165 magnetization 0.0005351 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.120675 electrons x Angstroem Tr[quadrupol] -14239.178482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -6.725803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25749E-03 rms(broyden)= 0.25627E-03 rms(prec ) = 0.31432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 21.4483 11.7631 6.1640 3.7545 2.4726 2.2836 1.8517 1.6404 1.6404 1.3871 1.3871 0.9612 0.8902 0.8902 0.7856 0.6440 0.6440 0.0417 0.6340 0.6164 0.5526 0.4503 0.4503 0.3977 0.1711 0.1679 0.1654 0.1659 0.1937 0.3707 0.3621 0.3403 0.3274 0.3009 0.3009 0.3024 0.2341 0.2410 0.2466 0.2494 0.2548 0.2752 0.2638 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92615455 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.03291144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93234505 PAW double counting = 61597.10657522 -59975.43225247 entropy T*S EENTRO = -0.00043774 eigenvalues EBANDS = -2531.88207004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96807531 eV energy without entropy = -417.96763758 energy(sigma->0) = -417.96792940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3517 total energy-change (2. order) :-0.9175107E-04 (-0.5325472E-07) number of electron 674.0000010 magnetization -0.0013531 augmentation part 200.2300052 magnetization -0.0009244 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.120629 electrons x Angstroem Tr[quadrupol] -14239.195084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -6.363298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16062E-03 rms(broyden)= 0.15866E-03 rms(prec ) = 0.18242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 12.0122 6.7314 6.7314 3.5437 2.3262 2.3262 1.7656 1.4382 1.4382 0.8928 0.8928 0.9726 0.8620 0.8620 0.7851 0.0475 0.6399 0.5756 0.5756 0.5175 0.5175 0.4197 0.3803 0.1710 0.1657 0.1655 0.1678 0.3493 0.3391 0.3324 0.3066 0.2973 0.2884 0.2738 0.2410 0.2455 0.2455 0.2494 0.2629 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28865914 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.04891199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93232237 PAW double counting = 61597.09368574 -59975.41930343 entropy T*S EENTRO = -0.00043814 eigenvalues EBANDS = -2532.22870232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96816707 eV energy without entropy = -417.96772893 energy(sigma->0) = -417.96802102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.7190223E-04 (-0.4551467E-07) number of electron 674.0000010 magnetization -0.0017368 augmentation part 200.2300165 magnetization -0.0010697 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.120483 electrons x Angstroem Tr[quadrupol] -14239.229965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -5.636660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20060E-03 rms(broyden)= 0.19903E-03 rms(prec ) = 0.25304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 12.0717 7.2411 7.2411 3.6583 2.4757 2.2962 1.7970 1.5018 1.5018 1.0178 1.0178 0.9437 0.9437 0.8065 0.8065 0.6998 0.0486 0.6035 0.5476 0.5476 0.5429 0.4301 0.4191 0.3788 0.1711 0.1678 0.1657 0.1655 0.3445 0.3391 0.3319 0.3066 0.2932 0.2859 0.2718 0.2630 0.2502 0.2485 0.2463 0.2410 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01529825 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.03824653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93219690 PAW double counting = 61597.07187738 -59975.39726579 entropy T*S EENTRO = -0.00043799 eigenvalues EBANDS = -2532.96618275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96823897 eV energy without entropy = -417.96780098 energy(sigma->0) = -417.96809297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3207 total energy-change (2. order) :-0.4049312E-04 (-0.4101924E-07) number of electron 674.0000010 magnetization -0.0007204 augmentation part 200.2300197 magnetization -0.0000890 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.120467 electrons x Angstroem Tr[quadrupol] -14239.265038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -4.917039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93209E-04 rms(broyden)= 0.89784E-04 rms(prec ) = 0.92680E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 12.1205 7.5561 7.5561 3.6402 2.6071 2.2550 1.9214 1.6321 1.3909 1.1351 1.1351 0.9480 0.9480 0.7946 0.7946 0.7775 0.0548 0.6156 0.5468 0.5468 0.5431 0.5431 0.4172 0.3835 0.1711 0.1657 0.1655 0.1678 0.3514 0.3429 0.3429 0.3302 0.3059 0.2932 0.2854 0.2716 0.2630 0.2410 0.2432 0.2473 0.2475 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73491961 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.02632041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93211246 PAW double counting = 61597.06133168 -59975.38655758 entropy T*S EENTRO = -0.00043818 eigenvalues EBANDS = -2533.69784862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96827946 eV energy without entropy = -417.96784128 energy(sigma->0) = -417.96813340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) :-0.1140159E-04 (-0.1714758E-07) number of electron 674.0000010 magnetization -0.0003167 augmentation part 200.2300092 magnetization -0.0000166 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.120505 electrons x Angstroem Tr[quadrupol] -14239.301032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -4.199527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66986E-04 rms(broyden)= 0.62141E-04 rms(prec ) = 0.78699E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 12.1975 9.0459 6.7120 3.6093 2.6624 2.2007 2.2007 1.5723 1.5723 1.0630 1.0630 0.9707 0.9707 0.8788 0.8147 0.8097 0.6607 0.6332 0.5537 0.5537 0.5430 0.0537 0.4057 0.4057 0.3795 0.1711 0.1678 0.1655 0.1656 0.3549 0.3446 0.3296 0.3296 0.3060 0.2984 0.2777 0.2708 0.2629 0.2484 0.2470 0.2425 0.2425 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45243166 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.02955342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93213496 PAW double counting = 61597.06166781 -59975.38679894 entropy T*S EENTRO = -0.00043827 eigenvalues EBANDS = -2534.41225623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96829086 eV energy without entropy = -417.96785259 energy(sigma->0) = -417.96814477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9383250E-05 (-0.1682854E-07) number of electron 674.0000010 magnetization -0.0003167 augmentation part 200.2300092 magnetization -0.0000166 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.120507 electrons x Angstroem Tr[quadrupol] -14239.337165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -3.480497 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17146141 Ewald energy TEWEN = 356406.46388825 -Hartree energ DENC = -406318.02443130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93211875 PAW double counting = 61597.06807275 -59975.39316312 entropy T*S EENTRO = -0.00043828 eigenvalues EBANDS = -2535.13644200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96830025 eV energy without entropy = -417.96786196 energy(sigma->0) = -417.96815415 -------------------------------------------------------------------------------------------------------- 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 -73.8345 2 -73.8373 3 -73.8467 4 -73.8529 5 -73.8198 6 -73.8195 7 -73.8272 8 -73.8240 9 -73.8603 10 -73.8325 11 -73.8518 12 -73.8307 13 -73.8447 14 -73.8501 15 -73.8523 16 -73.8323 17 -74.3641 18 -74.3658 19 -74.3479 20 -74.3360 21 -74.3686 22 -74.3623 23 -74.3476 24 -74.3632 25 -74.3343 26 -74.3605 27 -74.3579 28 -74.3654 29 -74.3721 30 -74.3728 31 -74.3668 32 -74.3342 33 -74.3620 34 -74.3530 35 -74.3622 36 -74.3635 37 -74.3629 38 -74.3526 39 -74.3567 40 -74.3659 41 -74.3358 42 -74.3501 43 -74.3459 44 -74.3343 45 -74.3275 46 -74.3534 47 -74.3734 48 -74.3547 49 -73.8399 50 -73.8577 51 -73.8614 52 -73.8709 53 -74.2093 54 -73.8155 55 -73.8490 56 -73.8653 57 -73.8718 58 -73.8462 59 -73.8523 60 -73.8387 61 -73.8684 62 -73.8345 63 -73.8142 64 -73.8650 65 -40.1986 66 -39.9002 67 -39.5032 68 -40.7967 69 -76.9857 70 -77.1656 71 -77.0017 72 -75.9765 73 -95.0969 E-fermi : -0.1950 XC(G=0): -5.1120 alpha+bet : -5.3890 Fermi energy: -0.1949586452 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5637 1.00000 2 -21.5779 1.00000 3 -21.1712 1.00000 4 -20.6199 1.00000 5 -12.6870 1.00000 6 -9.8097 1.00000 7 -9.7788 1.00000 8 -9.4143 1.00000 9 -8.4382 1.00000 10 -7.9705 1.00000 11 -7.9438 1.00000 12 -7.9418 1.00000 13 -7.9392 1.00000 14 -7.9364 1.00000 15 -7.9340 1.00000 16 -7.7733 1.00000 17 -7.3116 1.00000 18 -7.2611 1.00000 19 -7.2043 1.00000 20 -7.0141 1.00000 21 -7.0114 1.00000 22 -7.0063 1.00000 23 -6.9465 1.00000 24 -6.8702 1.00000 25 -6.8675 1.00000 26 -6.8662 1.00000 27 -6.8556 1.00000 28 -6.8535 1.00000 29 -6.8495 1.00000 30 -6.8477 1.00000 31 -6.8399 1.00000 32 -6.6419 1.00000 33 -6.4052 1.00000 34 -6.4028 1.00000 35 -6.3881 1.00000 36 -6.1155 1.00000 37 -6.1126 1.00000 38 -6.1082 1.00000 39 -6.1071 1.00000 40 -6.1047 1.00000 41 -6.1025 1.00000 42 -6.1008 1.00000 43 -6.0981 1.00000 44 -6.0953 1.00000 45 -6.0914 1.00000 46 -6.0886 1.00000 47 -6.0862 1.00000 48 -6.0856 1.00000 49 -6.0807 1.00000 50 -6.0770 1.00000 51 -6.0101 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) -37.79825 E6 (eV) : -19.9960 E8 (eV) : -17.8022 % 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 391844.61333391676.87597************ -254.32141 -160.55880 117.06010 Hartree402163.29569401999.73858************ -211.76490 -137.59522 84.05442 E(xc) -2991.26903 -2991.18954 -3009.50465 -0.14111 -0.14085 0.11539 Local ************************812804.99712 463.73447 303.21840 -195.09619 n-local 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-.185E+02 -.399E-04 -.421E-04 -.147E-03 ----------------------------------------------------------------------------------------------- -.327E+02 -.997E+01 0.260E+02 0.313E-12 0.249E-12 0.773E-11 0.327E+02 0.997E+01 -.260E+02 0.109E-04 -.450E-03 -.292E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96267 6.34836 0.04181 0.001741 0.003481 0.003820 9.57864 8.75128 0.04014 0.003772 -0.000061 0.010476 8.19281 6.35116 0.06054 0.003875 -0.000319 0.011725 6.80692 8.74914 0.06155 0.004207 0.004215 0.007257 12.34718 3.94811 0.03634 0.002264 0.002061 -0.000525 10.96464 1.54864 0.04307 -0.001780 0.002683 0.000099 9.57962 3.94945 0.04736 0.001524 -0.000655 0.004628 2.64843 1.54893 0.03110 0.000201 0.000945 0.004764 15.12368 8.75010 0.06269 -0.004384 0.001009 0.006167 13.73550 6.35157 0.04742 0.000813 -0.002834 0.007828 12.34876 8.75051 0.04831 -0.000270 0.000254 0.003090 5.42283 6.35117 0.06154 -0.001546 0.001142 0.008723 8.19383 1.54882 0.04562 0.002637 0.000699 0.007043 6.80973 3.94994 0.05748 -0.001923 0.000831 -0.000033 5.42106 1.54754 0.04706 0.000848 0.003557 -0.003654 4.03559 3.94829 0.04349 -0.001648 0.004307 -0.003914 12.34802 7.14496 2.33909 -0.000378 -0.006053 -0.002333 10.95897 4.74174 2.34269 0.009656 -0.005937 -0.014254 9.57643 7.14977 2.34407 -0.001014 -0.006601 -0.002719 13.73356 4.74453 2.32925 -0.006348 -0.012952 -0.012401 10.96213 9.54424 2.34480 0.003429 0.006394 -0.014543 4.03260 2.34214 2.33268 0.000374 0.005181 -0.014831 8.19408 9.54496 2.33872 -0.005132 0.002486 -0.006907 12.34349 2.33626 2.33167 0.009057 0.009388 -0.002280 8.18785 4.74869 2.35748 -0.007730 -0.009578 -0.008009 6.80049 7.14167 2.37478 0.000360 -0.006781 -0.021378 5.41906 4.74498 2.35173 -0.006114 -0.017646 -0.012309 15.12394 7.14177 2.36280 -0.007369 -0.004258 -0.015985 9.57858 2.33942 2.34329 -0.009358 0.001722 -0.000549 13.73282 9.54281 2.34748 -0.001207 -0.006775 -0.003827 6.80668 2.34221 2.34398 -0.013029 0.002360 -0.005736 16.50755 9.53155 2.36127 -0.006692 -0.001177 -0.008572 5.42102 3.12786 4.59440 -0.002368 -0.002679 0.025131 4.02556 5.52849 4.60010 0.015360 0.009519 0.060043 2.62662 3.12911 4.57477 0.010767 -0.002710 0.026396 12.33682 5.52994 4.58730 0.004983 -0.006478 0.014970 6.81042 0.74003 4.60266 -0.008969 -0.012951 0.020970 10.96038 7.93507 4.59971 -0.009738 -0.009556 0.021336 4.02851 0.73732 4.59654 -0.006052 -0.013111 0.010360 13.73031 7.94162 4.60378 -0.000370 -0.013151 0.020916 9.57187 5.53297 4.60864 -0.010907 -0.007099 0.013034 8.20022 3.13719 4.60529 -0.028723 -0.004537 0.020004 6.79445 5.53246 4.63335 -0.014504 0.014373 0.073237 10.95312 3.13254 4.60967 0.007316 -0.011084 0.005567 8.19026 7.93949 4.61022 -0.006240 -0.022563 0.036067 1.25319 0.72873 4.60122 -0.010873 0.003384 0.009354 5.41632 7.91506 4.65732 -0.002477 -0.023036 0.034433 9.58006 0.73410 4.60467 -0.007073 -0.014258 0.018220 6.81080 3.88946 6.90451 -0.017385 0.027176 -0.017996 5.41372 1.51199 6.90337 -0.006984 -0.001990 -0.039356 4.00330 3.88341 6.85059 0.021077 0.028583 0.008778 8.19095 1.52277 6.91825 -0.022299 -0.017071 -0.016588 5.40682 6.29894 6.95105 -0.015921 0.018122 0.028649 15.10340 8.74063 6.91263 0.003254 -0.019205 -0.035516 13.69526 6.32691 6.86782 0.022307 -0.020477 -0.005757 12.33800 8.73107 6.90378 -0.005826 -0.014337 -0.023168 2.63407 1.51558 6.89929 0.004521 0.005681 -0.029496 12.33132 3.92283 6.90348 0.007077 -0.012424 -0.041936 10.95642 1.52780 6.91452 -0.007204 -0.018585 -0.018380 9.57265 3.92395 6.94215 -0.011040 -0.011679 -0.045351 9.56991 8.72429 6.90548 -0.009069 -0.013171 -0.022782 8.20095 6.32256 6.91848 -0.019616 -0.023214 0.002320 6.80842 8.73429 6.92065 -0.009426 -0.023494 -0.029543 10.94933 6.32689 6.90874 0.005538 -0.016442 -0.030025 8.76323 3.17757 9.23639 0.037058 -0.133225 -0.230900 8.32648 5.66953 9.06182 0.002115 0.083634 0.011032 5.60427 5.17574 9.47630 -0.007680 0.083615 -0.024730 5.38743 6.73271 9.59970 0.116643 0.395585 0.155495 8.34051 5.72992 10.07911 0.049556 0.025780 -0.089016 5.07628 5.96106 9.10396 -0.032808 -0.194390 0.033565 8.84056 3.25533 10.22969 -0.207804 0.138224 -0.043001 6.45936 4.10057 10.31727 0.342915 -0.048848 -0.224106 7.83822 4.38585 10.80775 -0.137965 -0.092999 0.396907 ----------------------------------------------------------------------------------- total drift: 0.000133 -0.000423 -0.002050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7665537506 eV energy without entropy= -455.7661154671 energy(sigma->0) = -455.76640766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.374 0.213 7.203 7.791 2 0.375 0.213 7.203 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.374 0.213 7.205 7.791 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.212 7.204 7.790 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.376 0.213 7.202 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.374 0.213 7.204 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.272 7.196 7.833 19 0.365 0.272 7.198 7.835 20 0.364 0.273 7.200 7.837 21 0.366 0.273 7.197 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.836 24 0.365 0.272 7.196 7.833 25 0.364 0.271 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.197 7.835 32 0.365 0.272 7.201 7.837 33 0.366 0.273 7.198 7.837 34 0.366 0.274 7.198 7.838 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.271 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.215 7.802 50 0.376 0.215 7.202 7.793 51 0.376 0.214 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.355 0.242 7.164 7.761 54 0.374 0.211 7.210 7.796 55 0.374 0.212 7.211 7.797 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.375 0.214 7.203 7.792 59 0.376 0.215 7.201 7.792 60 0.378 0.219 7.209 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.221 7.217 7.819 63 0.374 0.212 7.209 7.795 64 0.376 0.216 7.201 7.793 65 1.130 0.629 0.333 2.092 66 1.114 0.632 0.317 2.064 67 1.113 0.709 0.330 2.152 68 1.182 0.632 0.358 2.172 69 0.151 0.633 0.000 0.784 70 0.147 0.641 0.000 0.788 71 0.151 0.633 0.000 0.784 72 0.152 0.629 0.000 0.781 73 0.517 0.673 0.100 1.290 -------------------------------------------------- tot 29.33 21.42 462.26 513.01 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 -0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5126.841 User time (sec): 4276.064 System time (sec): 850.777 Elapsed time (sec): 5132.492 Maximum memory used (kb): 217136. Average memory used (kb): N/A Minor page faults: 226058 Major page faults: 0 Voluntary context switches: 3133