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 2024.09.16 22:23:22 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 0.660 0.662 0.002- 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.78 21 2.78 19 2.78 3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 19 2.78 25 2.78 26 2.78 4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.78 26 2.78 5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.910 0.162 0.002- 5 2.77 8 2.77 9 2.77 4 2.77 7 2.77 13 2.77 29 2.78 24 2.78 32 2.78 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 5 2.77 16 2.77 9 2.77 17 2.78 20 2.78 28 2.78 11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.160 0.662 0.002- 10 2.77 3 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.78 30 2.78 31 2.78 14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 25 2.78 31 2.78 27 2.78 15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 8 2.77 13 2.77 31 2.78 22 2.78 21 2.78 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78 27 2.78 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77 28 2.77 10 2.78 1 2.78 11 2.78 18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.493 0.745 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77 18 2.77 16 2.78 10 2.78 5 2.78 34 2.78 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 30 2.77 22 2.77 11 2.78 2 2.78 15 2.78 22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 24 2.77 27 2.77 21 2.77 23 2.77 16 2.78 15 2.78 8 2.78 33 2.78 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.77 2 2.78 8 2.78 24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77 32 2.77 5 2.78 8 2.78 6 2.78 25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 43 2.78 26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 25 2.77 28 2.77 32 2.77 19 2.77 23 2.77 12 2.78 3 2.78 4 2.78 43 2.78 27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 34 2.77 43 2.78 16 2.78 12 2.78 14 2.78 33 2.78 28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.743 0.245 0.080- 44 2.76 42 2.77 48 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77 32 2.77 13 2.78 7 2.78 6 2.78 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77 9 2.78 4 2.78 6 2.78 47 2.78 33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 31 2.77 22 2.78 39 2.78 27 2.78 51 2.80 49 2.80 50 2.81 34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 27 2.77 40 2.78 36 2.78 20 2.78 28 2.78 55 2.79 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 33 2.77 34 2.77 20 2.77 39 2.77 44 2.78 46 2.78 51 2.79 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 54 2.80 55 2.80 56 2.81 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 43 2.77 45 2.77 62 2.80 64 2.81 60 2.82 42 0.577 0.328 0.158- 31 2.76 29 2.77 41 2.77 25 2.77 33 2.77 44 2.77 37 2.77 48 2.77 43 2.77 49 2.80 60 2.81 52 2.82 43 0.326 0.578 0.158- 34 2.76 47 2.76 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78 26 2.78 62 2.81 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.77 48 2.77 44 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.80 59 2.81 63 2.81 47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78 32 2.78 54 2.80 63 2.80 53 2.81 48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 29 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.81 52 2.81 49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80 33 2.81 51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 55 2.80 33 2.80 53 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81 42 2.82 53 0.159 0.662 0.238- 68 2.53 63 2.77 54 2.78 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81 47 2.81 43 2.81 54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80 48 2.80 55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 60 2.75 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.910 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.81 46 2.81 44 2.81 60 0.661 0.410 0.238- 65 2.68 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.36 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80 43 2.81 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.593 0.340 0.318- 71 1.49 66 2.24 60 2.68 66 0.448 0.571 0.313- 69 0.86 65 2.24 62 2.36 67 0.249 0.515 0.325- 70 0.97 68 1.45 72 1.46 68 0.134 0.658 0.324- 70 0.96 67 1.45 53 2.53 69 0.446 0.549 0.341- 66 0.86 70 0.153 0.568 0.314- 68 0.96 67 0.97 71 0.614 0.371 0.366- 65 1.49 72 0.329 0.485 0.367- 67 1.46 73 0.474 0.452 0.383- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.659702610 0.661967910 0.002061020 0.409700870 0.911974370 0.002056970 0.409713290 0.661960210 0.002068140 0.159705120 0.911978620 0.002063970 0.909700460 0.411955970 0.002062940 0.909705550 0.161966420 0.002058460 0.659714420 0.411963400 0.002058600 0.159698920 0.161958440 0.002054650 0.909698870 0.911976560 0.002067350 0.909695930 0.661965950 0.002065320 0.659693240 0.911966760 0.002065310 0.159703190 0.661965450 0.002060780 0.659714100 0.161958940 0.002059180 0.409716740 0.411958990 0.002068750 0.409705290 0.161959930 0.002065320 0.159702900 0.411955550 0.002065490 0.743044100 0.745279890 0.080111470 0.743042690 0.495279550 0.080111190 0.493031760 0.745305260 0.080114800 0.993082910 0.495299780 0.080125150 0.493035210 0.995276440 0.080115070 0.243044490 0.245306630 0.080119260 0.243052550 0.995283800 0.080101960 0.993067270 0.245303570 0.080113590 0.492987270 0.495311680 0.080130020 0.243028520 0.745243900 0.080128730 0.243008550 0.495310870 0.080149870 0.993095410 0.745217220 0.080132740 0.743029690 0.245295610 0.080108470 0.743046950 0.995272730 0.080113360 0.492998730 0.245302280 0.080122670 0.993080930 0.995201900 0.080127200 0.326719890 0.328194620 0.158228600 0.077061060 0.577936280 0.158337110 0.076826640 0.328102130 0.157889160 0.826661870 0.577578020 0.157655260 0.576809110 0.078092980 0.157723310 0.576655920 0.827751780 0.157754510 0.326560770 0.077875260 0.157703120 0.826509070 0.828063240 0.157678940 0.576717980 0.577591700 0.157764280 0.576545340 0.328208990 0.157784420 0.326277860 0.578112060 0.158345690 0.826738060 0.327651040 0.157749070 0.326568800 0.827880280 0.157731520 0.076331170 0.077983660 0.157623930 0.076858460 0.827388700 0.158085340 0.826644070 0.078231570 0.157671640 0.412684590 0.409010740 0.237323530 0.411130410 0.158874710 0.236909650 0.160092860 0.408765600 0.237316770 0.660774090 0.159817490 0.237226130 0.159329960 0.661727010 0.237701140 0.908776590 0.911844340 0.236814760 0.907912280 0.661175970 0.236622420 0.659887900 0.910464770 0.237057340 0.160432130 0.159443020 0.236921880 0.909656590 0.410134790 0.236975750 0.910492760 0.160304560 0.237169730 0.661227420 0.410095260 0.237517930 0.410534070 0.910082610 0.237081110 0.411939860 0.660833160 0.237305640 0.160715810 0.911253210 0.236965190 0.660268140 0.660332060 0.237175960 0.592792920 0.340062890 0.317698790 0.448252930 0.570831060 0.312894300 0.248511950 0.515058340 0.324553340 0.134149540 0.658269130 0.324072320 0.446121450 0.549370670 0.341239490 0.152846090 0.567940660 0.314343760 0.614368690 0.371288570 0.365963410 0.328981510 0.485032260 0.367012360 0.473849040 0.451739670 0.383265010 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 = 0.985183 1.861727 13.205631 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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 0.01735833 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) 0.65970261 0.66196791 0.00206102 0.40970087 0.91197437 0.00205697 0.40971329 0.66196021 0.00206814 0.15970512 0.91197862 0.00206397 0.90970046 0.41195597 0.00206294 0.90970555 0.16196642 0.00205846 0.65971442 0.41196340 0.00205860 0.15969892 0.16195844 0.00205465 0.90969887 0.91197656 0.00206735 0.90969593 0.66196595 0.00206532 0.65969324 0.91196676 0.00206531 0.15970319 0.66196545 0.00206078 0.65971410 0.16195894 0.00205918 0.40971674 0.41195899 0.00206875 0.40970529 0.16195993 0.00206532 0.15970290 0.41195555 0.00206549 0.74304410 0.74527989 0.08011147 0.74304269 0.49527955 0.08011119 0.49303176 0.74530526 0.08011480 0.99308291 0.49529978 0.08012515 0.49303521 0.99527644 0.08011507 0.24304449 0.24530663 0.08011926 0.24305255 0.99528380 0.08010196 0.99306727 0.24530357 0.08011359 0.49298727 0.49531168 0.08013002 0.24302852 0.74524390 0.08012873 0.24300855 0.49531087 0.08014987 0.99309541 0.74521722 0.08013274 0.74302969 0.24529561 0.08010847 0.74304695 0.99527273 0.08011336 0.49299873 0.24530228 0.08012267 0.99308093 0.99520190 0.08012720 0.32671989 0.32819462 0.15822860 0.07706106 0.57793628 0.15833711 0.07682664 0.32810213 0.15788916 0.82666187 0.57757802 0.15765526 0.57680911 0.07809298 0.15772331 0.57665592 0.82775178 0.15775451 0.32656077 0.07787526 0.15770312 0.82650907 0.82806324 0.15767894 0.57671798 0.57759170 0.15776428 0.57654534 0.32820899 0.15778442 0.32627786 0.57811206 0.15834569 0.82673806 0.32765104 0.15774907 0.32656880 0.82788028 0.15773152 0.07633117 0.07798366 0.15762393 0.07685846 0.82738870 0.15808534 0.82664407 0.07823157 0.15767164 0.41268459 0.40901074 0.23732353 0.41113041 0.15887471 0.23690965 0.16009286 0.40876560 0.23731677 0.66077409 0.15981749 0.23722613 0.15932996 0.66172701 0.23770114 0.90877659 0.91184434 0.23681476 0.90791228 0.66117597 0.23662242 0.65988790 0.91046477 0.23705734 0.16043213 0.15944302 0.23692188 0.90965659 0.41013479 0.23697575 0.91049276 0.16030456 0.23716973 0.66122742 0.41009526 0.23751793 0.41053407 0.91008261 0.23708111 0.41193986 0.66083316 0.23730564 0.16071581 0.91125321 0.23696519 0.66026814 0.66033206 0.23717596 0.59279292 0.34006289 0.31769879 0.44825293 0.57083106 0.31289430 0.24851195 0.51505834 0.32455334 0.13414954 0.65826913 0.32407232 0.44612145 0.54937067 0.34123949 0.15284609 0.56794066 0.31434376 0.61436869 0.37128857 0.36596341 0.32898151 0.48503226 0.36701236 0.47384904 0.45173967 0.38326501 position of ions in cartesian coordinates (Angst): 10.98364134 6.35590884 0.05987760 9.59779541 8.75635492 0.05975994 8.21199238 6.35583491 0.06008446 6.82614141 8.75639572 0.05996331 12.36941376 3.95541015 0.05993338 10.98366589 1.55512644 0.05980323 9.59788504 3.95548149 0.05980730 2.66837410 1.55504982 0.05969254 15.14123474 8.75637595 0.06006151 13.75528109 6.35589003 0.06000253 12.36939331 8.75628185 0.06000224 5.44018477 6.35588522 0.05987063 8.21199453 1.55505462 0.05982415 6.82616163 3.95543915 0.06010218 5.44017766 1.55506413 0.06000253 4.05426444 3.95540612 0.06000747 12.36947570 7.15583184 2.32743148 10.98359595 4.75544452 2.32742334 9.59775485 7.15607543 2.32752822 13.75587869 4.75563876 2.32782891 10.98349557 9.55618276 2.32753607 4.05445443 2.35532049 2.32765779 8.21200393 9.55625343 2.32715519 12.36986407 2.35529110 2.32749307 8.21143495 4.75575302 2.32797040 6.82565410 7.15548628 2.32793292 5.43994170 4.75574524 2.32854709 15.14142185 7.15523011 2.32804942 9.59767862 2.35521468 2.32734432 13.75532985 9.55614714 2.32748639 6.82564766 2.35527872 2.32775686 16.52703862 9.55546706 2.32788847 5.44164045 3.15117252 4.59692256 4.05812843 5.54907611 4.60007504 2.67058658 3.15028448 4.58706101 12.36689070 5.54563626 4.58026565 6.82792864 0.74981257 4.58224267 10.98192551 7.94768867 4.58314911 4.05224371 0.74772213 4.58165610 13.75374865 7.95067917 4.58095362 9.59586394 5.54576761 4.58343295 8.21150958 3.15131050 4.58401806 6.82214428 5.55076387 4.60032431 10.98227796 3.14595332 4.58299106 8.20994727 7.94892247 4.58248119 1.27857439 0.74876293 4.57935544 5.43870897 7.94420255 4.59276052 9.59859180 0.75114325 4.58074153 6.84272241 3.92713142 6.89482110 5.43887506 1.52544128 6.88279689 4.04090456 3.92477770 6.89462471 8.21187551 1.53449341 6.89199140 5.43472502 6.35359583 6.90579158 15.13027656 8.75510643 6.88004011 13.73112673 6.34830500 6.87445216 12.36322528 8.74186044 6.88708764 2.66255902 1.53089793 6.88315220 12.35883176 3.93792403 6.88471725 10.98318117 1.53917003 6.89035284 9.60430358 3.93754448 6.90046889 9.59654614 8.73819112 6.88777822 8.23043039 6.34501350 6.89430135 6.83332555 8.74943067 6.88441046 10.98084306 6.34020217 6.89053384 8.45735634 3.26512615 9.22991631 8.13410767 5.48085508 9.09033429 5.61042643 4.94535129 9.42905753 5.13638368 6.32039487 9.41508274 7.99151160 5.27480237 9.91383044 4.84293917 5.45310280 9.13244460 8.86966268 3.56494064 10.63211997 6.33613625 4.65705480 10.66259449 7.75771211 4.33739479 11.13477319 -------------------------------------------------------------------------------------------------------- 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 4591 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4249314E+04 (-0.2540057E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14357.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321664 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406753.85227770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79892619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00060385 eigenvalues EBANDS = 2472.82012865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4249.31409860 eV energy without entropy = 4249.31349475 energy(sigma->0) = 4249.31389732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4345951E+04 (-0.3942732E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14357.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321664 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406753.85227770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79892619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00109018 eigenvalues EBANDS = -1873.12923660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63696067 eV energy without entropy = -96.63587049 energy(sigma->0) = -96.63659728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3256839E+03 (-0.3044662E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14357.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321664 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406753.85227770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79892619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00483763 eigenvalues EBANDS = -2198.81911377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.32091004 eV energy without entropy = -422.32574766 energy(sigma->0) = -422.32252258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8614427E+01 (-0.8515635E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14357.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321664 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406753.85227770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79892619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00799939 eigenvalues EBANDS = -2207.43670257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.93533707 eV energy without entropy = -430.94333646 energy(sigma->0) = -430.93800353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.3025553E+00 (-0.3016700E+00) number of electron 674.0000011 magnetization 69.8500357 augmentation part 188.6097587 magnetization 54.0159656 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14357.405782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10282E+02 rms(broyden)= 0.10282E+02 rms(prec ) = 0.10355E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321664 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406753.85227770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79892619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00836744 eigenvalues EBANDS = -2207.73962591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.23789236 eV energy without entropy = -431.24625980 energy(sigma->0) = -431.24068151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.4852065E+02 (-0.1096387E+02) number of electron 674.0000011 magnetization 67.2831439 augmentation part 199.6900960 magnetization 51.2458611 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.780961 electrons x Angstroem Tr[quadrupol] -14346.649388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017843 eV added-field ion interaction 4.000243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76621E+01 rms(broyden)= 0.76609E+01 rms(prec ) = 0.83290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 0.8519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.63473814 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -405980.81684242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.08692384 PAW double counting = 52316.94980112 -50609.02853493 entropy T*S EENTRO = -0.00061586 eigenvalues EBANDS = -2852.57429048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71724333 eV energy without entropy = -382.71662747 energy(sigma->0) = -382.71703804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.5176562E+03 (-0.5533428E+02) number of electron 674.0000010 magnetization 65.8406958 augmentation part 179.9190547 magnetization 47.0919526 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.479805 electrons x Angstroem Tr[quadrupol] -14353.849771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.636775 eV added-field ion interaction -328.434351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16737E+02 rms(broyden)= 0.16736E+02 rms(prec ) = 0.22275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5478 0.9849 0.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1023.58121103 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406772.95458440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.22746270 PAW double counting = 56077.98906402 -54399.60200289 entropy T*S EENTRO = 0.00644588 eigenvalues EBANDS = -2204.65260857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -900.37343497 eV energy without entropy = -900.37988085 energy(sigma->0) = -900.37558360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9884 total energy-change (2. order) : 0.4061433E+03 (-0.9867163E+01) number of electron 674.0000011 magnetization 62.6899270 augmentation part 194.1797246 magnetization 50.9178314 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.573863 electrons x Angstroem Tr[quadrupol] -14359.467455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009634 eV added-field ion interaction 20.061418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91912E+01 rms(broyden)= 0.91910E+01 rms(prec ) = 0.10368E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6104 1.3482 0.3270 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.70412096 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406576.32948320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.82964790 PAW double counting = 58118.70954621 -56463.62054869 entropy T*S EENTRO = -0.00480876 eigenvalues EBANDS = -2321.55019585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.23014415 eV energy without entropy = -494.22533539 energy(sigma->0) = -494.22854123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.3714648E+02 (-0.7976023E+01) number of electron 674.0000011 magnetization 60.3563388 augmentation part 198.9915401 magnetization 47.5624604 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.595428 electrons x Angstroem Tr[quadrupol] -14335.483825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074467 eV added-field ion interaction -79.574748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76472E+01 rms(broyden)= 0.76470E+01 rms(prec ) = 0.10818E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 1.6927 0.6317 0.3262 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.00312327 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -405831.40939070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.47228108 PAW double counting = 61311.30965848 -59689.01637172 entropy T*S EENTRO = -0.00256049 eigenvalues EBANDS = -2903.47197996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.08366277 eV energy without entropy = -457.08110228 energy(sigma->0) = -457.08280927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.8916185E+02 (-0.4234512E+01) number of electron 674.0000011 magnetization 58.5780787 augmentation part 200.3935877 magnetization 43.3566787 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.447892 electrons x Angstroem Tr[quadrupol] -14373.818034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061331 eV added-field ion interaction -72.216173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29210E+01 rms(broyden)= 0.29205E+01 rms(prec ) = 0.31426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 1.8517 0.5590 0.5590 0.3013 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.37483322 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406650.07769030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.75508471 PAW double counting = 61858.05547422 -60232.96696588 entropy T*S EENTRO = 0.01193913 eigenvalues EBANDS = -2008.10606419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.92181182 eV energy without entropy = -367.93375095 energy(sigma->0) = -367.92579153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.4414139E+01 (-0.1914275E+01) number of electron 674.0000012 magnetization 56.8080022 augmentation part 200.7924310 magnetization 41.0853513 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.461619 electrons x Angstroem Tr[quadrupol] -14373.105279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062500 eV added-field ion interaction -51.096098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24443E+01 rms(broyden)= 0.24441E+01 rms(prec ) = 0.25502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 2.0636 0.5831 0.5831 0.1171 0.4145 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.49373990 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406600.59788993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.18294344 PAW double counting = 62429.91272666 -60808.67023671 entropy T*S EENTRO = -0.00824798 eigenvalues EBANDS = -2070.85228549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.50767284 eV energy without entropy = -363.49942486 energy(sigma->0) = -363.50492351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.5989524E-01 (-0.5200181E+00) number of electron 674.0000012 magnetization 55.3093780 augmentation part 201.2473197 magnetization 38.1129463 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.426292 electrons x Angstroem Tr[quadrupol] -14370.301247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005316 eV added-field ion interaction -13.630669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19741E+01 rms(broyden)= 0.19739E+01 rms(prec ) = 0.24612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.1700 0.5930 0.5930 0.5882 0.1170 0.2930 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01635177 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406511.69727364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.32288232 PAW double counting = 62980.15276990 -61363.48521134 entropy T*S EENTRO = 0.00578829 eigenvalues EBANDS = -2191.79466217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.44777760 eV energy without entropy = -363.45356589 energy(sigma->0) = -363.44970703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) :-0.5504986E+01 (-0.3751471E+00) number of electron 674.0000011 magnetization 54.0191031 augmentation part 201.5535954 magnetization 38.8242158 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.127582 electrons x Angstroem Tr[quadrupol] -14363.884210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 4.079417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18358E+01 rms(broyden)= 0.18330E+01 rms(prec ) = 0.20000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6438 2.1262 0.6693 0.6693 0.6152 0.1170 0.3801 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73127828 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406400.54107029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67118200 PAW double counting = 63275.90010663 -61662.16982927 entropy T*S EENTRO = 0.00525104 eigenvalues EBANDS = -2318.58125938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.95276372 eV energy without entropy = -368.95801476 energy(sigma->0) = -368.95451407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.7045356E+00 (-0.1550868E+00) number of electron 674.0000012 magnetization 52.0884408 augmentation part 200.7846026 magnetization 36.0308427 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.095332 electrons x Angstroem Tr[quadrupol] -14362.314258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction 2.763786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13025E+01 rms(broyden)= 0.12999E+01 rms(prec ) = 0.14064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 1.8937 0.9987 0.9987 0.5461 0.5461 0.1170 0.2882 0.2882 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41585780 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406390.88494244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86211557 PAW double counting = 63141.94973116 -61525.90320192 entropy T*S EENTRO = -0.00298958 eigenvalues EBANDS = -2329.12544717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.65729931 eV energy without entropy = -369.65430973 energy(sigma->0) = -369.65630278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) :-0.6974050E+01 (-0.1744060E+00) number of electron 674.0000011 magnetization 50.3110221 augmentation part 200.6555833 magnetization 34.9077477 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.178485 electrons x Angstroem Tr[quadrupol] -14357.913650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction 10.499838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14430E+01 rms(broyden)= 0.14429E+01 rms(prec ) = 0.17044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6580 1.6517 1.2732 1.2732 0.4813 0.4813 0.4544 0.1170 0.3158 0.3158 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.15124342 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406316.48348932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.19679154 PAW double counting = 62862.47324998 -61242.98327683 entropy T*S EENTRO = -0.00998887 eigenvalues EBANDS = -2417.00745604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.63134884 eV energy without entropy = -376.62135998 energy(sigma->0) = -376.62801922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10884 total energy-change (2. order) :-0.4734538E+01 (-0.1602344E+00) number of electron 674.0000011 magnetization 48.4570455 augmentation part 201.0317166 magnetization 33.8142360 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.376621 electrons x Angstroem Tr[quadrupol] -14355.003332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004150 eV added-field ion interaction 25.526847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18490E+01 rms(broyden)= 0.18460E+01 rms(prec ) = 0.21396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 1.6798 1.6798 1.1077 0.6860 0.5526 0.5526 0.2992 0.2992 0.1170 0.1940 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.17503527 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406255.06796269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.10856008 PAW double counting = 62836.78085096 -61216.68152762 entropy T*S EENTRO = -0.01546722 eigenvalues EBANDS = -2496.69695239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.36588635 eV energy without entropy = -381.35041913 energy(sigma->0) = -381.36073061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) : 0.4505644E+00 (-0.9766819E-01) number of electron 674.0000011 magnetization 46.4851001 augmentation part 200.7644757 magnetization 31.5664118 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.338581 electrons x Angstroem Tr[quadrupol] -14355.969675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003354 eV added-field ion interaction 24.968957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01 rms(prec ) = 0.15623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 1.9026 1.9026 0.8300 0.8300 0.5874 0.5874 0.1170 0.3635 0.2778 0.2685 0.2685 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.61794088 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406280.88001029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31864173 PAW double counting = 62831.08364035 -61210.16981395 entropy T*S EENTRO = -0.01477212 eigenvalues EBANDS = -2470.90252584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91532197 eV energy without entropy = -380.90054985 energy(sigma->0) = -380.91039793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.3853467E+01 (-0.9794121E-01) number of electron 674.0000011 magnetization 45.8954566 augmentation part 200.5593313 magnetization 31.2198968 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.440159 electrons x Angstroem Tr[quadrupol] -14356.011602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005668 eV added-field ion interaction 31.146602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10153E+01 rms(broyden)= 0.10144E+01 rms(prec ) = 0.11027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 1.9205 1.9205 0.8174 0.8174 0.5858 0.5858 0.3107 0.3107 0.2608 0.2608 0.1170 0.1901 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.79327170 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406283.19562356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17946382 PAW double counting = 62783.93106499 -61162.61567997 entropy T*S EENTRO = -0.00948969 eigenvalues EBANDS = -2475.88337385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.76878928 eV energy without entropy = -384.75929959 energy(sigma->0) = -384.76562605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) :-0.2191205E+01 (-0.1546745E-01) number of electron 674.0000011 magnetization 44.2368812 augmentation part 200.5497263 magnetization 29.7184250 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.486155 electrons x Angstroem Tr[quadrupol] -14355.739594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006914 eV added-field ion interaction 34.401368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93473E+00 rms(broyden)= 0.93464E+00 rms(prec ) = 0.10182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.0030 2.0030 0.7970 0.7970 0.7941 0.7941 0.5466 0.5466 0.1170 0.3288 0.2814 0.2814 0.2438 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.04679157 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406274.88215319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.30404153 PAW double counting = 62761.62624049 -61140.29876590 entropy T*S EENTRO = -0.01029678 eigenvalues EBANDS = -2487.77742883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95999385 eV energy without entropy = -386.94969707 energy(sigma->0) = -386.95656159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2820564E+01 (-0.4612100E-01) number of electron 674.0000011 magnetization 40.2224390 augmentation part 200.5758476 magnetization 26.3422796 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.537415 electrons x Angstroem Tr[quadrupol] -14355.160192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008449 eV added-field ion interaction 36.425250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94265E+00 rms(broyden)= 0.94262E+00 rms(prec ) = 0.10379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.1968 2.1968 1.0751 1.0751 0.7752 0.7752 0.5827 0.5827 0.4005 0.1170 0.2882 0.2882 0.2484 0.1935 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.06913825 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406262.16658053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.21268124 PAW double counting = 62724.21209971 -61102.97366788 entropy T*S EENTRO = -0.00963265 eigenvalues EBANDS = -2503.15617319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.78055778 eV energy without entropy = -389.77092513 energy(sigma->0) = -389.77734690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13253 total energy-change (2. order) :-0.4197872E+01 (-0.1579064E+00) number of electron 674.0000011 magnetization 38.5696240 augmentation part 200.6423467 magnetization 26.1153591 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.616707 electrons x Angstroem Tr[quadrupol] -14354.447083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011127 eV added-field ion interaction 38.119471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80344E+00 rms(broyden)= 0.80341E+00 rms(prec ) = 0.86152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 2.2727 2.2727 1.1042 1.1042 0.7200 0.7200 0.6011 0.6011 0.5286 0.1170 0.3267 0.2909 0.2909 0.2269 0.1926 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.76068170 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406248.00665254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.02351832 PAW double counting = 62666.38924278 -61045.34103933 entropy T*S EENTRO = -0.01100626 eigenvalues EBANDS = -2519.82475142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.97842947 eV energy without entropy = -393.96742321 energy(sigma->0) = -393.97476072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11483 total energy-change (2. order) :-0.1497039E+01 (-0.3288976E-01) number of electron 674.0000011 magnetization 37.6535930 augmentation part 200.5786196 magnetization 25.7721370 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.599457 electrons x Angstroem Tr[quadrupol] -14354.851291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010513 eV added-field ion interaction 35.264671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67628E+00 rms(broyden)= 0.67627E+00 rms(prec ) = 0.71071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.2996 2.2996 1.1294 1.1294 0.7030 0.7030 0.6408 0.6408 0.4871 0.4871 0.1170 0.2847 0.2847 0.2990 0.2460 0.1950 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.90649590 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406261.03125188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.70488718 PAW double counting = 62637.10225951 -61015.76272235 entropy T*S EENTRO = -0.01477101 eigenvalues EBANDS = -2504.41194345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.47546883 eV energy without entropy = -395.46069782 energy(sigma->0) = -395.47054516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.6922813E+00 (-0.1492725E-01) number of electron 674.0000011 magnetization 34.9755409 augmentation part 200.4947656 magnetization 23.4411988 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.539376 electrons x Angstroem Tr[quadrupol] -14355.418690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008511 eV added-field ion interaction 30.120920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60994E+00 rms(broyden)= 0.60994E+00 rms(prec ) = 0.64041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7589 2.3938 2.3938 1.3895 1.3895 0.8039 0.8039 0.6171 0.6171 0.6495 0.6495 0.1170 0.3558 0.2893 0.2893 0.2753 0.2318 0.1931 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.76474636 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406278.58601739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.97568817 PAW double counting = 62617.76542162 -60996.12990583 entropy T*S EENTRO = -0.01534230 eigenvalues EBANDS = -2481.97391800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.16775009 eV energy without entropy = -396.15240780 energy(sigma->0) = -396.16263599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12889 total energy-change (2. order) :-0.2166043E+01 (-0.6293555E-01) number of electron 674.0000011 magnetization 34.9219277 augmentation part 200.1190755 magnetization 24.9040991 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.347404 electrons x Angstroem Tr[quadrupol] -14356.508091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003531 eV added-field ion interaction 19.400429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75449E+00 rms(broyden)= 0.75088E+00 rms(prec ) = 0.79970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 2.3979 2.3979 1.3909 1.3909 0.7992 0.7992 0.6171 0.6171 0.6502 0.6502 0.1170 0.3550 0.2893 0.2893 0.2759 0.2317 0.1931 0.2005 0.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.04923576 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406309.45670928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.07404351 PAW double counting = 62590.83692169 -60968.99363346 entropy T*S EENTRO = -0.01691280 eigenvalues EBANDS = -2440.85831531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.33379262 eV energy without entropy = -398.31687982 energy(sigma->0) = -398.32815502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3786574E+00 (-0.5209474E-02) number of electron 674.0000011 magnetization 34.1008604 augmentation part 200.1174671 magnetization 24.0984269 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.346361 electrons x Angstroem Tr[quadrupol] -14356.513150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003510 eV added-field ion interaction 19.342192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73876E+00 rms(broyden)= 0.73860E+00 rms(prec ) = 0.78850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.6034 2.2246 1.3450 1.3450 0.8439 0.8439 0.6143 0.6143 0.6438 0.6438 0.3044 0.3044 0.1170 0.3547 0.2893 0.2893 0.2789 0.2309 0.1932 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99101994 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406309.80043388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.68592566 PAW double counting = 62590.59759897 -60968.76156507 entropy T*S EENTRO = -0.01711630 eigenvalues EBANDS = -2440.43945661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.71245003 eV energy without entropy = -398.69533373 energy(sigma->0) = -398.70674460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.5562253E-01 (-0.8786148E-02) number of electron 674.0000011 magnetization 26.3152723 augmentation part 200.1102285 magnetization 16.6181727 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.314426 electrons x Angstroem Tr[quadrupol] -14356.839946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002892 eV added-field ion interaction 17.558807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66979E+00 rms(broyden)= 0.66976E+00 rms(prec ) = 0.72616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 3.4080 2.0627 1.3756 1.3756 1.3238 1.3238 0.6097 0.6097 0.6023 0.6023 0.5860 0.5860 0.1170 0.3503 0.2888 0.2888 0.2847 0.2325 0.2022 0.1933 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20825243 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406315.27797492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.83009897 PAW double counting = 62587.92093871 -60966.00917852 entropy T*S EENTRO = -0.01868757 eigenvalues EBANDS = -2433.45309892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.76807256 eV energy without entropy = -398.74938498 energy(sigma->0) = -398.76184337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16498 total energy-change (2. order) :-0.3587589E+01 (-0.2109120E+00) number of electron 674.0000011 magnetization 22.2685420 augmentation part 200.0030511 magnetization 15.6152510 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.001070 electrons x Angstroem Tr[quadrupol] -14359.508031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.046979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58932E+00 rms(broyden)= 0.58918E+00 rms(prec ) = 0.64086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7921 3.5589 2.1247 1.6936 1.6936 1.2214 1.2214 0.6154 0.6154 0.6194 0.6194 0.5525 0.5525 0.1170 0.3530 0.2888 0.2888 0.2771 0.2352 0.2138 0.1946 0.1946 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69931690 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406365.88233202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.20555757 PAW double counting = 62510.18887601 -60887.52747593 entropy T*S EENTRO = -0.03093661 eigenvalues EBANDS = -2367.04024444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.35566125 eV energy without entropy = -402.32472464 energy(sigma->0) = -402.34534905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14340 total energy-change (2. order) :-0.1661010E+01 (-0.4118742E-01) number of electron 674.0000011 magnetization 23.3248204 augmentation part 199.9551672 magnetization 18.5850097 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.096005 electrons x Angstroem Tr[quadrupol] -14360.894466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction -7.366447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60620E+00 rms(broyden)= 0.60617E+00 rms(prec ) = 0.62119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7822 3.8663 2.0626 1.4493 1.4493 1.3310 1.3310 0.4334 0.6159 0.6159 0.6269 0.6269 0.5791 0.5791 0.1170 0.3539 0.2894 0.2894 0.2840 0.2840 0.2308 0.1990 0.1935 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28562099 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406389.75530089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84942917 PAW double counting = 62445.82886558 -60822.87579203 entropy T*S EENTRO = -0.02496231 eigenvalues EBANDS = -2336.35610883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.01667105 eV energy without entropy = -403.99170874 energy(sigma->0) = -404.00835028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) : 0.2433424E+00 (-0.4316593E-02) number of electron 674.0000011 magnetization 25.7212318 augmentation part 199.9679047 magnetization 20.3535059 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084886 electrons x Angstroem Tr[quadrupol] -14360.513738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -4.740358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60753E+00 rms(broyden)= 0.60753E+00 rms(prec ) = 0.63273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 4.2828 2.0912 1.4603 1.4951 1.4951 1.2136 1.2136 0.6215 0.6215 0.6208 0.6208 0.6091 0.6091 0.1170 0.3943 0.2894 0.2894 0.3023 0.3023 0.2588 0.2320 0.1992 0.1935 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91176885 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406383.13193620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02996209 PAW double counting = 62468.43185263 -60845.52781241 entropy T*S EENTRO = -0.02831211 eigenvalues EBANDS = -2345.49042873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.77332861 eV energy without entropy = -403.74501650 energy(sigma->0) = -403.76389124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12236 total energy-change (2. order) : 0.8349953E+00 (-0.1137953E-01) number of electron 674.0000011 magnetization 27.8733597 augmentation part 199.9923517 magnetization 20.9949181 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000457 electrons x Angstroem Tr[quadrupol] -14359.841097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.020081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58293E+00 rms(broyden)= 0.58292E+00 rms(prec ) = 0.59835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 4.5163 2.4861 2.0571 1.4396 1.4396 1.2330 1.2330 0.6228 0.6228 0.6170 0.6170 0.6150 0.6150 0.4147 0.1170 0.3427 0.3427 0.2900 0.2900 0.2876 0.2328 0.2189 0.1994 0.1933 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63225691 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406373.44119624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84418314 PAW double counting = 62488.79684630 -60865.81226491 entropy T*S EENTRO = -0.03116974 eigenvalues EBANDS = -2359.95856609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.93833334 eV energy without entropy = -402.90716360 energy(sigma->0) = -402.92794343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) : 0.3162468E+00 (-0.7804107E-02) number of electron 674.0000011 magnetization 31.0597890 augmentation part 200.0084926 magnetization 22.9147229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.077882 electrons x Angstroem Tr[quadrupol] -14359.264919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 2.955001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00 rms(prec ) = 0.59226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 4.5185 3.8387 1.9819 1.3720 1.3720 1.3230 1.3230 0.6212 0.6212 0.6813 0.6813 0.6023 0.6023 0.4449 0.4449 0.1170 0.3479 0.2893 0.2893 0.2960 0.2521 0.2308 0.1992 0.1934 0.1830 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60716174 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406366.19710831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.23775532 PAW double counting = 62504.51278188 -60881.53295808 entropy T*S EENTRO = -0.02245379 eigenvalues EBANDS = -2370.25884257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.62208654 eV energy without entropy = -402.59963276 energy(sigma->0) = -402.61460195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) : 0.5365825E+00 (-0.9080662E-02) number of electron 674.0000011 magnetization 32.3632379 augmentation part 200.0286225 magnetization 22.8512267 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.164940 electrons x Angstroem Tr[quadrupol] -14358.340377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 5.766061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57996E+00 rms(broyden)= 0.57995E+00 rms(prec ) = 0.60033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 4.4462 4.2291 1.9667 1.3540 1.3540 1.3601 1.3601 0.6205 0.6205 0.6777 0.6777 0.6031 0.6031 0.4469 0.4469 0.1170 0.3479 0.2892 0.2892 0.2935 0.2512 0.2302 0.1992 0.1933 0.1843 0.1758 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.41760313 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406352.18458947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89220255 PAW double counting = 62547.73250814 -60925.06509988 entropy T*S EENTRO = -0.01111941 eigenvalues EBANDS = -2386.89858639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.08550406 eV energy without entropy = -402.07438466 energy(sigma->0) = -402.08179760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) : 0.3231151E+00 (-0.1448378E-02) number of electron 674.0000011 magnetization 24.3134773 augmentation part 200.0372792 magnetization 14.4138883 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.186956 electrons x Angstroem Tr[quadrupol] -14357.983965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001023 eV added-field ion interaction 5.977903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60231E+00 rms(broyden)= 0.60231E+00 rms(prec ) = 0.62058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 5.3921 2.0125 1.7774 1.7774 1.4226 1.4226 1.2101 1.2101 0.7127 0.7127 0.6219 0.6219 0.6100 0.6100 0.5279 0.5279 0.1170 0.3553 0.2894 0.2894 0.3319 0.3066 0.2508 0.2314 0.1993 0.1934 0.1819 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62921843 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406347.09566136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.25118804 PAW double counting = 62565.91597965 -60943.36298574 entropy T*S EENTRO = -0.01033718 eigenvalues EBANDS = -2392.12136810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.76238898 eV energy without entropy = -401.75205180 energy(sigma->0) = -401.75894325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15043 total energy-change (2. order) :-0.2074005E+01 (-0.4427212E-01) number of electron 674.0000011 magnetization 13.7961342 augmentation part 199.9863153 magnetization 7.1912635 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.002419 electrons x Angstroem Tr[quadrupol] -14360.208162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.077355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59773E+00 rms(broyden)= 0.59772E+00 rms(prec ) = 0.61247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 8.5905 2.5550 2.5550 2.0453 1.4760 1.4760 1.1993 1.1993 0.8548 0.8548 0.6267 0.6267 0.6150 0.6150 0.5663 0.5663 0.1170 0.3819 0.3405 0.2893 0.2893 0.3079 0.2926 0.2499 0.2313 0.1993 0.1934 0.1815 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57498207 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406376.79754416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18436992 PAW double counting = 62467.35277758 -60844.41027247 entropy T*S EENTRO = -0.03115887 eigenvalues EBANDS = -2356.74112513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.83639379 eV energy without entropy = -403.80523492 energy(sigma->0) = -403.82600750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15949 total energy-change (2. order) :-0.1680637E+01 (-0.7972460E-01) number of electron 674.0000011 magnetization 2.3925622 augmentation part 199.9055708 magnetization 0.1007443 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.251834 electrons x Angstroem Tr[quadrupol] -14363.678182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001855 eV added-field ion interaction -5.798233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64553E+00 rms(broyden)= 0.64550E+00 rms(prec ) = 0.66233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 12.9794 2.6722 2.6722 2.0879 1.4601 1.4601 1.1774 1.1774 0.8544 0.8544 0.6271 0.6271 0.6108 0.6108 0.5630 0.5630 0.1170 0.3597 0.3597 0.3601 0.2892 0.2892 0.2954 0.2550 0.2550 0.2315 0.1993 0.1934 0.1815 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.85224966 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406417.97777521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80281679 PAW double counting = 62358.16729269 -60735.12480947 entropy T*S EENTRO = 0.00592688 eigenvalues EBANDS = -2310.27430917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.51703056 eV energy without entropy = -405.52295745 energy(sigma->0) = -405.51900619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15940 total energy-change (2. order) :-0.1210925E+01 (-0.6370401E-01) number of electron 674.0000011 magnetization 1.5593450 augmentation part 199.9200673 magnetization 1.2061912 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.449805 electrons x Angstroem Tr[quadrupol] -14366.859151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005919 eV added-field ion interaction -25.118912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58585E+00 rms(broyden)= 0.58583E+00 rms(prec ) = 0.62787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 14.0377 2.5834 2.5834 2.0632 1.4215 1.4215 1.2555 1.2555 0.8102 0.8102 0.6272 0.6272 0.6453 0.5854 0.5854 0.4571 0.4571 0.1170 0.3656 0.3656 0.2874 0.2874 0.2943 0.2813 0.2813 0.2447 0.2309 0.1993 0.1934 0.1814 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.52750628 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406458.24866133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90771486 PAW double counting = 62231.42002736 -60608.27512979 entropy T*S EENTRO = 0.00590739 eigenvalues EBANDS = -2251.09689712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.72795508 eV energy without entropy = -406.73386247 energy(sigma->0) = -406.72992421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12851 total energy-change (2. order) :-0.5063391E+00 (-0.7368335E-02) number of electron 674.0000011 magnetization 3.1672040 augmentation part 199.9626786 magnetization 3.1256507 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.444440 electrons x Angstroem Tr[quadrupol] -14366.413687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005779 eV added-field ion interaction -31.449583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51589E+00 rms(broyden)= 0.51588E+00 rms(prec ) = 0.55847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 13.9758 2.6208 2.6208 1.9857 1.4023 1.4023 1.3373 1.3373 0.8019 0.8019 0.6301 0.6301 0.6980 0.5572 0.5572 0.5628 0.5628 0.4192 0.4192 0.1170 0.3405 0.2894 0.2894 0.3044 0.2945 0.2498 0.2313 0.1753 0.1814 0.1934 0.1994 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.19697561 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406450.38125130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42498227 PAW double counting = 62232.51296362 -60609.68623729 entropy T*S EENTRO = 0.00516638 eigenvalues EBANDS = -2252.33847077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.23429421 eV energy without entropy = -407.23946059 energy(sigma->0) = -407.23601634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11939 total energy-change (2. order) :-0.3905302E+00 (-0.5555684E-02) number of electron 674.0000011 magnetization 4.2221743 augmentation part 200.0001114 magnetization 3.8957588 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.401588 electrons x Angstroem Tr[quadrupol] -14365.481027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004718 eV added-field ion interaction -32.011819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41011E+00 rms(broyden)= 0.41009E+00 rms(prec ) = 0.44321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 15.5212 2.8141 2.8141 1.7139 1.6782 1.6782 1.3151 1.3151 0.9200 0.9200 0.6264 0.6264 0.6906 0.6906 0.6224 0.6224 0.5527 0.5527 0.1170 0.3789 0.3445 0.3349 0.2892 0.2892 0.2967 0.2620 0.2519 0.2314 0.1993 0.1934 0.1815 0.1752 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.63580016 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406431.57894530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95848904 PAW double counting = 62273.42259300 -60651.09060170 entropy T*S EENTRO = 0.00506838 eigenvalues EBANDS = -2270.00880527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62482441 eV energy without entropy = -407.62989279 energy(sigma->0) = -407.62651387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13569 total energy-change (2. order) :-0.8103445E+00 (-0.1343515E-01) number of electron 674.0000011 magnetization 1.6662628 augmentation part 200.0560958 magnetization 1.1540615 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.366334 electrons x Angstroem Tr[quadrupol] -14364.754167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction -31.387635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28179E+00 rms(broyden)= 0.28175E+00 rms(prec ) = 0.30399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 18.1254 2.7185 2.7185 1.8329 1.8329 1.6451 1.3282 1.3282 1.0008 1.0008 0.7391 0.7391 0.6230 0.6230 0.5938 0.5938 0.5036 0.5036 0.4652 0.4652 0.1170 0.2891 0.2891 0.3354 0.3055 0.3055 0.2313 0.2547 0.2477 0.1993 0.1934 0.1815 0.1752 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.26077697 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406403.38405913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94292601 PAW double counting = 62345.07908312 -60723.80683847 entropy T*S EENTRO = 0.00325668 eigenvalues EBANDS = -2297.56189136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43516890 eV energy without entropy = -408.43842558 energy(sigma->0) = -408.43625446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12339 total energy-change (2. order) :-0.4355365E+00 (-0.6045549E-02) number of electron 674.0000011 magnetization 0.4044361 augmentation part 200.0947381 magnetization 0.4290174 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.414931 electrons x Angstroem Tr[quadrupol] -14365.498751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005037 eV added-field ion interaction -35.551430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25197E+00 rms(broyden)= 0.25197E+00 rms(prec ) = 0.27768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 20.8420 2.6173 2.6173 2.1163 2.1163 1.5430 1.3360 1.3360 1.1008 1.1008 0.8043 0.8043 0.6245 0.6245 0.5911 0.5911 0.6124 0.5449 0.5449 0.1170 0.3673 0.3673 0.3629 0.2892 0.2892 0.2964 0.2964 0.2314 0.2489 0.2422 0.1993 0.1934 0.1815 0.1753 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.09587112 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406400.55856503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40949029 PAW double counting = 62331.50102863 -60710.56806624 entropy T*S EENTRO = 0.00349411 eigenvalues EBANDS = -2295.78553559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87070543 eV energy without entropy = -408.87419954 energy(sigma->0) = -408.87187014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2936118E+00 (-0.3428640E-02) number of electron 674.0000011 magnetization 0.5326586 augmentation part 200.1386650 magnetization 0.8231163 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.434351 electrons x Angstroem Tr[quadrupol] -14365.582055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005519 eV added-field ion interaction -35.919403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24067E+00 rms(broyden)= 0.24067E+00 rms(prec ) = 0.26671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 21.2256 2.6126 2.6126 2.2023 2.2023 1.5135 1.3410 1.3410 1.1177 1.1177 0.8237 0.8237 0.6258 0.6258 0.5938 0.5938 0.6129 0.5551 0.5551 0.3927 0.3927 0.1170 0.3614 0.2893 0.2893 0.3054 0.3054 0.2680 0.2545 0.2311 0.2366 0.1993 0.1934 0.1815 0.1752 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.72741557 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406384.59073243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97741643 PAW double counting = 62328.41286298 -60707.73200757 entropy T*S EENTRO = 0.00429271 eigenvalues EBANDS = -2310.99514222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16431725 eV energy without entropy = -409.16860996 energy(sigma->0) = -409.16574816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.1478700E+00 (-0.8768012E-03) number of electron 674.0000011 magnetization 1.1016391 augmentation part 200.1545893 magnetization 1.3638316 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.417382 electrons x Angstroem Tr[quadrupol] -14365.296854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005097 eV added-field ion interaction -33.270797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20984E+00 rms(broyden)= 0.20983E+00 rms(prec ) = 0.23290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 21.3527 2.5756 2.5756 2.3229 2.3229 1.5392 1.3454 1.3454 1.1098 1.1098 0.8576 0.8576 0.6265 0.6265 0.6603 0.6603 0.6027 0.6027 0.5490 0.5490 0.3908 0.3908 0.1170 0.3393 0.2892 0.2892 0.2962 0.2962 0.2514 0.2313 0.2417 0.1993 0.1934 0.1815 0.1753 0.1860 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.37644369 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406371.20078940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73768237 PAW double counting = 62337.45076961 -60716.87503105 entropy T*S EENTRO = 0.00343187 eigenvalues EBANDS = -2326.83627165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31218730 eV energy without entropy = -409.31561917 energy(sigma->0) = -409.31333125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.2119312E+00 (-0.1208187E-02) number of electron 674.0000011 magnetization 1.3530498 augmentation part 200.1703784 magnetization 1.4819405 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.363638 electrons x Angstroem Tr[quadrupol] -14364.609811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003869 eV added-field ion interaction -27.901784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17078E+00 rms(broyden)= 0.17078E+00 rms(prec ) = 0.18960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 21.6400 2.5081 2.5081 2.4782 2.4782 1.7562 1.3413 1.3413 1.0670 1.0670 0.8798 0.8296 0.8296 0.7702 0.6256 0.6256 0.6001 0.6001 0.5558 0.5558 0.4028 0.4028 0.1170 0.2892 0.2892 0.3283 0.3090 0.3090 0.2900 0.2314 0.2486 0.2427 0.1993 0.1934 0.1815 0.1752 0.1645 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.74668493 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406347.51131888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39421390 PAW double counting = 62354.59237603 -60734.12886562 entropy T*S EENTRO = 0.00179319 eigenvalues EBANDS = -2355.65057933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52411850 eV energy without entropy = -409.52591169 energy(sigma->0) = -409.52471623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.1658267E+00 (-0.1306529E-02) number of electron 674.0000011 magnetization 1.0899333 augmentation part 200.1880707 magnetization 1.1418927 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.298984 electrons x Angstroem Tr[quadrupol] -14363.846672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002615 eV added-field ion interaction -21.156751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13674E+00 rms(broyden)= 0.13673E+00 rms(prec ) = 0.15197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 22.0281 2.4742 2.4742 2.6303 2.6303 1.9994 1.3370 1.3370 1.0721 1.0721 1.0161 0.8157 0.8157 0.6246 0.6246 0.5932 0.5932 0.6509 0.6509 0.5238 0.5238 0.4277 0.1170 0.3607 0.3607 0.2892 0.2892 0.3011 0.3011 0.2617 0.2526 0.2313 0.2393 0.1993 0.1934 0.1815 0.1752 0.1645 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.49297175 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406319.15359870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09264911 PAW double counting = 62362.83963033 -60742.39981898 entropy T*S EENTRO = 0.00058533 eigenvalues EBANDS = -2390.59394131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68994519 eV energy without entropy = -409.69053052 energy(sigma->0) = -409.69014030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.1127057E+00 (-0.8906689E-03) number of electron 674.0000011 magnetization 0.9028074 augmentation part 200.2128438 magnetization 0.9835474 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.242465 electrons x Angstroem Tr[quadrupol] -14363.120743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001720 eV added-field ion interaction -16.433947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11320E+00 rms(broyden)= 0.11319E+00 rms(prec ) = 0.12668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 22.2459 2.8795 2.8795 2.4690 2.4690 2.0905 1.3368 1.3368 1.1005 1.1005 0.9604 0.9604 0.8051 0.8051 0.7434 0.6245 0.6245 0.5928 0.5928 0.5428 0.5428 0.4707 0.3967 0.1170 0.3516 0.3516 0.2892 0.2892 0.2959 0.2959 0.2523 0.2314 0.2476 0.2392 0.1993 0.1934 0.1815 0.1752 0.1645 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.21667050 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406294.32247895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88094671 PAW double counting = 62359.31325175 -60738.84333627 entropy T*S EENTRO = 0.00047200 eigenvalues EBANDS = -2420.07975390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80265089 eV energy without entropy = -409.80312289 energy(sigma->0) = -409.80280822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.1309323E+00 (-0.1323183E-02) number of electron 674.0000011 magnetization 1.4096558 augmentation part 200.2487329 magnetization 1.4841854 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.156380 electrons x Angstroem Tr[quadrupol] -14361.880948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000715 eV added-field ion interaction -10.132622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79650E-01 rms(broyden)= 0.79618E-01 rms(prec ) = 0.88870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 22.0017 3.3006 3.3006 2.4662 2.4662 1.9595 1.3385 1.3385 1.2440 1.2440 1.0810 1.0810 0.8155 0.8155 0.6250 0.6250 0.5952 0.5952 0.6622 0.6622 0.5538 0.5538 0.3909 0.3909 0.1170 0.3488 0.2892 0.2892 0.3070 0.3070 0.2966 0.2313 0.2495 0.2459 0.2390 0.1993 0.1934 0.1815 0.1752 0.1645 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51899987 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406258.57095795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63144961 PAW double counting = 62359.19079290 -60738.70754300 entropy T*S EENTRO = 0.00072300 eigenvalues EBANDS = -2462.02862490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93358320 eV energy without entropy = -409.93430620 energy(sigma->0) = -409.93382420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13228 total energy-change (2. order) :-0.1516175E+00 (-0.2346339E-02) number of electron 674.0000011 magnetization 1.2453902 augmentation part 200.4976123 magnetization 1.2482994 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.006435 electrons x Angstroem Tr[quadrupol] -14359.584917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.378575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42148E+00 rms(broyden)= 0.41909E+00 rms(prec ) = 0.46493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 22.0536 3.2923 3.2923 2.4747 2.4747 1.8959 1.3398 1.3398 1.2996 1.2996 1.0884 1.0884 0.8175 0.8175 0.6250 0.6250 0.5950 0.5950 0.6894 0.6323 0.5530 0.5530 0.3787 0.3763 0.3763 0.1170 0.2892 0.2892 0.3097 0.2978 0.2978 0.2509 0.2314 0.2454 0.2388 0.1993 0.1934 0.1815 0.1289 0.1752 0.1645 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27376199 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406200.60830291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33975492 PAW double counting = 62377.32324616 -60756.93012840 entropy T*S EENTRO = -0.01053267 eigenvalues EBANDS = -2529.50457705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08520071 eV energy without entropy = -410.07466803 energy(sigma->0) = -410.08168981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) : 0.2970020E+00 (-0.6669396E-03) number of electron 674.0000011 magnetization 1.0026423 augmentation part 200.4426913 magnetization 1.3595268 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.018584 electrons x Angstroem Tr[quadrupol] -14359.545723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.037811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38827E+00 rms(broyden)= 0.38748E+00 rms(prec ) = 0.41189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 22.0607 3.3049 3.3049 2.4785 2.4785 1.8771 1.3405 1.3405 1.2915 1.2915 1.0912 1.0912 0.8170 0.8170 0.6250 0.6250 0.7220 0.5951 0.5951 0.6221 0.5524 0.5524 0.3832 0.3832 0.3602 0.1170 0.2892 0.2892 0.3055 0.3003 0.3003 0.0935 0.0935 0.2314 0.2501 0.2461 0.2387 0.1993 0.1934 0.1815 0.1752 0.1645 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61451681 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406199.25209947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60187286 PAW double counting = 62381.86740544 -60761.49106332 entropy T*S EENTRO = -0.00443729 eigenvalues EBANDS = -2530.15597099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78819868 eV energy without entropy = -409.78376140 energy(sigma->0) = -409.78671959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.7255279E-01 (-0.4761306E-03) number of electron 674.0000011 magnetization 1.4305546 augmentation part 200.5442770 magnetization 2.1114948 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.011692 electrons x Angstroem Tr[quadrupol] -14359.377492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.618031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61413E+00 rms(broyden)= 0.61343E+00 rms(prec ) = 0.65482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 21.8287 3.4328 3.4328 2.4635 2.4635 1.7460 1.7460 1.3379 1.3379 1.2134 1.0620 1.0620 0.8177 0.8177 0.7672 0.6250 0.6250 0.5953 0.5953 0.6297 0.5526 0.5526 0.1999 0.3941 0.3941 0.1170 0.2893 0.2893 0.3340 0.3153 0.3153 0.2684 0.2684 0.2849 0.2474 0.2474 0.2312 0.2387 0.1993 0.1934 0.1815 0.1752 0.1645 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03430301 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406194.15373007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57655475 PAW double counting = 62384.27172413 -60763.90237857 entropy T*S EENTRO = 0.00091400 eigenvalues EBANDS = -2535.71971600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86075147 eV energy without entropy = -409.86166548 energy(sigma->0) = -409.86105614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) : 0.8685865E-01 (-0.5576033E-03) number of electron 674.0000011 magnetization 0.5756560 augmentation part 200.5498537 magnetization 1.1338199 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.034596 electrons x Angstroem Tr[quadrupol] -14358.668421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.828734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63730E+00 rms(broyden)= 0.63728E+00 rms(prec ) = 0.67696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 22.2897 2.8433 2.8433 2.2124 2.2124 1.5724 1.2133 1.2133 1.2899 0.3446 0.9065 0.9065 0.7709 0.7709 0.6470 0.6470 0.5387 0.5387 0.5072 0.5072 0.5017 0.1451 0.1451 0.3715 0.3715 0.3672 0.3242 0.3242 0.2969 0.2969 0.1645 0.1669 0.1755 0.1810 0.1935 0.1989 0.2550 0.2451 0.2451 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48103693 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406178.22490572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58471005 PAW double counting = 62387.30134059 -60766.96489226 entropy T*S EENTRO = 0.00348543 eigenvalues EBANDS = -2553.98624512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77389283 eV energy without entropy = -409.77737825 energy(sigma->0) = -409.77505463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11620 total energy-change (2. order) : 0.8892464E-01 (-0.6013691E-03) number of electron 674.0000011 magnetization 0.8115790 augmentation part 200.3367701 magnetization 0.9743657 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.020633 electrons x Angstroem Tr[quadrupol] -14359.300686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.090686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12942E+00 rms(broyden)= 0.11766E+00 rms(prec ) = 0.12336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 22.3380 3.7828 2.1853 2.1853 2.4047 2.4047 1.1483 1.1483 1.2707 0.3531 0.9149 0.9149 0.8787 0.8787 0.6645 0.6485 0.6485 0.5485 0.5485 0.5329 0.5329 0.1418 0.1418 0.3811 0.3650 0.3650 0.3259 0.3259 0.3260 0.2989 0.2839 0.1645 0.1669 0.1755 0.1810 0.1935 0.1989 0.2531 0.2450 0.2450 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56163955 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406194.68617315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65683023 PAW double counting = 62357.67092738 -60737.15832050 entropy T*S EENTRO = -0.00114461 eigenvalues EBANDS = -2534.76030434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68496818 eV energy without entropy = -409.68382357 energy(sigma->0) = -409.68458664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12760 total energy-change (2. order) :-0.4020031E+00 (-0.1219541E-02) number of electron 674.0000011 magnetization 0.8540082 augmentation part 200.3909019 magnetization 0.4855901 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.030671 electrons x Angstroem Tr[quadrupol] -14358.387308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.621299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25304E+00 rms(broyden)= 0.25002E+00 rms(prec ) = 0.26601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 22.4071 4.3622 2.1829 2.1829 2.3946 2.3946 1.1352 1.1352 1.3226 0.3562 0.9371 0.9371 0.8746 0.8150 0.8150 0.5508 0.5508 0.5810 0.5810 0.5618 0.4846 0.4846 0.1332 0.1332 0.4055 0.4055 0.3796 0.3258 0.3258 0.3198 0.2987 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2818 0.2490 0.2490 0.2453 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27360922 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406174.29153944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23657472 PAW double counting = 62360.33507945 -60739.83959685 entropy T*S EENTRO = -0.00346332 eigenvalues EBANDS = -2557.82921236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08697129 eV energy without entropy = -410.08350797 energy(sigma->0) = -410.08581685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.4992885E-01 (-0.4889379E-03) number of electron 674.0000011 magnetization 0.5850606 augmentation part 200.3138418 magnetization 0.4007994 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.036828 electrons x Angstroem Tr[quadrupol] -14358.169059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.946726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61203E-01 rms(broyden)= 0.59491E-01 rms(prec ) = 0.63174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 22.5628 4.5651 2.6348 2.1944 2.1944 2.0463 1.4187 1.1313 1.1313 0.3566 0.9600 0.9600 1.0062 0.7433 0.7433 0.6555 0.6555 0.6689 0.5351 0.5351 0.5712 0.5712 0.1326 0.1326 0.3865 0.3718 0.3718 0.3329 0.3265 0.3018 0.3018 0.2905 0.2905 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2514 0.2457 0.2457 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59902439 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406170.87520733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17298698 PAW double counting = 62363.26703364 -60742.75934068 entropy T*S EENTRO = -0.00055397 eigenvalues EBANDS = -2561.57242043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13690014 eV energy without entropy = -410.13634616 energy(sigma->0) = -410.13671548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.1459220E+00 (-0.1907932E-03) number of electron 674.0000011 magnetization 0.5454882 augmentation part 200.2994544 magnetization 0.4327001 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.040038 electrons x Angstroem Tr[quadrupol] -14357.988210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.996972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35347E-01 rms(broyden)= 0.34926E-01 rms(prec ) = 0.36451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 22.5548 5.2434 2.5925 2.2108 2.2108 1.9334 1.4089 1.1380 1.1380 1.1180 1.1180 0.3565 0.8630 0.8630 0.9126 0.7514 0.6529 0.6529 0.5517 0.5517 0.6001 0.6001 0.4591 0.1330 0.1330 0.3669 0.3669 0.3419 0.3419 0.3340 0.3340 0.3099 0.2979 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2755 0.2486 0.2486 0.2452 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64926314 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406167.60801379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02614615 PAW double counting = 62363.23151451 -60742.71394662 entropy T*S EENTRO = 0.00000683 eigenvalues EBANDS = -2564.89936959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28282209 eV energy without entropy = -410.28282892 energy(sigma->0) = -410.28282437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.9064634E-01 (-0.3523165E-03) number of electron 674.0000011 magnetization 0.4468795 augmentation part 200.3067565 magnetization 0.2891617 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.044034 electrons x Angstroem Tr[quadrupol] -14357.651084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 2.064880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57707E-01 rms(broyden)= 0.57615E-01 rms(prec ) = 0.61284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 14.3555 4.3222 2.3509 1.8349 1.8349 1.1348 1.1348 1.2274 1.2274 0.9899 0.9899 0.9051 0.2647 0.7129 0.7129 0.4915 0.4915 0.5544 0.5544 0.4919 0.1304 0.1304 0.4078 0.3751 0.3751 0.3385 0.3204 0.1644 0.1670 0.1757 0.1810 0.1978 0.2093 0.2851 0.2851 0.2649 0.2649 0.2392 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71716081 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406161.58133168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93497626 PAW double counting = 62367.25103850 -60746.72954931 entropy T*S EENTRO = -0.00194932 eigenvalues EBANDS = -2570.99539097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37346844 eV energy without entropy = -410.37151912 energy(sigma->0) = -410.37281866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12262 total energy-change (2. order) :-0.3614177E-01 (-0.3519411E-03) number of electron 674.0000011 magnetization 0.2654334 augmentation part 200.2677368 magnetization 0.2197017 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.037198 electrons x Angstroem Tr[quadrupol] -14357.446202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.744325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42741E-01 rms(broyden)= 0.41998E-01 rms(prec ) = 0.45042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 15.5329 4.5508 2.3693 1.9086 1.9086 1.1505 1.1505 1.3810 1.3810 1.0301 1.0301 0.9148 0.2710 0.7407 0.7407 0.5780 0.5780 0.5040 0.5040 0.5154 0.5154 0.1256 0.1256 0.3606 0.3606 0.3422 0.3422 0.3175 0.1644 0.1670 0.1757 0.1809 0.1977 0.2110 0.2851 0.2381 0.2435 0.2677 0.2677 0.2550 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39662227 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406158.92630225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90388716 PAW double counting = 62372.48106983 -60751.96512071 entropy T*S EENTRO = 0.00157851 eigenvalues EBANDS = -2573.33292228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40961021 eV energy without entropy = -410.41118871 energy(sigma->0) = -410.41013638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.3531327E-01 (-0.2388165E-03) number of electron 674.0000011 magnetization 0.2127698 augmentation part 200.2774493 magnetization 0.1734245 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.038326 electrons x Angstroem Tr[quadrupol] -14357.212144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.797217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20631E-01 rms(broyden)= 0.20612E-01 rms(prec ) = 0.21597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 16.0959 5.2154 2.3683 1.8108 1.8108 1.5005 1.5005 1.1546 1.1546 1.0779 1.0779 0.9110 0.2746 0.7553 0.7553 0.6046 0.6046 0.5096 0.5096 0.5516 0.5160 0.4156 0.4156 0.1257 0.1257 0.3659 0.3371 0.3205 0.1644 0.1669 0.1757 0.1809 0.1978 0.2102 0.3020 0.2851 0.2685 0.2685 0.2383 0.2460 0.2498 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44951211 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406153.77457374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86522072 PAW double counting = 62372.71278900 -60752.19322884 entropy T*S EENTRO = 0.00052714 eigenvalues EBANDS = -2578.53674715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44492348 eV energy without entropy = -410.44545062 energy(sigma->0) = -410.44509919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.2998036E-01 (-0.1086441E-03) number of electron 674.0000011 magnetization 0.2100363 augmentation part 200.2814515 magnetization 0.1657430 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.038936 electrons x Angstroem Tr[quadrupol] -14357.026947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.825823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14447E-01 rms(broyden)= 0.14423E-01 rms(prec ) = 0.15747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 16.5436 6.4155 2.4459 1.7913 1.7913 1.5797 1.1568 1.1568 1.2354 1.2354 1.0194 1.0194 0.9539 0.2638 0.7699 0.7699 0.6173 0.6173 0.4899 0.4899 0.5283 0.5283 0.4367 0.1265 0.1265 0.3711 0.3628 0.1644 0.1670 0.1757 0.1810 0.3215 0.3128 0.1978 0.2100 0.3017 0.2805 0.2697 0.2697 0.2390 0.2486 0.2486 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47811637 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406150.30214325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83393278 PAW double counting = 62372.87972383 -60752.36191222 entropy T*S EENTRO = 0.00020030 eigenvalues EBANDS = -2582.03439891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47490384 eV energy without entropy = -410.47510414 energy(sigma->0) = -410.47497061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) :-0.4894692E-01 (-0.1175687E-03) number of electron 674.0000011 magnetization 0.1281141 augmentation part 200.2714372 magnetization 0.1021502 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.036520 electrons x Angstroem Tr[quadrupol] -14356.906785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.712547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31231E-01 rms(broyden)= 0.31102E-01 rms(prec ) = 0.33272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 16.8457 7.0049 2.5424 1.9463 1.7981 1.7981 1.1531 1.1531 1.3417 1.3417 1.0449 1.0449 0.9397 0.2588 0.7629 0.7629 0.6190 0.6190 0.4894 0.4894 0.5289 0.5289 0.1237 0.1237 0.4139 0.4139 0.3734 0.3634 0.1644 0.1670 0.1757 0.1810 0.3204 0.1979 0.2093 0.3047 0.2969 0.2800 0.2689 0.2689 0.2388 0.2481 0.2481 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36484601 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406148.73650211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79086264 PAW double counting = 62373.49135226 -60752.97857295 entropy T*S EENTRO = 0.00159881 eigenvalues EBANDS = -2583.48901270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52385076 eV energy without entropy = -410.52544957 energy(sigma->0) = -410.52438370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.4072746E-01 (-0.6557673E-04) number of electron 674.0000011 magnetization 0.0331644 augmentation part 200.2686697 magnetization 0.0274894 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.032406 electrons x Angstroem Tr[quadrupol] -14356.876259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.422928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35471E-01 rms(broyden)= 0.35425E-01 rms(prec ) = 0.38163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 13.0207 6.1730 2.5513 2.1690 1.3646 1.3646 1.4740 1.4740 1.0841 1.0841 0.8664 0.8664 0.1600 0.6250 0.6250 0.7202 0.6102 0.6102 0.5444 0.5444 0.1105 0.1105 0.3987 0.3987 0.3607 0.3225 0.3225 0.1645 0.1667 0.1815 0.1758 0.3195 0.2168 0.2925 0.2874 0.2712 0.2520 0.2397 0.2430 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07523519 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406148.56896589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75652468 PAW double counting = 62372.99326271 -60752.48479793 entropy T*S EENTRO = 0.00225809 eigenvalues EBANDS = -2583.36967235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56457822 eV energy without entropy = -410.56683631 energy(sigma->0) = -410.56533092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) :-0.1875377E-01 (-0.1722180E-04) number of electron 674.0000011 magnetization -0.0223873 augmentation part 200.2707828 magnetization -0.0129514 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.028187 electrons x Angstroem Tr[quadrupol] -14356.913447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.237671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31592E-01 rms(broyden)= 0.31591E-01 rms(prec ) = 0.34021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 13.1134 6.2660 2.8119 2.1962 1.3677 1.3677 1.5179 1.5179 1.0694 1.0694 0.9014 0.9014 0.1625 0.7755 0.6150 0.6150 0.6699 0.6699 0.5849 0.5849 0.1176 0.1176 0.4133 0.3836 0.3836 0.3593 0.3212 0.3212 0.1645 0.1668 0.1758 0.1815 0.3231 0.2164 0.2916 0.2810 0.2637 0.2549 0.2397 0.2424 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88998545 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406149.51042449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74359959 PAW double counting = 62371.41918766 -60750.91457212 entropy T*S EENTRO = 0.00226100 eigenvalues EBANDS = -2582.24494635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58333198 eV energy without entropy = -410.58559298 energy(sigma->0) = -410.58408565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) :-0.1815252E-01 (-0.1674524E-04) number of electron 674.0000011 magnetization -0.0022242 augmentation part 200.2725352 magnetization 0.0151787 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.024891 electrons x Angstroem Tr[quadrupol] -14356.921531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.092937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28344E-01 rms(broyden)= 0.28344E-01 rms(prec ) = 0.30706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 13.7628 6.4698 3.0349 2.2334 1.6033 1.6033 1.3795 1.3795 1.0938 1.0938 1.0409 0.9022 0.9022 0.1665 0.6241 0.6241 0.6835 0.6835 0.5679 0.5679 0.5668 0.1116 0.1116 0.4196 0.4196 0.1646 0.1669 0.1758 0.1815 0.3593 0.3174 0.3174 0.3336 0.2129 0.2236 0.2895 0.2895 0.2749 0.2600 0.2507 0.2392 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74525655 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406149.97335253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72940100 PAW double counting = 62370.33929472 -60749.83815924 entropy T*S EENTRO = 0.00222333 eigenvalues EBANDS = -2581.63772562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60148451 eV energy without entropy = -410.60370784 energy(sigma->0) = -410.60222562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9894 total energy-change (2. order) :-0.1075468E-01 (-0.1428456E-04) number of electron 674.0000011 magnetization 0.0238766 augmentation part 200.2748447 magnetization 0.0308700 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.022531 electrons x Angstroem Tr[quadrupol] -14356.911003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.922081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22779E-01 rms(broyden)= 0.22769E-01 rms(prec ) = 0.24674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 13.8112 6.7681 3.3020 2.2420 1.7503 1.7503 1.3435 1.3435 1.2804 1.1086 1.1086 0.9402 0.9402 0.1656 0.6419 0.6419 0.6881 0.6413 0.5992 0.5992 0.5203 0.5203 0.1089 0.1089 0.4069 0.4069 0.3604 0.3194 0.3194 0.1647 0.1668 0.1758 0.1816 0.1934 0.3173 0.2934 0.2194 0.2766 0.2722 0.2501 0.2501 0.2399 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57440405 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406150.27161912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72233489 PAW double counting = 62370.10722643 -60749.60941138 entropy T*S EENTRO = 0.00190740 eigenvalues EBANDS = -2581.16865872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61223918 eV energy without entropy = -410.61414658 energy(sigma->0) = -410.61287498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8856 total energy-change (2. order) :-0.3636091E-02 (-0.5943993E-05) number of electron 674.0000011 magnetization 0.0248342 augmentation part 200.2775294 magnetization 0.0156787 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.021749 electrons x Angstroem Tr[quadrupol] -14356.943934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.538978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14065E-01 rms(broyden)= 0.14021E-01 rms(prec ) = 0.15169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 14.2710 6.9969 3.5199 2.2440 1.9238 1.9238 1.3330 1.3330 1.4367 1.1084 1.1084 0.9655 0.9655 0.1670 0.6550 0.6550 0.7843 0.6512 0.6512 0.6045 0.5294 0.5294 0.1052 0.1052 0.4405 0.4173 0.3607 0.3173 0.3173 0.1832 0.1832 0.1758 0.1668 0.1646 0.3264 0.3127 0.2939 0.2210 0.2755 0.2647 0.2398 0.2509 0.2509 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19130147 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406150.55544209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72110547 PAW double counting = 62369.79184165 -60749.29321561 entropy T*S EENTRO = 0.00142640 eigenvalues EBANDS = -2581.50446983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61587527 eV energy without entropy = -410.61730167 energy(sigma->0) = -410.61635074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8428 total energy-change (2. order) :-0.2222972E-02 (-0.5448165E-05) number of electron 674.0000011 magnetization 0.0107755 augmentation part 200.2809637 magnetization -0.0109401 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.020196 electrons x Angstroem Tr[quadrupol] -14356.959274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.730429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42939E-02 rms(broyden)= 0.41182E-02 rms(prec ) = 0.48583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 11.5609 5.2807 3.5974 2.0361 2.0361 1.9686 1.2489 1.2489 1.4165 1.0467 1.0467 0.9015 0.9015 0.1637 0.6148 0.6148 0.6438 0.6438 0.5373 0.0702 0.4295 0.4295 0.1119 0.3831 0.3831 0.3339 0.1904 0.1641 0.1668 0.1778 0.1754 0.3168 0.2994 0.2791 0.2791 0.2626 0.2395 0.2506 0.2506 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38275457 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406150.70384792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72061872 PAW double counting = 62369.19828183 -60748.69751247 entropy T*S EENTRO = 0.00102303 eigenvalues EBANDS = -2581.55099327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61809825 eV energy without entropy = -410.61912127 energy(sigma->0) = -410.61843925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7883 total energy-change (2. order) :-0.1119320E-02 (-0.4002798E-05) number of electron 674.0000011 magnetization 0.0377198 augmentation part 200.2813741 magnetization 0.0170449 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.019139 electrons x Angstroem Tr[quadrupol] -14356.971216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.754031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31085E-02 rms(broyden)= 0.31023E-02 rms(prec ) = 0.37838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 11.6753 5.7612 3.5734 2.0282 2.0282 1.9774 1.2850 1.2850 1.0782 1.0782 1.1497 1.1497 0.8563 0.1704 0.6812 0.6812 0.5713 0.5713 0.5600 0.4942 0.4942 0.0805 0.1097 0.4038 0.3882 0.3417 0.3293 0.1903 0.1641 0.1669 0.1772 0.1754 0.2933 0.2933 0.2793 0.2725 0.2642 0.2396 0.2480 0.2480 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40635818 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406150.82836428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71953195 PAW double counting = 62368.55912946 -60748.05651362 entropy T*S EENTRO = 0.00113544 eigenvalues EBANDS = -2581.45207196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61921756 eV energy without entropy = -410.62035300 energy(sigma->0) = -410.61959604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6669 total energy-change (2. order) :-0.5065989E-03 (-0.1079805E-05) number of electron 674.0000011 magnetization 0.0322990 augmentation part 200.2806358 magnetization 0.0071892 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.018186 electrons x Angstroem Tr[quadrupol] -14356.984063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.666717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41252E-02 rms(broyden)= 0.41231E-02 rms(prec ) = 0.47132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 11.8453 5.7049 3.9315 2.1816 2.1816 1.9477 1.3406 1.3406 1.1711 1.1711 1.0582 1.0582 0.8586 0.1636 0.6876 0.6876 0.6258 0.6258 0.5933 0.5933 0.0704 0.4889 0.1143 0.4079 0.3868 0.3868 0.1903 0.1641 0.1667 0.1771 0.1752 0.3286 0.3190 0.3026 0.3026 0.2867 0.2695 0.2641 0.2395 0.2437 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31904472 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406151.27447126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72028123 PAW double counting = 62368.50207452 -60747.99949333 entropy T*S EENTRO = 0.00122701 eigenvalues EBANDS = -2580.91996434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61972416 eV energy without entropy = -410.62095118 energy(sigma->0) = -410.62013317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6619 total energy-change (2. order) :-0.5045422E-03 (-0.9498565E-06) number of electron 674.0000011 magnetization 0.0263065 augmentation part 200.2813158 magnetization 0.0000852 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.017223 electrons x Angstroem Tr[quadrupol] -14356.995425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.527102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27103E-02 rms(broyden)= 0.27089E-02 rms(prec ) = 0.30255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 11.8445 5.8173 3.9611 2.1714 2.1714 1.9204 1.4746 1.4746 1.2016 1.2016 1.0606 1.0606 0.8297 0.8297 0.8555 0.1523 0.6457 0.6457 0.6287 0.6287 0.4785 0.4785 0.0805 0.1068 0.4107 0.3869 0.1907 0.1641 0.1666 0.1771 0.1752 0.3457 0.3242 0.3242 0.3024 0.2801 0.2801 0.2559 0.2559 0.2393 0.2425 0.2501 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17943152 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406151.62111072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72023879 PAW double counting = 62368.08226147 -60747.57964216 entropy T*S EENTRO = 0.00124183 eigenvalues EBANDS = -2580.43422671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62022871 eV energy without entropy = -410.62147054 energy(sigma->0) = -410.62064265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6320 total energy-change (2. order) :-0.1368439E-03 (-0.5048456E-06) number of electron 674.0000011 magnetization 0.0232293 augmentation part 200.2817195 magnetization -0.0031796 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.016777 electrons x Angstroem Tr[quadrupol] -14356.998370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.437457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23631E-02 rms(broyden)= 0.23614E-02 rms(prec ) = 0.26241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 11.8457 5.9615 3.9809 2.1181 2.1181 1.5553 1.5553 1.8217 1.0953 1.0953 1.2109 1.2109 0.9230 0.9230 0.8540 0.1524 0.6476 0.6476 0.6441 0.6441 0.5393 0.4515 0.4515 0.0820 0.1052 0.4191 0.3757 0.1900 0.1639 0.1666 0.1757 0.1749 0.3417 0.3315 0.2929 0.2929 0.2778 0.2778 0.2632 0.2632 0.2390 0.2438 0.2495 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08978693 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406151.77138336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72007882 PAW double counting = 62367.88730881 -60747.38518606 entropy T*S EENTRO = 0.00125830 eigenvalues EBANDS = -2580.19380626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62036555 eV energy without entropy = -410.62162385 energy(sigma->0) = -410.62078498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5358 total energy-change (2. order) :-0.6740904E-04 (-0.3512125E-06) number of electron 674.0000011 magnetization 0.0204665 augmentation part 200.2817497 magnetization -0.0055071 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.016442 electrons x Angstroem Tr[quadrupol] -14356.999830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.359661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25885E-02 rms(broyden)= 0.25883E-02 rms(prec ) = 0.28355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 8.0702 5.7381 3.4523 2.5158 1.8617 1.5955 1.2610 1.1622 1.1622 0.9006 0.9006 0.9991 0.1790 0.8025 0.5407 0.5407 0.6043 0.6043 0.6046 0.5370 0.5370 0.0740 0.1221 0.3863 0.1641 0.1660 0.1763 0.1951 0.2032 0.3486 0.3321 0.3114 0.3114 0.2918 0.2918 0.2813 0.2384 0.2519 0.2459 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01199110 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406151.88967693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72007693 PAW double counting = 62367.76427040 -60747.26237311 entropy T*S EENTRO = 0.00130290 eigenvalues EBANDS = -2579.99760152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62043296 eV energy without entropy = -410.62173586 energy(sigma->0) = -410.62086726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5413 total energy-change (2. order) :-0.7566912E-04 (-0.3720992E-06) number of electron 674.0000011 magnetization 0.0222827 augmentation part 200.2813362 magnetization -0.0018909 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.016171 electrons x Angstroem Tr[quadrupol] -14356.999321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.289032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31759E-02 rms(broyden)= 0.31722E-02 rms(prec ) = 0.35061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 8.1704 5.7974 3.5202 2.5072 2.0175 1.4760 1.4760 1.2372 1.2372 0.9061 0.9061 0.9969 0.1804 0.8125 0.5549 0.5549 0.6029 0.6029 0.6120 0.5414 0.5414 0.0859 0.1044 0.4250 0.3759 0.1643 0.1659 0.1959 0.1765 0.1828 0.3437 0.3303 0.3088 0.3088 0.2877 0.2877 0.2599 0.2384 0.2529 0.2451 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94136222 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406151.95783574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71993478 PAW double counting = 62367.74663086 -60747.24502934 entropy T*S EENTRO = 0.00140293 eigenvalues EBANDS = -2579.85855160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62050863 eV energy without entropy = -410.62191156 energy(sigma->0) = -410.62097627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4505 total energy-change (2. order) :-0.1518403E-04 (-0.1822295E-06) number of electron 674.0000011 magnetization 0.0205224 augmentation part 200.2808828 magnetization -0.0029399 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015993 electrons x Angstroem Tr[quadrupol] -14357.000045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.274820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38786E-02 rms(broyden)= 0.38752E-02 rms(prec ) = 0.43288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 8.2261 5.5550 3.5072 2.5140 2.0256 1.7545 1.7545 1.2879 1.2879 1.0608 0.8881 0.8881 0.8884 0.1753 0.5960 0.5960 0.5351 0.5351 0.6256 0.6073 0.4937 0.4937 0.0942 0.0942 0.3870 0.3740 0.1749 0.1749 0.1642 0.1649 0.1951 0.3325 0.3143 0.3143 0.2728 0.2728 0.2908 0.2712 0.2382 0.2529 0.2440 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92715016 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406152.01211274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71988634 PAW double counting = 62367.79384349 -60747.29261489 entropy T*S EENTRO = 0.00147585 eigenvalues EBANDS = -2579.78972929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62052381 eV energy without entropy = -410.62199966 energy(sigma->0) = -410.62101576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4722 total energy-change (2. order) :-0.1072400E-04 (-0.1541154E-06) number of electron 674.0000011 magnetization 0.0202117 augmentation part 200.2807107 magnetization -0.0025625 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015850 electrons x Angstroem Tr[quadrupol] -14357.001759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.263477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41969E-02 rms(broyden)= 0.41959E-02 rms(prec ) = 0.46669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 8.2492 5.4782 3.5858 2.5537 1.8820 1.8820 1.6962 1.4853 1.3764 0.8709 0.8709 1.0581 0.2039 0.8161 0.8161 0.6080 0.5906 0.5906 0.5678 0.5678 0.5135 0.5135 0.0798 0.0798 0.4267 0.3744 0.1648 0.1648 0.1731 0.1734 0.1915 0.3413 0.3305 0.3068 0.2741 0.2741 0.2903 0.2784 0.2401 0.2401 0.2477 0.2477 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91580752 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406152.06894144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71995336 PAW double counting = 62367.77190078 -60747.27083334 entropy T*S EENTRO = 0.00152458 eigenvalues EBANDS = -2579.72152327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62053454 eV energy without entropy = -410.62205912 energy(sigma->0) = -410.62104273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3533 total energy-change (2. order) :-0.1299848E-04 (-0.5386610E-07) number of electron 674.0000011 magnetization 0.0189013 augmentation part 200.2805688 magnetization -0.0035312 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015863 electrons x Angstroem Tr[quadrupol] -14357.001037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.264504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44357E-02 rms(broyden)= 0.44353E-02 rms(prec ) = 0.49429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 8.2423 5.1472 3.5953 2.6363 2.2450 2.2450 1.6032 1.6032 1.2265 0.9562 0.9562 1.0295 0.9297 0.9297 0.1916 0.5897 0.5897 0.5994 0.5994 0.6034 0.5298 0.5298 0.0510 0.0510 0.4366 0.3814 0.3535 0.1635 0.1651 0.1720 0.1732 0.1894 0.1894 0.3276 0.3233 0.3079 0.2902 0.2742 0.2742 0.2387 0.2567 0.2567 0.2472 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91683401 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406152.06802495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71993788 PAW double counting = 62367.80461630 -60747.30376576 entropy T*S EENTRO = 0.00155269 eigenvalues EBANDS = -2579.72327498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62054753 eV energy without entropy = -410.62210023 energy(sigma->0) = -410.62106510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3441 total energy-change (2. order) : 0.4464797E-05 (-0.4275241E-07) number of electron 674.0000011 magnetization 0.0189013 augmentation part 200.2805688 magnetization -0.0035312 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015847 electrons x Angstroem Tr[quadrupol] -14357.001386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.263240 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91557070 Ewald energy TEWEN = 356287.08094396 -Hartree energ DENC = -406152.08192907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71997553 PAW double counting = 62367.78606547 -60747.28530168 entropy T*S EENTRO = 0.00157275 eigenvalues EBANDS = -2579.70807405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62054307 eV energy without entropy = -410.62211582 energy(sigma->0) = -410.62106732 -------------------------------------------------------------------------------------------------------- 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 -73.9597 2 -73.9510 3 -73.9581 4 -73.9534 5 -73.9481 6 -73.9427 7 -73.9468 8 -73.9523 9 -73.9550 10 -73.9560 11 -73.9587 12 -73.9474 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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) -37.89339 E6 (eV) : -20.0513 E8 (eV) : -17.8421 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 391862.68901391033.89340************ -450.45656 -342.32506 142.00699 Hartree402027.94490401399.93076************ -293.95875 -228.73381 126.81191 E(xc) -2992.74327 -2993.49626 -3011.20400 -0.48687 -0.52651 0.12327 Local ************************811738.12930 730.76981 560.89822 -268.20599 n-local 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0.964E+01 0.148E+02 -.263E+04 -.967E+01 -.149E+02 0.263E+04 0.568E-01 0.142E+00 0.101E+01 -.289E-02 -.747E-03 -.749E-01 -.921E+01 0.157E+02 -.261E+04 0.913E+01 -.157E+02 0.261E+04 0.123E+00 0.995E-02 0.103E+01 0.596E-02 -.316E-02 -.782E-01 -.299E+02 0.216E+02 -.262E+04 0.299E+02 -.217E+02 0.262E+04 -.629E-01 0.303E-01 0.981E+00 0.541E-02 -.570E-02 -.768E-01 -.823E+02 0.285E+02 -.251E+04 0.824E+02 -.285E+02 0.251E+04 -.211E+00 -.293E-01 0.732E+00 0.233E-01 -.156E-01 -.107E+00 -.172E+02 -.330E+02 -.262E+04 0.172E+02 0.329E+02 0.262E+04 0.121E-01 0.465E-01 0.995E+00 0.674E-02 0.122E-01 -.810E-01 -.471E+02 -.866E+02 -.248E+04 0.474E+02 0.866E+02 0.248E+04 -.277E+00 0.107E+00 0.228E+00 0.101E-01 0.237E-01 -.126E+00 -.623E+01 -.621E+02 -.260E+04 0.639E+01 0.622E+02 0.260E+04 -.167E+00 -.145E+00 0.981E+00 -.398E-02 0.180E-01 -.834E-01 -.446E+02 -.334E+02 -.260E+04 0.445E+02 0.334E+02 0.260E+04 -.635E-04 -.145E-01 0.982E+00 0.191E-01 0.829E-02 -.873E-01 -.759E+01 0.411E+02 -.265E+03 0.859E+01 -.410E+02 0.265E+03 0.293E+00 0.303E+00 0.922E+00 0.515E-02 -.122E-01 -.127E-01 -.322E+02 -.448E+02 -.209E+03 0.360E+02 0.496E+02 0.190E+03 -.176E+01 -.310E+01 0.113E+02 0.956E-02 0.884E-02 -.355E-01 -.199E+02 0.389E+02 -.298E+03 0.274E+02 -.446E+02 0.301E+03 -.635E+01 0.445E+01 -.236E+01 -.175E-01 0.205E-02 -.211E-01 -.237E+01 -.988E+02 -.332E+03 0.477E+01 0.108E+03 0.335E+03 -.259E+01 -.799E+01 -.260E+01 -.889E-02 0.754E-02 -.981E-02 -.141E+03 -.241E+03 -.166E+04 0.135E+03 0.254E+03 0.168E+04 0.754E+01 -.915E+01 -.974E+01 0.103E+00 0.192E-01 -.470E-01 0.213E+03 -.286E+02 -.182E+04 -.253E+03 0.106E+02 0.181E+04 0.387E+02 0.191E+02 0.119E+02 -.616E-01 0.209E-01 -.753E-01 -.286E+03 0.242E+03 -.168E+04 0.328E+03 -.265E+03 0.167E+04 -.401E+02 0.160E+02 0.340E+01 0.594E-01 -.751E-01 0.503E-02 0.271E+03 0.334E+02 -.177E+04 -.304E+03 -.243E+02 0.176E+04 0.310E+02 -.138E+02 0.943E+01 -.832E-01 -.231E-01 0.130E-01 -.858E+01 0.573E+02 -.192E+04 0.888E+01 -.546E+02 0.193E+04 -.406E+01 0.240E+01 -.155E+02 0.682E-01 -.689E-01 0.891E-01 ----------------------------------------------------------------------------------------------- -.226E+02 -.814E+01 -.622E+01 -.369E-12 0.284E-13 0.773E-11 0.225E+02 0.825E+01 0.878E+01 0.754E-01 -.121E+00 -.256E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98364 6.35591 0.05988 -0.001910 0.008426 -0.217500 9.59780 8.75635 0.05976 0.001574 0.013837 -0.229486 8.21199 6.35583 0.06008 0.009929 0.002525 -0.196607 6.82614 8.75640 0.05996 0.011806 0.018119 -0.204354 12.36941 3.95541 0.05993 -0.008619 0.000102 -0.207423 10.98367 1.55513 0.05980 -0.001403 0.009556 -0.227477 9.59789 3.95548 0.05981 0.014374 0.002280 -0.223950 2.66837 1.55505 0.05969 -0.007904 -0.002730 -0.233324 15.14123 8.75638 0.06006 0.000208 0.016504 -0.196232 13.75528 6.35589 0.06000 -0.008215 0.008263 -0.205008 12.36939 8.75628 0.06000 -0.008690 0.006845 -0.203910 5.44018 6.35589 0.05987 0.002117 0.004281 -0.218029 8.21199 1.55505 0.05982 0.009334 0.002695 -0.221876 6.82616 3.95544 0.06010 0.008355 -0.001402 -0.192474 5.44018 1.55506 0.06000 0.002517 0.002135 -0.203327 4.05426 3.95541 0.06001 -0.003216 -0.002839 -0.202141 12.36948 7.15583 2.32743 -0.003321 -0.006202 0.183705 10.98360 4.75544 2.32742 -0.003445 -0.004678 0.193756 9.59775 7.15608 2.32753 -0.003769 0.020071 0.189748 13.75588 4.75564 2.32783 0.050864 0.003300 0.216157 10.98350 9.55618 2.32754 -0.015112 -0.013781 0.195475 4.05445 2.35532 2.32766 0.013666 0.010997 0.205974 8.21200 9.55625 2.32716 0.016290 -0.013091 0.166845 12.36986 2.35529 2.32749 0.044331 0.006789 0.191181 8.21143 4.75575 2.32797 -0.043055 0.032601 0.228327 6.82565 7.15549 2.32793 -0.032169 -0.041938 0.234356 5.43994 4.75575 2.32855 -0.014622 0.014865 0.293438 15.14142 7.15523 2.32805 0.024060 -0.066543 0.242496 9.59768 2.35521 2.32734 0.000873 -0.001701 0.179050 13.75533 9.55615 2.32749 -0.005676 -0.019553 0.192839 6.82565 2.35528 2.32776 -0.046958 0.009255 0.211073 16.52704 9.55547 2.32789 0.004167 -0.083557 0.236819 5.44164 3.15117 4.59692 0.000628 0.005690 -0.005886 4.05813 5.54908 4.60008 -0.069102 -0.027544 -0.158560 2.67059 3.15028 4.58706 -0.005708 -0.001650 0.020826 12.36689 5.54564 4.58027 0.006624 -0.002382 0.030101 6.82793 0.74981 4.58224 0.018402 0.017141 0.047766 10.98193 7.94769 4.58315 -0.003897 -0.002364 0.035426 4.05224 0.74772 4.58166 0.005879 0.002706 0.027956 13.75375 7.95068 4.58095 0.004772 0.006619 0.040436 9.59586 5.54577 4.58343 0.003446 -0.040605 0.065846 8.21151 3.15131 4.58402 0.032908 -0.016211 0.026426 6.82214 5.55076 4.60032 0.012885 -0.003191 -0.006209 10.98228 3.14595 4.58299 -0.023659 0.030161 0.078746 8.20995 7.94892 4.58248 0.004896 0.018930 0.027898 1.27857 0.74876 4.57936 0.004608 0.007594 0.046809 5.43871 7.94420 4.59276 0.031271 -0.102602 0.181301 9.59859 0.75114 4.58074 -0.019576 0.008638 0.049943 6.84272 3.92713 6.89482 0.015183 -0.058529 0.079788 5.43888 1.52544 6.88280 -0.018025 0.071413 -0.001033 4.04090 3.92478 6.89462 -0.050281 -0.120601 -0.322416 8.21188 1.53449 6.89199 -0.009205 0.105586 0.247021 5.43473 6.35360 6.90579 -0.037160 -0.226267 -0.055940 15.13028 8.75511 6.88004 0.018561 -0.023844 0.034658 13.73113 6.34831 6.87445 -0.016839 -0.001007 -0.108541 12.36323 8.74186 6.88709 -0.003025 0.006453 -0.029089 2.66256 1.53090 6.88315 0.027391 0.050979 0.003608 12.35883 3.93792 6.88472 0.046853 -0.004583 -0.002951 10.98318 1.53917 6.89035 0.011074 -0.011956 -0.053171 9.60430 3.93754 6.90047 -0.184805 -0.070787 0.411710 9.59655 8.73819 6.88778 0.001852 -0.008795 -0.013757 8.23043 6.34501 6.89430 -0.040298 0.062465 -0.201814 6.83333 8.74943 6.88441 -0.013265 -0.010195 0.017795 10.98084 6.34020 6.89053 -0.011711 0.002525 -0.034366 8.45736 3.26513 9.22992 1.290106 0.407227 1.338719 8.13411 5.48086 9.09033 2.081211 1.661514 -8.225040 5.61043 4.94535 9.42906 1.091188 -1.318657 0.633301 5.13638 6.32039 9.41508 -0.188780 1.221737 0.545816 7.99151 5.27480 9.91383 1.696789 4.445757 5.551884 4.84294 5.45310 9.13244 -1.824489 1.119676 -1.766239 8.86966 3.56494 10.63212 2.361081 -7.393094 -2.447122 6.33614 4.65705 10.66259 -2.546151 -4.803157 4.555238 7.75771 4.33739 11.13477 -3.708013 5.059779 -0.645002 ----------------------------------------------------------------------------------- total drift: 0.002072 -0.003938 0.003415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -448.5139353524 eV energy without entropy= -448.5155081004 energy(sigma->0) = -448.51445960 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.203 7.797 2 0.377 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.205 7.798 6 0.377 0.217 7.205 7.799 7 0.377 0.217 7.205 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.204 7.797 11 0.377 0.217 7.203 7.797 12 0.377 0.217 7.204 7.798 13 0.376 0.217 7.204 7.798 14 0.376 0.217 7.203 7.797 15 0.376 0.217 7.203 7.797 16 0.376 0.217 7.203 7.797 17 0.367 0.277 7.197 7.842 18 0.367 0.277 7.197 7.841 19 0.367 0.276 7.199 7.843 20 0.366 0.276 7.200 7.842 21 0.367 0.277 7.199 7.842 22 0.367 0.276 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.367 0.277 7.198 7.841 25 0.366 0.276 7.200 7.842 26 0.366 0.276 7.199 7.841 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.199 7.841 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.198 7.842 31 0.367 0.276 7.198 7.841 32 0.367 0.277 7.199 7.843 33 0.365 0.272 7.197 7.833 34 0.364 0.271 7.201 7.836 35 0.365 0.273 7.195 7.833 36 0.365 0.273 7.197 7.835 37 0.365 0.273 7.197 7.835 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.834 40 0.365 0.273 7.197 7.835 41 0.365 0.272 7.199 7.836 42 0.366 0.272 7.198 7.835 43 0.365 0.272 7.197 7.834 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.275 7.188 7.829 48 0.366 0.273 7.199 7.837 49 0.370 0.213 7.216 7.799 50 0.375 0.214 7.203 7.792 51 0.364 0.205 7.220 7.789 52 0.373 0.218 7.198 7.790 53 0.358 0.223 7.195 7.775 54 0.375 0.214 7.206 7.796 55 0.373 0.211 7.212 7.796 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.201 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.203 7.792 60 0.373 0.220 7.197 7.790 61 0.376 0.215 7.201 7.792 62 0.380 0.217 7.215 7.812 63 0.375 0.214 7.205 7.793 64 0.376 0.216 7.201 7.792 65 0.680 0.152 0.058 0.890 66 1.283 0.914 0.472 2.669 67 1.209 0.885 0.422 2.516 68 1.203 0.674 0.378 2.254 69 0.144 0.680 0.000 0.823 70 0.149 0.642 0.000 0.791 71 0.155 0.630 0.000 0.785 72 0.155 0.629 0.000 0.784 73 0.508 0.675 0.130 1.313 -------------------------------------------------- tot 29.19 21.57 462.33 513.09 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.001 -0.001 2 -0.000 -0.000 -0.001 -0.001 3 -0.000 -0.000 -0.001 -0.001 4 -0.000 -0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 -0.000 -0.001 -0.001 7 -0.000 -0.000 -0.001 -0.001 8 -0.000 0.000 -0.001 -0.001 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 -0.001 -0.001 14 -0.000 -0.000 -0.001 -0.001 15 -0.000 -0.000 -0.001 -0.001 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.001 -0.001 19 -0.000 0.000 -0.001 -0.001 20 -0.000 0.000 -0.001 -0.001 21 -0.000 -0.000 -0.001 -0.001 22 0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.001 -0.001 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.002 -0.002 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 -0.001 -0.001 30 -0.000 0.000 -0.001 -0.001 31 -0.000 0.000 -0.001 -0.001 32 -0.000 0.000 -0.002 -0.002 33 -0.000 -0.000 -0.001 -0.001 34 -0.000 0.000 -0.000 -0.000 35 -0.000 -0.000 -0.001 -0.001 36 0.000 0.000 -0.001 -0.001 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.001 -0.001 39 -0.000 -0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.001 -0.001 42 -0.000 -0.000 -0.001 -0.001 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 -0.001 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.001 -0.001 49 0.000 0.000 -0.001 -0.001 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 0.000 0.000 52 0.000 0.000 -0.001 -0.001 53 0.000 -0.000 0.001 0.001 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 -0.001 -0.001 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 -0.000 0.001 0.001 61 -0.000 0.000 -0.000 -0.000 62 0.000 -0.000 0.002 0.002 63 -0.000 0.000 -0.000 -0.000 64 0.000 -0.000 -0.001 -0.001 65 -0.001 -0.000 -0.000 -0.001 66 -0.000 0.003 0.003 0.006 67 -0.000 0.000 0.000 0.001 68 -0.000 0.000 0.000 0.000 69 0.000 0.004 -0.000 0.004 70 0.000 0.000 -0.000 0.000 71 -0.000 0.000 -0.000 0.000 72 0.000 0.005 -0.000 0.005 73 0.000 -0.001 -0.000 -0.001 -------------------------------------------------- tot -0.00 0.01 -0.02 -0.01 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): 6575.440 User time (sec): 5353.948 System time (sec): 1221.492 Elapsed time (sec): 6577.578 Maximum memory used (kb): 217120. Average memory used (kb): N/A Minor page faults: 241727 Major page faults: 0 Voluntary context switches: 3528