vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.17 22:15:17 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- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.410 0.912 0.002- 11 2.77 4 2.77 15 2.77 8 2.77 1 2.77 3 2.77 23 2.79 21 2.79 19 2.79 3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.79 25 2.79 26 2.79 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 2.78 32 2.79 26 2.79 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 2.79 24 2.79 20 2.79 6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.79 24 2.79 32 2.79 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.79 25 2.79 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 2.79 24 2.79 22 2.79 9 0.910 0.912 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.79 20 2.79 28 2.79 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 2.79 21 2.79 17 2.79 12 0.160 0.662 0.002- 14 2.77 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 26 2.79 28 2.79 27 2.79 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79 31 2.79 14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79 27 2.79 15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79 21 2.79 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79 27 2.79 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.79 1 2.79 11 2.79 18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.79 7 2.79 1 2.79 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.993 0.495 0.080- 36 2.76 34 2.77 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.79 10 2.79 5 2.79 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 22 2.77 30 2.77 11 2.79 15 2.79 2 2.79 22 0.243 0.245 0.080- 35 2.76 39 2.76 31 2.77 24 2.77 33 2.77 20 2.77 27 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.79 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 2.78 2 2.79 8 2.79 24 0.993 0.245 0.080- 46 2.76 44 2.76 35 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.79 8 2.79 6 2.79 25 0.493 0.496 0.080- 41 2.76 42 2.76 26 2.77 27 2.77 43 2.77 19 2.77 31 2.77 18 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77 43 2.77 12 2.79 3 2.79 4 2.79 27 0.243 0.495 0.080- 34 2.76 28 2.77 43 2.77 20 2.77 26 2.77 25 2.77 33 2.77 22 2.77 31 2.77 16 2.79 12 2.79 14 2.79 28 0.993 0.745 0.080- 40 2.76 27 2.77 47 2.77 20 2.77 26 2.77 32 2.77 34 2.77 17 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.77 13 2.79 6 2.79 7 2.79 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 9 2.79 11 2.79 13 2.79 31 0.493 0.245 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.79 32 0.993 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.78 47 2.78 9 2.79 4 2.79 6 2.79 33 0.327 0.328 0.158- 31 2.77 43 2.77 34 2.77 22 2.77 27 2.77 35 2.77 42 2.77 37 2.77 39 2.78 51 2.79 49 2.80 50 2.80 34 0.077 0.578 0.158- 27 2.76 47 2.76 20 2.77 43 2.77 33 2.77 35 2.77 28 2.77 40 2.78 36 2.78 55 2.80 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 46 2.78 44 2.78 51 2.78 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 34 2.78 40 2.78 55 2.78 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 56 2.81 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 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 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 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 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77 45 2.78 62 2.80 64 2.80 60 2.83 42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.80 60 2.82 52 2.82 43 0.327 0.578 0.158- 47 2.76 34 2.77 27 2.77 33 2.77 45 2.77 25 2.77 41 2.77 42 2.77 26 2.77 62 2.80 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 42 2.77 46 2.77 41 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.077 0.078 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78 47 2.78 57 2.80 59 2.80 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 32 2.78 48 2.78 54 2.80 63 2.80 53 2.80 48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.80 53 2.80 33 2.80 51 2.80 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 51 2.77 52 2.77 57 2.78 49 2.78 39 2.80 37 2.80 33 2.80 51 0.160 0.408 0.237- 57 2.76 58 2.77 50 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 49 2.75 54 2.75 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.661 0.238- 68 2.55 54 2.78 63 2.78 55 2.79 62 2.79 51 2.80 49 2.80 47 2.80 34 2.80 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 47 2.80 40 2.80 48 2.80 55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 53 2.79 40 2.79 34 2.80 51 2.80 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80 37 2.81 57 0.161 0.160 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 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 63 2.77 60 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.661 0.410 0.238- 65 2.73 49 2.75 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.82 42 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.20 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.79 47 2.80 45 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.593 0.342 0.320- 71 1.35 66 2.26 60 2.73 66 0.450 0.571 0.307- 69 1.11 62 2.20 65 2.26 67 0.252 0.509 0.325- 70 1.06 68 1.52 72 1.57 68 0.130 0.657 0.324- 70 0.96 67 1.52 53 2.55 69 0.441 0.564 0.345- 66 1.11 70 0.149 0.568 0.313- 68 0.96 67 1.06 71 0.625 0.352 0.364- 65 1.35 72 0.323 0.475 0.374- 67 1.57 73 0.462 0.464 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) 0.659886690 0.662138750 0.001739070 0.409890090 0.912160340 0.001718230 0.409946840 0.662116550 0.001773570 0.159916840 0.912181380 0.001758600 0.909886580 0.412094020 0.001754520 0.909892710 0.162142930 0.001724250 0.659962020 0.412113400 0.001728580 0.159879230 0.162098440 0.001710730 0.909880350 0.912174290 0.001775970 0.909864590 0.662137660 0.001758400 0.659863600 0.912131910 0.001761080 0.159913080 0.662119360 0.001741530 0.659944480 0.162112110 0.001731600 0.409950540 0.412100150 0.001781320 0.409918740 0.162109170 0.001764820 0.159905890 0.412091380 0.001763120 0.743255650 0.745393940 0.080250700 0.743259220 0.495399350 0.080261160 0.493184960 0.745521940 0.080264320 0.993436070 0.495445370 0.080298280 0.493223320 0.995370350 0.080269880 0.243278390 0.245481550 0.080285410 0.243334050 0.995390310 0.080213110 0.993407810 0.245459210 0.080270020 0.493007000 0.495561080 0.080324060 0.243210430 0.745237810 0.080331860 0.243148150 0.495491620 0.080413360 0.993497430 0.745119030 0.080341740 0.743253660 0.245421620 0.080242070 0.743272160 0.995337880 0.080265110 0.493042390 0.245478330 0.080297800 0.993457640 0.995048640 0.080338540 0.326914580 0.328352420 0.158166850 0.077094950 0.577962910 0.158092550 0.077039840 0.328243580 0.157886960 0.826880340 0.577729030 0.157644480 0.577055160 0.078300750 0.157731140 0.576866970 0.827892850 0.157746030 0.326799420 0.078014000 0.157688060 0.826731270 0.828242130 0.157675480 0.577018610 0.577592590 0.157802430 0.576934800 0.328258200 0.157764120 0.326558600 0.578240390 0.158268230 0.826823470 0.327909830 0.157795230 0.326764840 0.828117360 0.157710770 0.076539590 0.078161030 0.157626260 0.077344280 0.827179730 0.158247850 0.826779280 0.078395390 0.157692970 0.413068390 0.408970910 0.237305520 0.411212180 0.159259450 0.236839830 0.160361470 0.408491460 0.236891900 0.660780330 0.160337630 0.237445510 0.159825890 0.661043500 0.237571010 0.909134460 0.911878520 0.236804660 0.908066060 0.661360320 0.236419640 0.660098080 0.910653910 0.236957290 0.160650430 0.159725810 0.236859400 0.909953330 0.410285040 0.236909360 0.910726590 0.160433910 0.237042460 0.661024280 0.410002280 0.237904130 0.410772470 0.910192040 0.236995540 0.411892170 0.661097890 0.237077570 0.160909690 0.911337520 0.236920070 0.660441490 0.660479080 0.237067400 0.593241890 0.341870340 0.320336120 0.450409400 0.571302440 0.306563000 0.252215200 0.509008340 0.325260400 0.129729200 0.656833890 0.324390260 0.441475390 0.564232030 0.344565610 0.148587440 0.567833040 0.312723930 0.625434340 0.352277520 0.364345240 0.323379480 0.474806550 0.373793640 0.461857900 0.463833960 0.382599670 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) 0.65988669 0.66213875 0.00173907 0.40989009 0.91216034 0.00171823 0.40994684 0.66211655 0.00177357 0.15991684 0.91218138 0.00175860 0.90988658 0.41209402 0.00175452 0.90989271 0.16214293 0.00172425 0.65996202 0.41211340 0.00172858 0.15987923 0.16209844 0.00171073 0.90988035 0.91217429 0.00177597 0.90986459 0.66213766 0.00175840 0.65986360 0.91213191 0.00176108 0.15991308 0.66211936 0.00174153 0.65994448 0.16211211 0.00173160 0.40995054 0.41210015 0.00178132 0.40991874 0.16210917 0.00176482 0.15990589 0.41209138 0.00176312 0.74325565 0.74539394 0.08025070 0.74325922 0.49539935 0.08026116 0.49318496 0.74552194 0.08026432 0.99343607 0.49544537 0.08029828 0.49322332 0.99537035 0.08026988 0.24327839 0.24548155 0.08028541 0.24333405 0.99539031 0.08021311 0.99340781 0.24545921 0.08027002 0.49300700 0.49556108 0.08032406 0.24321043 0.74523781 0.08033186 0.24314815 0.49549162 0.08041336 0.99349743 0.74511903 0.08034174 0.74325366 0.24542162 0.08024207 0.74327216 0.99533788 0.08026511 0.49304239 0.24547833 0.08029780 0.99345764 0.99504864 0.08033854 0.32691458 0.32835242 0.15816685 0.07709495 0.57796291 0.15809255 0.07703984 0.32824358 0.15788696 0.82688034 0.57772903 0.15764448 0.57705516 0.07830075 0.15773114 0.57686697 0.82789285 0.15774603 0.32679942 0.07801400 0.15768806 0.82673127 0.82824213 0.15767548 0.57701861 0.57759259 0.15780243 0.57693480 0.32825820 0.15776412 0.32655860 0.57824039 0.15826823 0.82682347 0.32790983 0.15779523 0.32676484 0.82811736 0.15771077 0.07653959 0.07816103 0.15762626 0.07734428 0.82717973 0.15824785 0.82677928 0.07839539 0.15769297 0.41306839 0.40897091 0.23730552 0.41121218 0.15925945 0.23683983 0.16036147 0.40849146 0.23689190 0.66078033 0.16033763 0.23744551 0.15982589 0.66104350 0.23757101 0.90913446 0.91187852 0.23680466 0.90806606 0.66136032 0.23641964 0.66009808 0.91065391 0.23695729 0.16065043 0.15972581 0.23685940 0.90995333 0.41028504 0.23690936 0.91072659 0.16043391 0.23704246 0.66102428 0.41000228 0.23790413 0.41077247 0.91019204 0.23699554 0.41189217 0.66109789 0.23707757 0.16090969 0.91133752 0.23692007 0.66044149 0.66047908 0.23706740 0.59324189 0.34187034 0.32033612 0.45040940 0.57130244 0.30656300 0.25221520 0.50900834 0.32526040 0.12972920 0.65683389 0.32439026 0.44147539 0.56423203 0.34456561 0.14858744 0.56783304 0.31272393 0.62543434 0.35227752 0.36434524 0.32337948 0.47480655 0.37379364 0.46185790 0.46383396 0.38259967 position of ions in cartesian coordinates (Angst): 10.98662926 6.35754917 0.05052418 9.60092419 8.75814052 0.04991873 8.21544839 6.35733602 0.05152649 6.82961271 8.75834253 0.05109157 12.37224253 3.95673565 0.05097304 10.98671938 1.55682121 0.05009362 9.60146167 3.95692172 0.05021942 2.67114926 1.55639404 0.04970083 15.14434290 8.75827446 0.05159621 13.75810288 6.35753871 0.05108576 12.37219758 8.75786754 0.05116362 5.44336499 6.35736300 0.05059565 8.21539782 1.55652529 0.05030716 6.82953626 3.95679450 0.05175164 5.44337146 1.55649706 0.05127228 4.05726793 3.95671030 0.05122289 12.37245337 7.15692689 2.33147644 10.98666070 4.75659479 2.33178033 9.60065451 7.15815589 2.33187214 13.76060121 4.75703665 2.33285876 10.98610171 9.55708444 2.33203367 4.05801731 2.35699999 2.33248485 8.21571533 9.55727608 2.33038436 12.37450238 2.35678549 2.33203774 8.21303623 4.75814764 2.33360773 6.82763716 7.15542780 2.33383434 5.44249141 4.75748072 2.33620211 15.14533469 7.15428733 2.33412138 9.60086028 2.35642457 2.33122572 13.75818788 9.55677268 2.33189509 6.82710764 2.35696907 2.33284481 16.53036558 9.55399553 2.33402841 5.44467372 3.15268764 4.59512858 4.05865178 5.54933180 4.59296998 2.67373443 3.15164261 4.58699710 12.37014997 5.54708619 4.57995247 6.83180833 0.75180748 4.58247015 10.98504742 7.94904316 4.58290274 4.05565870 0.74905424 4.58121857 13.75720383 7.95239679 4.58085309 9.59920193 5.54577616 4.58454130 8.21610027 3.15178299 4.58342830 6.82596820 5.55199603 4.59807391 10.98465948 3.14843810 4.58433212 8.21343499 7.95119880 4.58187835 1.28186836 0.75046596 4.57942313 5.44293680 7.94219611 4.59748182 9.60099899 0.75271617 4.58136122 6.84675677 3.92674899 6.89429787 5.44191443 1.52913537 6.88076845 4.04236293 3.92214554 6.88228121 8.21482807 1.53948756 6.89836491 5.43643435 6.34703309 6.90201099 15.13443371 8.75543461 6.87974668 13.73385361 6.35007505 6.86856092 12.36660402 8.74367647 6.88418095 2.66654692 1.53361315 6.88133701 12.36295459 3.93936666 6.88278846 10.98649066 1.54041199 6.88665534 9.60153595 3.93665173 6.91168893 9.59979588 8.73924181 6.88529220 8.23136917 6.34755532 6.88767537 6.83594245 8.75024018 6.88309962 10.98357997 6.34161379 6.88737991 8.47235353 3.28248044 9.30653711 8.16062931 5.48538105 8.90639475 5.61794612 4.88726200 9.44959933 5.07941963 6.30661437 9.42431966 8.02238439 5.41749426 10.01046225 4.79512736 5.45206948 9.08538463 8.88695963 3.38240536 10.58510822 6.21734141 4.55887227 10.85960704 7.69181164 4.45351855 11.11544345 -------------------------------------------------------------------------------------------------------- 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 4600 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4230301E+04 (-0.2538740E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14321.123665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438401 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406101.90703858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29296821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00187263 eigenvalues EBANDS = 2481.91452122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.30081412 eV energy without entropy = 4230.29894150 energy(sigma->0) = 4230.30018991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331641E+04 (-0.3924815E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14321.123665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438401 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406101.90703858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29296821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00083219 eigenvalues EBANDS = -1849.72402462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34043654 eV energy without entropy = -101.33960435 energy(sigma->0) = -101.34015914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3232422E+03 (-0.3022067E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14321.123665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438401 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406101.90703858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29296821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00583319 eigenvalues EBANDS = -2172.97290185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.58264839 eV energy without entropy = -424.58848158 energy(sigma->0) = -424.58459278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8630048E+01 (-0.8517634E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14321.123665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012046 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438401 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406101.90703858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29296821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00882630 eigenvalues EBANDS = -2181.60594328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21269671 eV energy without entropy = -433.22152301 energy(sigma->0) = -433.21563881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.2996217E+00 (-0.2986939E+00) number of electron 674.0000010 magnetization 69.8099548 augmentation part 188.5107211 magnetization 54.3495634 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14321.123665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E+02 rms(broyden)= 0.10037E+02 rms(prec ) = 0.10108E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438401 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406101.90703858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29296821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00888162 eigenvalues EBANDS = -2181.90562031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51231842 eV energy without entropy = -433.52120004 energy(sigma->0) = -433.51527896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9664 total energy-change (2. order) : 0.5323617E+02 (-0.1107142E+02) number of electron 674.0000011 magnetization 67.0303881 augmentation part 199.1772654 magnetization 49.5855018 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.575940 electrons x Angstroem Tr[quadrupol] -14310.234594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009704 eV added-field ion interaction 1.232469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72208E+01 rms(broyden)= 0.72201E+01 rms(prec ) = 0.76895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87510280 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405320.93902628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.26183300 PAW double counting = 52118.45930107 -50410.10408857 entropy T*S EENTRO = 0.02131233 eigenvalues EBANDS = -2827.33276620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.27614893 eV energy without entropy = -380.29746125 energy(sigma->0) = -380.28325304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.4001726E+03 (-0.4248756E+02) number of electron 674.0000009 magnetization 65.4723953 augmentation part 182.0106125 magnetization 48.3044999 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.303191 electrons x Angstroem Tr[quadrupol] -14328.557425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.162330 eV added-field ion interaction -107.520510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15154E+02 rms(broyden)= 0.15153E+02 rms(prec ) = 0.19959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6082 1.0703 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.96949721 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -406109.07947161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61167556 PAW double counting = 56189.87838898 -54515.90716370 entropy T*S EENTRO = 0.00484839 eigenvalues EBANDS = -2282.40866898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -780.44871122 eV energy without entropy = -780.45355961 energy(sigma->0) = -780.45032735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.2881501E+03 (-0.1028802E+02) number of electron 674.0000011 magnetization 62.6162260 augmentation part 195.9211031 magnetization 50.6476067 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.872136 electrons x Angstroem Tr[quadrupol] -14325.272611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102538 eV added-field ion interaction 48.692425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89705E+01 rms(broyden)= 0.89701E+01 rms(prec ) = 0.10124E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6447 1.4336 0.3408 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.24222529 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405852.03197355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.86266195 PAW double counting = 58236.67368703 -56587.03139129 entropy T*S EENTRO = -0.00197836 eigenvalues EBANDS = -2384.49403102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.29861701 eV energy without entropy = -492.29663865 energy(sigma->0) = -492.29795756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) : 0.7317999E+02 (-0.7147202E+01) number of electron 674.0000010 magnetization 60.2935686 augmentation part 200.4890375 magnetization 50.0506099 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.538523 electrons x Angstroem Tr[quadrupol] -14304.185855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008484 eV added-field ion interaction -10.792932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58362E+01 rms(broyden)= 0.58361E+01 rms(prec ) = 0.78328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 1.7014 0.6431 0.3598 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.85092105 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405192.17622892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.20487930 PAW double counting = 61028.04905810 -59408.21576765 entropy T*S EENTRO = -0.01312097 eigenvalues EBANDS = -2887.30055384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.11862999 eV energy without entropy = -419.10550902 energy(sigma->0) = -419.11425634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.4970698E+02 (-0.3132843E+01) number of electron 674.0000011 magnetization 58.1643571 augmentation part 199.8564120 magnetization 41.9268746 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.267896 electrons x Angstroem Tr[quadrupol] -14328.306209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047030 eV added-field ion interaction -32.976720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22614E+01 rms(broyden)= 0.22610E+01 rms(prec ) = 0.26905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 1.9580 0.6130 0.6130 0.3375 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.62858792 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405785.80495911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03260551 PAW double counting = 61257.39295253 -59631.47542891 entropy T*S EENTRO = -0.04219023 eigenvalues EBANDS = -2230.62540516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.41165453 eV energy without entropy = -369.36946430 energy(sigma->0) = -369.39759112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.1671974E+01 (-0.1084380E+01) number of electron 674.0000011 magnetization 56.5736713 augmentation part 201.2128072 magnetization 39.9116228 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.135436 electrons x Angstroem Tr[quadrupol] -14325.562784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction 4.330738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25212E+01 rms(broyden)= 0.25207E+01 rms(prec ) = 0.31068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 2.1519 0.6645 0.5118 0.5118 0.3109 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98253863 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405675.91813634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.59736611 PAW double counting = 61928.12653511 -60307.64731467 entropy T*S EENTRO = 0.00795689 eigenvalues EBANDS = -2373.71475761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.08362894 eV energy without entropy = -371.09158583 energy(sigma->0) = -371.08628124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.5224442E+00 (-0.3292815E+00) number of electron 674.0000011 magnetization 55.3666841 augmentation part 201.0168265 magnetization 39.2838980 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.344482 electrons x Angstroem Tr[quadrupol] -14322.280259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003472 eV added-field ion interaction 13.070869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15780E+01 rms(broyden)= 0.15780E+01 rms(prec ) = 0.17318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 2.1501 0.5932 0.5932 0.6313 0.1242 0.4002 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.71973463 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405619.83261934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86280252 PAW double counting = 62360.10632732 -60743.49535109 entropy T*S EENTRO = -0.00591107 eigenvalues EBANDS = -2432.39835058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.56118470 eV energy without entropy = -370.55527362 energy(sigma->0) = -370.55921434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) :-0.1701120E+01 (-0.1210510E+00) number of electron 674.0000011 magnetization 54.0417714 augmentation part 200.9114074 magnetization 38.1885667 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.468605 electrons x Angstroem Tr[quadrupol] -14320.393138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006424 eV added-field ion interaction 17.780549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12499E+01 rms(broyden)= 0.12498E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 2.0794 0.7413 0.7413 0.5413 0.5413 0.1242 0.3039 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.42646218 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405590.60501984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.37435455 PAW double counting = 62352.31702575 -60735.11425918 entropy T*S EENTRO = -0.00678533 eigenvalues EBANDS = -2467.13626537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.26230431 eV energy without entropy = -372.25551898 energy(sigma->0) = -372.26004253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) :-0.3300837E+01 (-0.8386749E-01) number of electron 674.0000011 magnetization 51.4998334 augmentation part 200.8174245 magnetization 35.3685280 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.572967 electrons x Angstroem Tr[quadrupol] -14318.674967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009604 eV added-field ion interaction 13.192779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96644E+00 rms(broyden)= 0.96642E+00 rms(prec ) = 0.99815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7035 2.0205 1.0579 1.0579 0.4991 0.4991 0.5560 0.3120 0.1242 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.83551220 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405564.75117635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06438880 PAW double counting = 62175.53624643 -60555.93591434 entropy T*S EENTRO = -0.00381878 eigenvalues EBANDS = -2491.79056222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56314134 eV energy without entropy = -375.55932256 energy(sigma->0) = -375.56186842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11219 total energy-change (2. order) :-0.6966799E+01 (-0.1581406E+00) number of electron 674.0000011 magnetization 47.8599767 augmentation part 200.6510541 magnetization 32.4185946 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.693523 electrons x Angstroem Tr[quadrupol] -14317.758304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014071 eV added-field ion interaction 38.730064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10092E+01 rms(broyden)= 0.10092E+01 rms(prec ) = 0.10632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 1.9091 1.4818 1.1950 0.7565 0.5283 0.5283 0.1242 0.3162 0.2714 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.36833023 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405536.38121764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43936193 PAW double counting = 62111.85378657 -60490.74625913 entropy T*S EENTRO = -0.00199959 eigenvalues EBANDS = -2549.54412552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.52994023 eV energy without entropy = -382.52794064 energy(sigma->0) = -382.52927370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.5627408E+01 (-0.1725471E+00) number of electron 674.0000011 magnetization 46.3866678 augmentation part 200.4484195 magnetization 31.6858649 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.853529 electrons x Angstroem Tr[quadrupol] -14316.661389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021313 eV added-field ion interaction 57.852101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82229E+00 rms(broyden)= 0.82226E+00 rms(prec ) = 0.89748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 1.8437 1.8437 0.9306 0.9306 0.5488 0.5488 0.4597 0.1242 0.3150 0.2597 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.48312528 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405515.30333694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.85586709 PAW double counting = 62183.20079517 -60561.96060811 entropy T*S EENTRO = 0.00010734 eigenvalues EBANDS = -2591.91548067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.15734791 eV energy without entropy = -388.15745525 energy(sigma->0) = -388.15738369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2001572E+01 (-0.4451122E-01) number of electron 674.0000011 magnetization 44.5237000 augmentation part 200.3889032 magnetization 30.2995478 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.872187 electrons x Angstroem Tr[quadrupol] -14317.120791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022255 eV added-field ion interaction 64.321360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70141E+00 rms(broyden)= 0.70140E+00 rms(prec ) = 0.74663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 1.9131 1.9131 1.0408 1.0408 0.5426 0.5426 0.5630 0.1242 0.3421 0.2953 0.2435 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.95144252 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405519.71147109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.53505289 PAW double counting = 62148.71055600 -60527.09684493 entropy T*S EENTRO = -0.00812409 eigenvalues EBANDS = -2595.02171416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.15891994 eV energy without entropy = -390.15079585 energy(sigma->0) = -390.15621191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) :-0.2554027E+01 (-0.5328278E-01) number of electron 674.0000011 magnetization 41.2109620 augmentation part 200.3427833 magnetization 27.6294243 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.890124 electrons x Angstroem Tr[quadrupol] -14317.402998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023180 eV added-field ion interaction 62.988318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58275E+00 rms(broyden)= 0.58274E+00 rms(prec ) = 0.59507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 2.1480 2.1480 1.0908 1.0908 0.5377 0.5377 0.6322 0.6322 0.1242 0.3091 0.2766 0.2024 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.61747563 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405528.97165222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.76902696 PAW double counting = 62092.55944584 -60470.52863686 entropy T*S EENTRO = -0.01369251 eigenvalues EBANDS = -2585.62709692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.71294716 eV energy without entropy = -392.69925465 energy(sigma->0) = -392.70838299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.3965074E+01 (-0.1060502E+00) number of electron 674.0000011 magnetization 35.5203204 augmentation part 200.3239047 magnetization 23.2432694 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.858282 electrons x Angstroem Tr[quadrupol] -14317.626318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021551 eV added-field ion interaction 60.735109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56373E+00 rms(broyden)= 0.56372E+00 rms(prec ) = 0.57540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8295 2.5541 2.5541 1.2424 1.2424 0.7889 0.6946 0.5379 0.5379 0.1242 0.3381 0.3175 0.2691 0.2026 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.36589534 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405534.10721042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.97997853 PAW double counting = 62007.32460922 -60384.83830499 entropy T*S EENTRO = -0.02023005 eigenvalues EBANDS = -2579.86494150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67802094 eV energy without entropy = -396.65779089 energy(sigma->0) = -396.67127759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12851 total energy-change (2. order) :-0.4895895E+01 (-0.2108872E+00) number of electron 674.0000011 magnetization 29.7053281 augmentation part 200.2753985 magnetization 19.2526027 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.761916 electrons x Angstroem Tr[quadrupol] -14316.723042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016983 eV added-field ion interaction 33.456380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58733E+00 rms(broyden)= 0.58731E+00 rms(prec ) = 0.64457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 4.3159 2.2178 1.3904 1.3904 0.7183 0.7183 0.5415 0.5415 0.5206 0.1242 0.3161 0.3045 0.2638 0.2019 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.09173440 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405539.90098376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.54601676 PAW double counting = 61918.71175359 -60295.90475866 entropy T*S EENTRO = -0.01609843 eigenvalues EBANDS = -2548.58376320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.57391637 eV energy without entropy = -401.55781794 energy(sigma->0) = -401.56855023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12921 total energy-change (2. order) :-0.4264356E+01 (-0.1938259E+00) number of electron 674.0000011 magnetization 25.3537059 augmentation part 200.0732440 magnetization 16.9498533 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.587951 electrons x Angstroem Tr[quadrupol] -14318.072298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010113 eV added-field ion interaction 22.308960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62206E+00 rms(broyden)= 0.62204E+00 rms(prec ) = 0.71485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 5.4697 2.2154 1.4606 1.4606 0.7242 0.7242 0.5416 0.5416 0.5642 0.1242 0.3753 0.3151 0.2708 0.2423 0.2038 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.95118443 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405570.13190984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50192854 PAW double counting = 61819.99082924 -60196.51917639 entropy T*S EENTRO = -0.02092663 eigenvalues EBANDS = -2509.09238450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.83827223 eV energy without entropy = -405.81734559 energy(sigma->0) = -405.83129668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.2447334E+01 (-0.1024007E+00) number of electron 674.0000011 magnetization 23.5126416 augmentation part 199.9059048 magnetization 17.0330971 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.416457 electrons x Angstroem Tr[quadrupol] -14320.165057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005074 eV added-field ion interaction 15.801860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55759E+00 rms(broyden)= 0.55757E+00 rms(prec ) = 0.61091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 5.6989 2.2435 1.4770 1.4770 0.7075 0.7075 0.5410 0.5410 0.5181 0.4284 0.1242 0.3154 0.2707 0.2515 0.2031 0.2031 0.1468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.44912343 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405607.91740457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61593374 PAW double counting = 61740.22376368 -60116.26619456 entropy T*S EENTRO = -0.02740813 eigenvalues EBANDS = -2465.84560255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.28560603 eV energy without entropy = -408.25819790 energy(sigma->0) = -408.27646999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.1064441E+01 (-0.1897925E-01) number of electron 674.0000011 magnetization 23.2994092 augmentation part 199.8637475 magnetization 17.6909270 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.327043 electrons x Angstroem Tr[quadrupol] -14321.053574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003129 eV added-field ion interaction 11.433395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52839E+00 rms(broyden)= 0.52839E+00 rms(prec ) = 0.56795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 5.6053 2.2215 1.4645 1.4645 0.7258 0.7258 0.5407 0.5407 0.5545 0.2663 0.4284 0.1242 0.3159 0.2784 0.2613 0.2072 0.2018 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08260385 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405621.97234330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70250483 PAW double counting = 61696.74947510 -60072.61974466 entropy T*S EENTRO = -0.02772473 eigenvalues EBANDS = -2447.74700105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35004702 eV energy without entropy = -409.32232229 energy(sigma->0) = -409.34080544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.2040377E+00 (-0.1994546E-02) number of electron 674.0000011 magnetization 24.2531717 augmentation part 199.8622462 magnetization 18.7557626 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.316865 electrons x Angstroem Tr[quadrupol] -14321.144751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002937 eV added-field ion interaction 11.077585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52793E+00 rms(broyden)= 0.52793E+00 rms(prec ) = 0.56771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 5.5465 2.2112 1.4530 1.4530 0.7495 0.7283 0.7283 0.5399 0.5399 0.5292 0.5042 0.1242 0.3181 0.2911 0.2647 0.2035 0.2161 0.2099 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72698570 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405623.16137204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50854656 PAW double counting = 61691.86702042 -60067.73122874 entropy T*S EENTRO = -0.02755139 eigenvalues EBANDS = -2446.21866817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55408473 eV energy without entropy = -409.52653333 energy(sigma->0) = -409.54490093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.2290343E+00 (-0.1788963E-02) number of electron 674.0000011 magnetization 27.7295189 augmentation part 199.8718901 magnetization 21.6593162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.347889 electrons x Angstroem Tr[quadrupol] -14320.744160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003541 eV added-field ion interaction 12.162158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50962E+00 rms(broyden)= 0.50962E+00 rms(prec ) = 0.55271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 5.6954 2.6500 2.1689 1.4446 1.4446 0.7643 0.7643 0.6900 0.6900 0.5385 0.5385 0.1242 0.3629 0.3629 0.3125 0.2659 0.2527 0.2069 0.2029 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.81095530 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405618.96582870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73807667 PAW double counting = 61710.64561809 -60086.51543858 entropy T*S EENTRO = -0.02776205 eigenvalues EBANDS = -2451.49285411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32505046 eV energy without entropy = -409.29728842 energy(sigma->0) = -409.31579645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13906 total energy-change (2. order) : 0.6146043E+00 (-0.1701468E-01) number of electron 674.0000011 magnetization 30.1275097 augmentation part 199.9022594 magnetization 22.0230167 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.418831 electrons x Angstroem Tr[quadrupol] -14319.890993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005132 eV added-field ion interaction 14.642305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48276E+00 rms(broyden)= 0.48275E+00 rms(prec ) = 0.51210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 5.9086 3.8122 2.1697 1.4691 1.4691 0.8031 0.8031 0.6884 0.6884 0.5391 0.5391 0.3979 0.3979 0.1242 0.3156 0.3052 0.2693 0.2467 0.2028 0.2073 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.28951045 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405611.03476347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49290211 PAW double counting = 61771.97619590 -60148.01869845 entropy T*S EENTRO = -0.01533051 eigenvalues EBANDS = -2461.88244517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71044620 eV energy without entropy = -408.69511569 energy(sigma->0) = -408.70533603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12988 total energy-change (2. order) : 0.2176516E+00 (-0.8513880E-02) number of electron 674.0000011 magnetization 33.1984274 augmentation part 199.9266596 magnetization 24.0639813 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.440164 electrons x Angstroem Tr[quadrupol] -14319.429250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005668 eV added-field ion interaction 15.388085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50970E+00 rms(broyden)= 0.50970E+00 rms(prec ) = 0.52942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 5.8537 5.3622 2.1899 1.4887 1.4887 0.8405 0.8405 0.6736 0.6736 0.5398 0.5398 0.4639 0.4639 0.1242 0.3310 0.3116 0.2695 0.2499 0.2086 0.2023 0.1901 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03475421 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405605.36115895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87394461 PAW double counting = 61801.14805777 -60177.31175767 entropy T*S EENTRO = -0.01103886 eigenvalues EBANDS = -2468.34777863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49279459 eV energy without entropy = -408.48175573 energy(sigma->0) = -408.48911497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12548 total energy-change (2. order) : 0.6042232E+00 (-0.8058836E-02) number of electron 674.0000011 magnetization 28.4102778 augmentation part 199.9450552 magnetization 18.4284538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.476313 electrons x Angstroem Tr[quadrupol] -14318.661698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006637 eV added-field ion interaction 16.651872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59435E+00 rms(broyden)= 0.59434E+00 rms(prec ) = 0.60657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 6.4112 3.3051 2.1775 1.5159 1.5159 0.8340 0.8340 0.5166 0.6773 0.6773 0.5395 0.5395 0.4756 0.4756 0.1242 0.3344 0.3113 0.2689 0.2508 0.2087 0.2015 0.2000 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.29757205 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405595.88381808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66197806 PAW double counting = 61833.68756305 -60209.93272881 entropy T*S EENTRO = -0.01195973 eigenvalues EBANDS = -2479.18936083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88857136 eV energy without entropy = -407.87661163 energy(sigma->0) = -407.88458479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13250 total energy-change (2. order) :-0.1005241E+01 (-0.1840733E-01) number of electron 674.0000011 magnetization 18.7779713 augmentation part 199.9289457 magnetization 10.1548006 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.371920 electrons x Angstroem Tr[quadrupol] -14320.196738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004047 eV added-field ion interaction 13.002299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48882E+00 rms(broyden)= 0.48882E+00 rms(prec ) = 0.50886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 10.4000 2.1564 1.8729 1.8729 1.7047 1.7047 0.9310 0.9310 0.6790 0.6790 0.5394 0.5394 0.5446 0.5446 0.1242 0.3547 0.3111 0.3028 0.2659 0.2482 0.2071 0.2028 0.1683 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.65058957 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405612.93996250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47629723 PAW double counting = 61780.22769996 -60156.46432126 entropy T*S EENTRO = -0.00993898 eigenvalues EBANDS = -2458.31635937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89381242 eV energy without entropy = -408.88387344 energy(sigma->0) = -408.89049943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16124 total energy-change (2. order) :-0.1402459E+01 (-0.1015398E+00) number of electron 674.0000011 magnetization 13.5365738 augmentation part 199.8745510 magnetization 9.1511367 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.003505 electrons x Angstroem Tr[quadrupol] -14324.106007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.034334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58517E+00 rms(broyden)= 0.58514E+00 rms(prec ) = 0.60371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 13.2657 2.0104 2.0104 2.1689 1.7894 1.7894 0.9741 0.9741 0.6476 0.6476 0.5391 0.5391 0.5493 0.5493 0.4087 0.1242 0.3470 0.3157 0.2886 0.2654 0.2458 0.2071 0.2028 0.1684 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61800306 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405659.73306816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98444989 PAW double counting = 61684.63679454 -60061.32303474 entropy T*S EENTRO = -0.02447457 eigenvalues EBANDS = -2397.93712428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29627133 eV energy without entropy = -410.27179676 energy(sigma->0) = -410.28811314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14542 total energy-change (2. order) :-0.1231483E+01 (-0.2254837E-01) number of electron 674.0000011 magnetization 7.5053321 augmentation part 199.8628922 magnetization 5.0930229 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.130318 electrons x Angstroem Tr[quadrupol] -14326.264852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction -5.722389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54598E+00 rms(broyden)= 0.54597E+00 rms(prec ) = 0.55549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 16.2096 2.0053 2.0053 2.1406 1.8291 1.8291 1.0042 1.0042 0.6430 0.6430 0.5383 0.5383 0.5733 0.5733 0.5179 0.3756 0.1242 0.3174 0.2975 0.2674 0.2500 0.2500 0.2070 0.2028 0.1683 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.92945156 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405678.19769553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65566148 PAW double counting = 61641.10203608 -60018.01343571 entropy T*S EENTRO = -0.00302131 eigenvalues EBANDS = -2373.48293335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52775385 eV energy without entropy = -411.52473254 energy(sigma->0) = -411.52674675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13521 total energy-change (2. order) :-0.6769341E+00 (-0.1411028E-01) number of electron 674.0000011 magnetization 6.4963353 augmentation part 199.8792564 magnetization 5.2032485 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.298792 electrons x Angstroem Tr[quadrupol] -14328.283024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002612 eV added-field ion interaction -7.771297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37776E+00 rms(broyden)= 0.37775E+00 rms(prec ) = 0.39278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 16.4137 2.0155 2.0155 2.1318 1.8215 1.8215 1.0033 1.0033 0.6375 0.6375 0.5379 0.5379 0.6087 0.4744 0.4744 0.4395 0.1242 0.3223 0.2964 0.2713 0.2550 0.2550 0.2070 0.2026 0.1949 0.1691 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87842868 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405691.81146635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86828873 PAW double counting = 61603.88934392 -59981.00971696 entropy T*S EENTRO = 0.01478968 eigenvalues EBANDS = -2357.51653854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20468791 eV energy without entropy = -412.21947759 energy(sigma->0) = -412.20961780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.2807585E+00 (-0.1286658E-02) number of electron 674.0000011 magnetization 6.4626584 augmentation part 199.8899130 magnetization 5.3181921 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.312584 electrons x Angstroem Tr[quadrupol] -14328.614452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002859 eV added-field ion interaction -5.332091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32424E+00 rms(broyden)= 0.32424E+00 rms(prec ) = 0.33492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 16.4253 2.0666 2.0666 2.0971 1.8240 1.8240 0.9868 0.9868 0.6635 0.6023 0.6023 0.5380 0.5380 0.5080 0.5080 0.5250 0.1242 0.3487 0.3487 0.3201 0.2965 0.2662 0.2433 0.2231 0.2069 0.2028 0.1683 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31738813 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405691.09012723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54250067 PAW double counting = 61602.00237804 -59979.20617796 entropy T*S EENTRO = 0.01182120 eigenvalues EBANDS = -2360.54541216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48544639 eV energy without entropy = -412.49726758 energy(sigma->0) = -412.48938678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.1436100E+00 (-0.7181435E-03) number of electron 674.0000011 magnetization 5.9100636 augmentation part 199.9102306 magnetization 4.7865527 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.292427 electrons x Angstroem Tr[quadrupol] -14328.486553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002502 eV added-field ion interaction -4.115755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30208E+00 rms(broyden)= 0.30208E+00 rms(prec ) = 0.31188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 18.0880 2.0465 2.0465 2.0920 2.0920 1.7105 1.1595 1.1595 0.9101 0.9101 0.5390 0.5390 0.6085 0.6085 0.6186 0.6186 0.4921 0.1242 0.3644 0.3136 0.3062 0.2662 0.2531 0.2454 0.2070 0.2029 0.1897 0.1683 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53408060 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405684.92063432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35603085 PAW double counting = 61618.41212907 -59995.80641988 entropy T*S EENTRO = 0.01066885 eigenvalues EBANDS = -2367.69709453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62905642 eV energy without entropy = -412.63972527 energy(sigma->0) = -412.63261270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12311 total energy-change (2. order) :-0.3217108E+00 (-0.2952494E-02) number of electron 674.0000011 magnetization 4.3183361 augmentation part 199.9850016 magnetization 3.3103970 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.213440 electrons x Angstroem Tr[quadrupol] -14327.550523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001333 eV added-field ion interaction -10.646003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22999E+00 rms(broyden)= 0.22998E+00 rms(prec ) = 0.23929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 20.1175 2.2702 2.2702 1.8044 1.8044 1.4540 1.4540 1.4405 0.9952 0.9952 0.6394 0.6394 0.5387 0.5387 0.5909 0.5909 0.5122 0.4060 0.1242 0.3455 0.3124 0.3014 0.2647 0.2525 0.2422 0.2070 0.2029 0.1895 0.1683 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00500157 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405659.50908662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80961578 PAW double counting = 61686.23768958 -60064.48705137 entropy T*S EENTRO = 0.00822667 eigenvalues EBANDS = -2385.49734581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95076726 eV energy without entropy = -412.95899393 energy(sigma->0) = -412.95350948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.2130116E+00 (-0.1981601E-02) number of electron 674.0000011 magnetization 3.6205607 augmentation part 200.0402543 magnetization 2.8968676 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.233424 electrons x Angstroem Tr[quadrupol] -14327.509321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001594 eV added-field ion interaction -6.767573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16424E+00 rms(broyden)= 0.16424E+00 rms(prec ) = 0.17766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 21.0202 2.3093 2.3093 1.6600 1.6600 1.6817 1.6817 1.5584 1.0157 1.0157 0.6724 0.6724 0.5387 0.5387 0.5615 0.5615 0.5390 0.5390 0.1242 0.3574 0.3166 0.3083 0.2984 0.2667 0.2481 0.2417 0.2070 0.2029 0.1897 0.1683 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.88317107 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405640.26743772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39985316 PAW double counting = 61703.82500546 -60082.52189138 entropy T*S EENTRO = 0.00489494 eigenvalues EBANDS = -2407.96955728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16377883 eV energy without entropy = -413.16867377 energy(sigma->0) = -413.16541047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.2065484E+00 (-0.8893868E-03) number of electron 674.0000011 magnetization 3.3001514 augmentation part 200.0676362 magnetization 2.7104916 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.198664 electrons x Angstroem Tr[quadrupol] -14327.163098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction -3.981577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14817E+00 rms(broyden)= 0.14817E+00 rms(prec ) = 0.15861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 21.2236 2.4637 2.4637 1.6288 1.6288 1.7116 1.7116 1.6439 1.0265 1.0265 0.6941 0.6941 0.5389 0.5389 0.5495 0.5495 0.6131 0.5568 0.1242 0.3545 0.3412 0.3091 0.3091 0.2667 0.2498 0.2434 0.2029 0.2070 0.2165 0.1896 0.1683 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66960656 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405625.09367270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10246653 PAW double counting = 61697.71562855 -60076.44014761 entropy T*S EENTRO = 0.00302284 eigenvalues EBANDS = -2425.80941433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37032724 eV energy without entropy = -413.37335008 energy(sigma->0) = -413.37133486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.7916815E-01 (-0.6807938E-03) number of electron 674.0000011 magnetization 2.8792755 augmentation part 200.0864805 magnetization 2.3631093 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.127429 electrons x Angstroem Tr[quadrupol] -14326.454271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction -6.355931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14084E+00 rms(broyden)= 0.14083E+00 rms(prec ) = 0.16304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 21.3051 2.8313 2.8313 1.6324 1.6324 1.6386 1.6386 1.6436 1.0282 1.0282 0.7453 0.7453 0.5391 0.5391 0.5804 0.5804 0.5856 0.5856 0.4122 0.1242 0.3770 0.3165 0.3165 0.2951 0.2656 0.2504 0.2415 0.2070 0.2029 0.1896 0.1684 0.1702 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29593204 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405609.14614492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95035897 PAW double counting = 61699.70623002 -60078.47373864 entropy T*S EENTRO = 0.00215875 eigenvalues EBANDS = -2439.26647453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44949539 eV energy without entropy = -413.45165414 energy(sigma->0) = -413.45021498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) :-0.7577163E-01 (-0.1361676E-02) number of electron 674.0000011 magnetization 2.1462793 augmentation part 200.1149272 magnetization 1.7118861 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.062648 electrons x Angstroem Tr[quadrupol] -14325.401653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -2.003237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91092E-01 rms(broyden)= 0.91087E-01 rms(prec ) = 0.99559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 21.7947 3.0929 3.0929 1.9830 1.6620 1.6620 1.5341 1.5341 0.9970 0.9970 0.8953 0.8953 0.5389 0.5389 0.6257 0.6257 0.5942 0.5942 0.5291 0.4067 0.1242 0.3653 0.3131 0.3131 0.2906 0.2660 0.2496 0.2414 0.2070 0.2029 0.1896 0.1716 0.1683 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64898585 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405578.75574643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73502469 PAW double counting = 61715.69403162 -60094.64475154 entropy T*S EENTRO = 0.00022139 eigenvalues EBANDS = -2473.68521553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52526702 eV energy without entropy = -413.52548841 energy(sigma->0) = -413.52534082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.1676527E+00 (-0.1525691E-02) number of electron 674.0000011 magnetization 1.5520218 augmentation part 200.1513747 magnetization 1.2675390 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.020537 electrons x Angstroem Tr[quadrupol] -14323.946995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.472877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64873E-01 rms(broyden)= 0.64861E-01 rms(prec ) = 0.67258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 22.0459 3.3159 3.3159 2.4558 1.6747 1.6747 1.4260 1.4260 1.0138 1.0138 1.0133 1.0133 0.6640 0.6640 0.5389 0.5389 0.5688 0.5688 0.5447 0.4606 0.1242 0.3659 0.3430 0.3088 0.3088 0.2870 0.2659 0.2496 0.2412 0.2070 0.2029 0.1896 0.1716 0.1683 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12520234 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405540.68554373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41991946 PAW double counting = 61721.60552000 -60100.64086153 entropy T*S EENTRO = -0.00141657 eigenvalues EBANDS = -2513.99792259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69291970 eV energy without entropy = -413.69150313 energy(sigma->0) = -413.69244751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.1391297E+00 (-0.1701520E-02) number of electron 674.0000011 magnetization 1.0530687 augmentation part 200.1737543 magnetization 0.8901592 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.121499 electrons x Angstroem Tr[quadrupol] -14322.231577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction 2.072541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57362E-01 rms(broyden)= 0.57352E-01 rms(prec ) = 0.64342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 22.3480 3.6912 3.6912 2.5113 1.6938 1.6938 1.4315 1.4315 1.3177 1.0628 1.0628 0.7819 0.7198 0.7198 0.5389 0.5389 0.5849 0.5849 0.5816 0.5816 0.1242 0.3930 0.3745 0.3150 0.3150 0.3023 0.2792 0.2660 0.2495 0.2410 0.2070 0.2029 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.72444697 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405500.61269995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17313201 PAW double counting = 61714.22836422 -60093.12311952 entropy T*S EENTRO = -0.00163534 eigenvalues EBANDS = -2555.70272070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83204937 eV energy without entropy = -413.83041404 energy(sigma->0) = -413.83150426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.1008320E+00 (-0.1057136E-02) number of electron 674.0000011 magnetization 0.6271094 augmentation part 200.1856476 magnetization 0.5452172 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.197886 electrons x Angstroem Tr[quadrupol] -14321.040985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001146 eV added-field ion interaction 6.327662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51325E-01 rms(broyden)= 0.51320E-01 rms(prec ) = 0.58953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 22.6011 3.6077 3.6077 2.7718 1.6989 1.6989 1.4599 1.4599 1.4897 1.0653 1.0653 0.7922 0.7922 0.5389 0.5389 0.6447 0.6447 0.6042 0.6042 0.5803 0.1242 0.3961 0.3961 0.3677 0.3133 0.3133 0.2849 0.2764 0.2673 0.2492 0.2410 0.2070 0.2029 0.1896 0.1716 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97885397 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405470.91637204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99149267 PAW double counting = 61722.82950557 -60101.72890931 entropy T*S EENTRO = -0.00209217 eigenvalues EBANDS = -2589.56754302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93288140 eV energy without entropy = -413.93078923 energy(sigma->0) = -413.93218401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.6787120E-01 (-0.6055247E-03) number of electron 674.0000011 magnetization 0.3487162 augmentation part 200.1931160 magnetization 0.3323758 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.238578 electrons x Angstroem Tr[quadrupol] -14320.101993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction 8.340657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39827E-01 rms(broyden)= 0.39824E-01 rms(prec ) = 0.42076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 22.8226 5.8439 2.7922 2.7922 1.9640 1.6997 1.6997 1.4612 1.4612 0.9625 0.9625 0.9910 0.9910 0.6858 0.6858 0.5389 0.5389 0.6475 0.5862 0.5862 0.5451 0.1242 0.3730 0.3730 0.3421 0.3214 0.3159 0.2975 0.2657 0.2590 0.2491 0.2409 0.2070 0.2029 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.99132921 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405449.09078940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86196416 PAW double counting = 61733.59312587 -60112.54388937 entropy T*S EENTRO = -0.00253676 eigenvalues EBANDS = -2613.29213924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00075260 eV energy without entropy = -413.99821584 energy(sigma->0) = -413.99990701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.7108969E-01 (-0.7508413E-03) number of electron 674.0000011 magnetization 0.1194800 augmentation part 200.1966598 magnetization 0.1254531 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.269619 electrons x Angstroem Tr[quadrupol] -14319.052764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002127 eV added-field ion interaction 9.425871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42690E-01 rms(broyden)= 0.42689E-01 rms(prec ) = 0.47879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 23.0881 7.0596 2.8948 2.8948 2.1267 1.6991 1.6991 1.5016 1.5016 1.0064 1.0064 1.0162 1.0162 0.7046 0.7046 0.6950 0.5389 0.5389 0.5853 0.5853 0.5307 0.4145 0.4145 0.1242 0.3708 0.3198 0.3198 0.3056 0.2834 0.2660 0.2554 0.2494 0.2409 0.2070 0.2029 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.07608161 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405427.78619684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74772890 PAW double counting = 61743.29379700 -60122.26539189 entropy T*S EENTRO = -0.00237608 eigenvalues EBANDS = -2635.61766791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07184229 eV energy without entropy = -414.06946620 energy(sigma->0) = -414.07105026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11466 total energy-change (2. order) :-0.4038216E-01 (-0.5355586E-03) number of electron 674.0000011 magnetization -0.1793751 augmentation part 200.1948226 magnetization -0.1553955 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.284544 electrons x Angstroem Tr[quadrupol] -14318.364397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction 8.249685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36911E-01 rms(broyden)= 0.36911E-01 rms(prec ) = 0.41680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 23.5201 8.1300 3.0153 3.0153 2.2752 1.6970 1.6970 1.4533 1.4533 1.2123 1.2123 0.9865 0.9865 0.7351 0.7351 0.5389 0.5389 0.5939 0.5939 0.6151 0.6151 0.5746 0.1242 0.3842 0.3842 0.3473 0.3136 0.3136 0.3003 0.2809 0.2660 0.2029 0.2070 0.2500 0.2410 0.2458 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.89965432 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405416.41680977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68892278 PAW double counting = 61747.28042250 -60126.25978456 entropy T*S EENTRO = -0.00238675 eigenvalues EBANDS = -2645.78442589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11222445 eV energy without entropy = -414.10983769 energy(sigma->0) = -414.11142886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.5270857E-01 (-0.3363630E-03) number of electron 674.0000011 magnetization -0.2713362 augmentation part 200.1909159 magnetization -0.1977080 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.278463 electrons x Angstroem Tr[quadrupol] -14318.166074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 8.073395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31711E-01 rms(broyden)= 0.31710E-01 rms(prec ) = 0.34722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 23.5501 9.1042 3.1054 3.1054 2.3393 1.6977 1.6977 1.5579 1.4489 1.4489 1.1120 0.9868 0.9868 0.7538 0.7538 0.6836 0.6836 0.5389 0.5389 0.5819 0.5819 0.5423 0.1242 0.4062 0.4062 0.4024 0.3366 0.3159 0.3159 0.2968 0.2720 0.2658 0.2070 0.2029 0.2496 0.2409 0.2441 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72346431 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405414.05777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64281695 PAW double counting = 61745.76610473 -60124.74695564 entropy T*S EENTRO = -0.00230212 eigenvalues EBANDS = -2647.97246722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16493301 eV energy without entropy = -414.16263089 energy(sigma->0) = -414.16416564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.4646644E-01 (-0.1535736E-03) number of electron 674.0000011 magnetization -0.2248805 augmentation part 200.1860176 magnetization -0.1300777 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.270946 electrons x Angstroem Tr[quadrupol] -14318.095082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002148 eV added-field ion interaction 7.855447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25513E-01 rms(broyden)= 0.25512E-01 rms(prec ) = 0.27012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 23.4365 9.6518 3.1307 3.1307 2.3962 1.6986 1.6986 1.4536 1.4536 1.4335 1.3685 0.9992 0.9992 0.7796 0.7796 0.7236 0.7236 0.5389 0.5389 0.5767 0.5767 0.5478 0.5478 0.1242 0.3813 0.3813 0.3503 0.3383 0.3171 0.3171 0.2958 0.2705 0.2660 0.2029 0.2070 0.2497 0.2410 0.2433 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.50563706 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405414.51656329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61439883 PAW double counting = 61743.62447993 -60122.58575484 entropy T*S EENTRO = -0.00205025 eigenvalues EBANDS = -2647.33372983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21139946 eV energy without entropy = -414.20934921 energy(sigma->0) = -414.21071604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.3549782E-01 (-0.9101166E-04) number of electron 674.0000011 magnetization -0.1965249 augmentation part 200.1819259 magnetization -0.1096905 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.262438 electrons x Angstroem Tr[quadrupol] -14318.086161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002015 eV added-field ion interaction 7.608762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19369E-01 rms(broyden)= 0.19368E-01 rms(prec ) = 0.20840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 23.4723 10.1649 3.2946 3.2946 2.3504 1.6996 1.6996 1.6519 1.6519 1.4744 1.4744 0.9817 0.9817 0.8958 0.8958 0.7008 0.7008 0.5389 0.5389 0.5857 0.5857 0.5978 0.5978 0.4632 0.3914 0.3914 0.1242 0.3552 0.3238 0.3147 0.3078 0.2912 0.2659 0.2685 0.2029 0.2070 0.2496 0.2409 0.2431 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25908502 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405416.16078854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59719762 PAW double counting = 61741.95807240 -60120.90078214 entropy T*S EENTRO = -0.00200462 eigenvalues EBANDS = -2645.47985994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24689728 eV energy without entropy = -414.24489266 energy(sigma->0) = -414.24622907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.3580231E-01 (-0.8487010E-04) number of electron 674.0000011 magnetization -0.1915270 augmentation part 200.1770819 magnetization -0.1152744 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.246411 electrons x Angstroem Tr[quadrupol] -14318.200072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001776 eV added-field ion interaction 7.879305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14876E-01 rms(broyden)= 0.14875E-01 rms(prec ) = 0.16911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 23.5388 10.5622 3.4834 3.4834 2.1700 2.1700 1.6999 1.6999 1.5023 1.5023 1.4939 0.9768 0.9768 0.9509 0.9509 0.6940 0.6940 0.5389 0.5389 0.6246 0.6246 0.5841 0.5841 0.4642 0.4642 0.1242 0.3817 0.3817 0.3451 0.3145 0.3145 0.3033 0.2869 0.2664 0.2664 0.2070 0.2029 0.2495 0.2409 0.2426 0.1896 0.1715 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52986599 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405419.67787721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58200759 PAW double counting = 61738.19574518 -60117.11354325 entropy T*S EENTRO = -0.00196248 eigenvalues EBANDS = -2642.27911835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28269959 eV energy without entropy = -414.28073711 energy(sigma->0) = -414.28204543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.2357165E-01 (-0.3382602E-04) number of electron 674.0000011 magnetization -0.0984972 augmentation part 200.1738915 magnetization -0.0294610 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.233785 electrons x Angstroem Tr[quadrupol] -14318.293085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001599 eV added-field ion interaction 7.475567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11074E-01 rms(broyden)= 0.11074E-01 rms(prec ) = 0.12418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 23.4867 10.3841 2.9061 2.3419 2.3419 1.6706 1.6706 1.5522 1.2624 1.2624 1.0519 1.0519 0.8776 0.8776 0.5998 0.5998 0.6634 0.6378 0.5915 0.5915 0.4486 0.4102 0.4102 0.3556 0.3406 0.1499 0.3128 0.1681 0.1703 0.1730 0.2995 0.1897 0.2024 0.2829 0.2652 0.2652 0.2504 0.2405 0.2428 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12630557 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405422.74898918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57218124 PAW double counting = 61735.63949942 -60114.54537514 entropy T*S EENTRO = -0.00196399 eigenvalues EBANDS = -2638.83011209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30627124 eV energy without entropy = -414.30430725 energy(sigma->0) = -414.30561658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11565 total energy-change (2. order) :-0.1084933E-01 (-0.4370585E-04) number of electron 674.0000011 magnetization -0.0187240 augmentation part 200.1683348 magnetization 0.0232029 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.216146 electrons x Angstroem Tr[quadrupol] -14318.496114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 7.556447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64230E-02 rms(broyden)= 0.64196E-02 rms(prec ) = 0.73196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 23.2440 11.2346 3.0702 2.4057 2.4057 1.6718 1.6718 1.5074 1.2564 1.2564 1.1913 1.1913 0.9201 0.9201 0.5990 0.5990 0.6813 0.6813 0.6079 0.6079 0.4517 0.4222 0.4222 0.1494 0.3733 0.3550 0.1680 0.1702 0.1730 0.1897 0.2025 0.2083 0.3213 0.3085 0.2405 0.2422 0.2503 0.2565 0.2658 0.2707 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20741758 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405427.99022334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58388587 PAW double counting = 61731.44816801 -60110.31990673 entropy T*S EENTRO = -0.00190989 eigenvalues EBANDS = -2633.72673500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31712057 eV energy without entropy = -414.31521068 energy(sigma->0) = -414.31648394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.1362629E-01 (-0.1780850E-04) number of electron 674.0000011 magnetization -0.0135693 augmentation part 200.1666265 magnetization 0.0036504 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.209767 electrons x Angstroem Tr[quadrupol] -14318.522432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 7.333440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47011E-02 rms(broyden)= 0.47002E-02 rms(prec ) = 0.61932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 23.2192 11.4724 3.1837 2.4585 2.4585 1.6692 1.6692 1.4996 1.2906 1.2906 1.2780 1.2780 0.9522 0.9522 0.7233 0.7233 0.6008 0.6008 0.6030 0.6030 0.4552 0.4552 0.4466 0.3873 0.3602 0.3602 0.1496 0.3165 0.1679 0.1710 0.1710 0.1897 0.2024 0.2997 0.2951 0.2085 0.2685 0.2664 0.2527 0.2505 0.2405 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98449081 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405429.35779918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57790960 PAW double counting = 61731.77020587 -60110.64199569 entropy T*S EENTRO = -0.00194633 eigenvalues EBANDS = -2632.14379489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33074687 eV energy without entropy = -414.32880053 energy(sigma->0) = -414.33009809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8582 total energy-change (2. order) :-0.3732464E-02 (-0.5051289E-05) number of electron 674.0000011 magnetization -0.0342603 augmentation part 200.1663081 magnetization -0.0220321 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.205686 electrons x Angstroem Tr[quadrupol] -14318.564859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001238 eV added-field ion interaction 7.190770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32937E-02 rms(broyden)= 0.32932E-02 rms(prec ) = 0.44627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 23.2826 11.5966 3.4534 2.4804 2.4804 1.6618 1.6618 1.4908 1.3857 1.3857 1.3247 1.3247 0.9671 0.9671 0.8144 0.6949 0.6013 0.6013 0.6070 0.6070 0.4918 0.4918 0.4345 0.4253 0.4253 0.3569 0.1492 0.3318 0.1679 0.1704 0.1719 0.3174 0.1896 0.2025 0.2081 0.3045 0.2915 0.2668 0.2668 0.2405 0.2422 0.2512 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84186966 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405430.36433819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57608531 PAW double counting = 61731.45348046 -60110.32676930 entropy T*S EENTRO = -0.00194234 eigenvalues EBANDS = -2630.99504786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33447933 eV energy without entropy = -414.33253699 energy(sigma->0) = -414.33383188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7979 total energy-change (2. order) :-0.2540678E-02 (-0.3723824E-05) number of electron 674.0000011 magnetization -0.0312058 augmentation part 200.1668619 magnetization -0.0179444 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.200577 electrons x Angstroem Tr[quadrupol] -14318.626910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 7.012173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25678E-02 rms(broyden)= 0.25675E-02 rms(prec ) = 0.30927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 23.2864 11.8879 3.8816 2.6643 2.2485 1.6831 1.6831 1.6252 1.4739 1.4739 1.2539 1.2539 1.1697 0.9657 0.9657 0.7026 0.7026 0.6013 0.6013 0.6082 0.6082 0.5236 0.4545 0.4201 0.4201 0.3733 0.3547 0.1488 0.1679 0.1701 0.1725 0.3248 0.1896 0.2025 0.2080 0.3097 0.2979 0.2838 0.2663 0.2663 0.2503 0.2480 0.2405 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.66333377 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405431.63685268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57462212 PAW double counting = 61730.85407547 -60109.73097141 entropy T*S EENTRO = -0.00194033 eigenvalues EBANDS = -2629.54146988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33702001 eV energy without entropy = -414.33507967 energy(sigma->0) = -414.33637323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7796 total energy-change (2. order) :-0.1510183E-02 (-0.3229203E-05) number of electron 674.0000011 magnetization -0.0085142 augmentation part 200.1673249 magnetization 0.0021263 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.195057 electrons x Angstroem Tr[quadrupol] -14319.028215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001113 eV added-field ion interaction 13.802928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30996E-02 rms(broyden)= 0.30994E-02 rms(prec ) = 0.41740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 15.3893 11.8364 3.6133 2.5627 1.8363 1.8363 2.0175 1.7715 1.1686 1.1686 0.9187 0.9187 0.9324 0.9324 0.7482 0.6439 0.5046 0.5046 0.5577 0.5210 0.4346 0.4346 0.3761 0.3761 0.3436 0.1554 0.1688 0.1714 0.1714 0.1892 0.2072 0.3125 0.3066 0.2892 0.2798 0.2671 0.2500 0.2370 0.2452 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.45415268 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405432.64083236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57464211 PAW double counting = 61730.95471072 -60109.83626333 entropy T*S EENTRO = -0.00192719 eigenvalues EBANDS = -2635.32519575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33853019 eV energy without entropy = -414.33660300 energy(sigma->0) = -414.33788779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.3074905E-03 (-0.1174096E-05) number of electron 674.0000011 magnetization -0.0003548 augmentation part 200.1675472 magnetization 0.0055016 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.194229 electrons x Angstroem Tr[quadrupol] -14319.184219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction 16.641858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14204E-02 rms(broyden)= 0.14199E-02 rms(prec ) = 0.17780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 15.4228 11.8677 4.0492 2.6459 1.8260 1.8260 2.0369 2.0369 1.2336 1.2336 0.9203 0.9203 0.9524 0.9524 0.7231 0.7231 0.5788 0.4980 0.4980 0.5338 0.4424 0.4265 0.4265 0.3697 0.1396 0.3428 0.1684 0.1701 0.1701 0.1895 0.2067 0.3144 0.3144 0.3111 0.2899 0.2759 0.2673 0.2491 0.2388 0.2442 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.29309241 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405432.86554412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57563256 PAW double counting = 61731.41861823 -60110.30158565 entropy T*S EENTRO = -0.00192203 eigenvalues EBANDS = -2637.93931201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33883768 eV energy without entropy = -414.33691565 energy(sigma->0) = -414.33819701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6943 total energy-change (2. order) :-0.4212756E-03 (-0.1290696E-05) number of electron 674.0000011 magnetization -0.0067431 augmentation part 200.1673097 magnetization -0.0042945 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.191188 electrons x Angstroem Tr[quadrupol] -14319.277356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001069 eV added-field ion interaction 17.522156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91895E-03 rms(broyden)= 0.91843E-03 rms(prec ) = 0.10312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 15.3119 11.7896 4.2938 2.6555 1.8578 1.8578 2.1641 2.1641 1.2399 1.2399 1.0192 1.0192 0.9283 0.9283 0.7271 0.7271 0.5131 0.5131 0.5503 0.5208 0.5208 0.4542 0.4542 0.1172 0.3718 0.3478 0.3478 0.1683 0.1683 0.1714 0.1895 0.2056 0.3217 0.3073 0.3038 0.2885 0.2775 0.2671 0.2323 0.2489 0.2423 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.17342451 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405433.81244002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57744656 PAW double counting = 61731.39865517 -60110.28137570 entropy T*S EENTRO = -0.00192915 eigenvalues EBANDS = -2637.87522326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33925896 eV energy without entropy = -414.33732981 energy(sigma->0) = -414.33861591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6424 total energy-change (2. order) :-0.2243505E-03 (-0.5618525E-06) number of electron 674.0000011 magnetization -0.0077352 augmentation part 200.1674124 magnetization -0.0046157 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.189079 electrons x Angstroem Tr[quadrupol] -14319.327407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction 17.893075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71106E-03 rms(broyden)= 0.71049E-03 rms(prec ) = 0.78432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 15.3799 11.7451 4.4551 2.6981 1.8440 1.8440 2.1522 2.1522 1.2629 1.2629 1.0259 1.0259 0.8966 0.8966 0.7596 0.7596 0.7272 0.6296 0.5282 0.5282 0.5332 0.4536 0.4536 0.1229 0.3849 0.3782 0.3596 0.3417 0.1683 0.1689 0.1710 0.1894 0.2055 0.3125 0.3091 0.2317 0.2878 0.2804 0.2696 0.2632 0.2499 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.54436692 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405434.36558637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57808894 PAW double counting = 61731.33171805 -60110.21530811 entropy T*S EENTRO = -0.00192048 eigenvalues EBANDS = -2637.69302518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33948331 eV energy without entropy = -414.33756282 energy(sigma->0) = -414.33884315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4581 total energy-change (2. order) :-0.1026054E-03 (-0.2007019E-06) number of electron 674.0000011 magnetization -0.0010828 augmentation part 200.1674082 magnetization 0.0022566 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.188063 electrons x Angstroem Tr[quadrupol] -14319.337262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 17.796870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70214E-03 rms(broyden)= 0.70160E-03 rms(prec ) = 0.78863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 15.4340 11.8543 4.9289 2.7252 1.7880 1.7880 2.1203 2.1203 1.4883 1.3406 1.3406 1.0178 1.0178 0.8878 0.8878 0.7436 0.7436 0.5207 0.5207 0.5644 0.5644 0.4933 0.4933 0.4162 0.3906 0.1227 0.3643 0.3440 0.1684 0.1696 0.1696 0.1895 0.2056 0.3210 0.3125 0.2230 0.3011 0.2910 0.2774 0.2675 0.2595 0.2483 0.2418 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.44817352 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405434.64928516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57854596 PAW double counting = 61731.26675045 -60110.15015106 entropy T*S EENTRO = -0.00191971 eigenvalues EBANDS = -2637.31388284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33958591 eV energy without entropy = -414.33766621 energy(sigma->0) = -414.33894601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4782 total energy-change (2. order) :-0.1206291E-03 (-0.2027169E-06) number of electron 674.0000011 magnetization 0.0018021 augmentation part 200.1672689 magnetization 0.0032723 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.187236 electrons x Angstroem Tr[quadrupol] -14319.318684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction 17.160036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52096E-03 rms(broyden)= 0.52024E-03 rms(prec ) = 0.60074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 12.4831 7.1961 3.9979 2.4842 2.4842 2.1371 2.1371 1.6564 1.6564 1.3503 1.0453 0.9062 0.9062 0.8584 0.8584 0.7292 0.6140 0.5317 0.5317 0.5051 0.5051 0.1032 0.4003 0.1678 0.1716 0.1716 0.1899 0.3633 0.3596 0.2194 0.3192 0.3192 0.3069 0.2997 0.2770 0.2681 0.2552 0.2493 0.2412 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.81134771 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405434.96374702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57924466 PAW double counting = 61731.25379946 -60110.13653758 entropy T*S EENTRO = -0.00192306 eigenvalues EBANDS = -2636.36407365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33970654 eV energy without entropy = -414.33778348 energy(sigma->0) = -414.33906552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6025 total energy-change (2. order) :-0.1556522E-03 (-0.2753158E-06) number of electron 674.0000011 magnetization 0.0014378 augmentation part 200.1672844 magnetization 0.0018314 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.189050 electrons x Angstroem Tr[quadrupol] -14318.813123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction 7.173233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19563E-02 rms(broyden)= 0.19560E-02 rms(prec ) = 0.28840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 12.4803 7.3142 4.1082 2.5964 2.5964 1.6805 1.6805 2.0709 2.0709 1.4974 0.8846 0.8846 1.0222 0.9063 0.9063 0.7291 0.5498 0.5498 0.6443 0.6171 0.0385 0.5029 0.5029 0.3807 0.3624 0.1667 0.1690 0.1719 0.1900 0.3427 0.3185 0.3185 0.2204 0.3042 0.2789 0.2773 0.2679 0.2558 0.2481 0.2411 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82452558 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.18816533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57952068 PAW double counting = 61731.25536772 -60110.13791235 entropy T*S EENTRO = -0.00192362 eigenvalues EBANDS = -2626.15345781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33986220 eV energy without entropy = -414.33793858 energy(sigma->0) = -414.33922099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3055 total energy-change (2. order) :-0.3678892E-04 (-0.3628820E-07) number of electron 674.0000011 magnetization 0.0009550 augmentation part 200.1672808 magnetization 0.0013159 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.190039 electrons x Angstroem Tr[quadrupol] -14318.553851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction 2.107696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19564E-02 rms(broyden)= 0.19562E-02 rms(prec ) = 0.29256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 12.4939 7.1476 4.2123 2.5579 2.5579 1.7706 1.7706 2.0501 2.0501 1.6294 1.0833 0.8863 0.8863 0.9470 0.9470 0.7569 0.5670 0.5670 0.0339 0.6644 0.6124 0.5146 0.5146 0.4052 0.1669 0.1696 0.1724 0.1900 0.3613 0.3544 0.2173 0.3260 0.3260 0.3070 0.3057 0.2386 0.2420 0.2485 0.2557 0.2622 0.2684 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75897753 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.16371126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57933481 PAW double counting = 61731.25787480 -60110.14034853 entropy T*S EENTRO = -0.00192482 eigenvalues EBANDS = -2621.11228446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33989898 eV energy without entropy = -414.33797417 energy(sigma->0) = -414.33925738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1240702E-04 (-0.3555416E-08) number of electron 674.0000011 magnetization 0.0015059 augmentation part 200.1672877 magnetization 0.0020102 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.190347 electrons x Angstroem Tr[quadrupol] -14318.438383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction -0.160598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18759E-02 rms(broyden)= 0.18757E-02 rms(prec ) = 0.28046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 12.4949 7.2025 4.2168 2.5702 2.5702 1.7720 1.7720 2.1353 2.1353 1.7393 1.0835 1.0361 1.0361 0.8569 0.8569 0.7190 0.7190 0.5739 0.5739 0.6270 0.5984 0.0346 0.5331 0.4323 0.3817 0.3539 0.3539 0.1663 0.1678 0.1712 0.1898 0.1962 0.3250 0.2206 0.3103 0.3030 0.2945 0.2768 0.2680 0.2560 0.2507 0.2422 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49067985 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.14320312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57923013 PAW double counting = 61731.25508328 -60110.13760902 entropy T*S EENTRO = -0.00192510 eigenvalues EBANDS = -2618.86435035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33991139 eV energy without entropy = -414.33798629 energy(sigma->0) = -414.33926969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4299 total energy-change (2. order) :-0.5523048E-04 (-0.9892780E-07) number of electron 674.0000011 magnetization -0.0012966 augmentation part 200.1671829 magnetization -0.0010733 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.189124 electrons x Angstroem Tr[quadrupol] -14318.383563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction -1.288119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53929E-03 rms(broyden)= 0.53800E-03 rms(prec ) = 0.71602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 12.5948 7.0746 4.3442 2.7483 2.7483 1.7848 1.7848 2.1793 2.1793 1.7032 1.1886 1.0090 1.0090 0.8642 0.8642 0.0090 0.7111 0.7111 0.7435 0.6603 0.5806 0.5806 0.5352 0.5352 0.4239 0.3767 0.1661 0.1678 0.1713 0.1928 0.1894 0.3516 0.3516 0.3291 0.2174 0.3122 0.3008 0.2819 0.2761 0.2417 0.2439 0.2543 0.2501 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36317277 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.16742882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57902475 PAW double counting = 61731.24052821 -60110.12318942 entropy T*S EENTRO = -0.00192616 eigenvalues EBANDS = -2617.71233088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33996662 eV energy without entropy = -414.33804046 energy(sigma->0) = -414.33932457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4717 total energy-change (2. order) :-0.1314593E-03 (-0.1106835E-06) number of electron 674.0000011 magnetization -0.0033525 augmentation part 200.1671581 magnetization -0.0025842 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.187829 electrons x Angstroem Tr[quadrupol] -14318.391834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001032 eV added-field ion interaction -1.279301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13480E-02 rms(broyden)= 0.13476E-02 rms(prec ) = 0.19721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 11.9801 6.3435 5.0081 2.4179 2.4179 2.0551 1.6773 1.5782 1.2090 0.8215 0.8215 0.9163 0.9163 0.6668 0.6668 0.8197 0.6636 0.6359 0.6359 0.0062 0.4835 0.4316 0.3929 0.3929 0.1668 0.1710 0.1903 0.1926 0.3678 0.3545 0.3319 0.3043 0.3043 0.2298 0.2777 0.2661 0.2661 0.2449 0.2449 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37200492 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.28660697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57893712 PAW double counting = 61731.19119713 -60110.07385526 entropy T*S EENTRO = -0.00192695 eigenvalues EBANDS = -2617.60203099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34009808 eV energy without entropy = -414.33817113 energy(sigma->0) = -414.33945576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.6683205E-04 (-0.3872863E-07) number of electron 674.0000011 magnetization -0.0025039 augmentation part 200.1671845 magnetization -0.0013602 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.187251 electrons x Angstroem Tr[quadrupol] -14318.423519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction -0.716676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14099E-02 rms(broyden)= 0.14096E-02 rms(prec ) = 0.20788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 11.9825 6.5019 5.0688 2.4378 2.4378 2.1133 1.6138 1.6138 1.2830 0.8376 0.8376 1.0171 0.9521 0.6592 0.6592 0.7987 0.0068 0.6570 0.6570 0.6043 0.6043 0.4916 0.4314 0.3973 0.1668 0.1710 0.1903 0.1942 0.3665 0.3479 0.3361 0.3085 0.3048 0.3015 0.2300 0.2786 0.2664 0.2664 0.2518 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93463569 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.32303188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57877833 PAW double counting = 61731.16062596 -60110.04324667 entropy T*S EENTRO = -0.00192596 eigenvalues EBANDS = -2618.12818332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34016491 eV energy without entropy = -414.33823895 energy(sigma->0) = -414.33952293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2569 total energy-change (2. order) :-0.3688843E-04 (-0.1396850E-07) number of electron 674.0000011 magnetization -0.0019063 augmentation part 200.1671926 magnetization -0.0009381 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.186974 electrons x Angstroem Tr[quadrupol] -14318.427487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001023 eV added-field ion interaction -0.715615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10434E-02 rms(broyden)= 0.10431E-02 rms(prec ) = 0.15380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 11.9803 6.6786 5.0836 2.4942 2.3600 2.3600 1.7534 1.7534 1.2087 1.2087 0.8856 0.8856 0.8960 0.7719 0.7719 0.6448 0.6448 0.0078 0.7029 0.6468 0.6468 0.5318 0.4382 0.4382 0.1709 0.1666 0.1895 0.1913 0.3808 0.3733 0.3549 0.3380 0.2300 0.3037 0.2968 0.2447 0.2447 0.2518 0.2676 0.2676 0.2825 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93569963 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.39000689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57893201 PAW double counting = 61731.17591644 -60110.05869710 entropy T*S EENTRO = -0.00192576 eigenvalues EBANDS = -2618.06230306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34020180 eV energy without entropy = -414.33827604 energy(sigma->0) = -414.33955988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3009 total energy-change (2. order) :-0.5619037E-04 (-0.3522281E-07) number of electron 674.0000011 magnetization -0.0020019 augmentation part 200.1671908 magnetization -0.0012376 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.186416 electrons x Angstroem Tr[quadrupol] -14318.460875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -0.157282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74048E-03 rms(broyden)= 0.73997E-03 rms(prec ) = 0.10879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 11.9933 6.7098 5.0959 2.7301 2.4221 2.4221 1.6978 1.6978 1.3338 1.3338 0.9055 0.9055 0.8444 0.8444 0.8908 0.6333 0.6333 0.0081 0.6885 0.6803 0.6044 0.6044 0.4507 0.4507 0.3963 0.3963 0.1666 0.1709 0.1902 0.1940 0.3589 0.3589 0.3344 0.2297 0.3038 0.2998 0.2447 0.2447 0.2510 0.2667 0.2667 0.2789 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49403950 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.46749908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57903491 PAW double counting = 61731.17587391 -60110.05876272 entropy T*S EENTRO = -0.00192491 eigenvalues EBANDS = -2618.54320254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34025799 eV energy without entropy = -414.33833308 energy(sigma->0) = -414.33961635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2710 total energy-change (2. order) :-0.4185653E-04 (-0.2203847E-07) number of electron 674.0000011 magnetization -0.0015534 augmentation part 200.1672041 magnetization -0.0008037 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.186038 electrons x Angstroem Tr[quadrupol] -14318.492207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction 0.398108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41346E-03 rms(broyden)= 0.41254E-03 rms(prec ) = 0.59844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 11.9992 6.8762 5.3459 2.9768 2.5072 2.5072 1.6122 1.6122 1.6934 1.4009 0.8347 0.8347 0.9381 0.9381 0.8800 0.6240 0.6240 0.7476 0.0083 0.6753 0.5933 0.5933 0.5455 0.5455 0.4198 0.4036 0.1708 0.1666 0.1900 0.1945 0.3594 0.3594 0.3473 0.3316 0.2302 0.3040 0.2977 0.2448 0.2448 0.2508 0.2667 0.2667 0.2790 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04943270 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.50716442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57906080 PAW double counting = 61731.14968800 -60110.03250894 entropy T*S EENTRO = -0.00192460 eigenvalues EBANDS = -2619.05906632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34029985 eV energy without entropy = -414.33837525 energy(sigma->0) = -414.33965832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2719 total energy-change (2. order) :-0.2100552E-04 (-0.2313918E-07) number of electron 674.0000011 magnetization 0.0002875 augmentation part 200.1672070 magnetization 0.0008622 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.185701 electrons x Angstroem Tr[quadrupol] -14318.550800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 1.505511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26018E-03 rms(broyden)= 0.25874E-03 rms(prec ) = 0.37261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 11.2482 4.9881 2.9461 2.9461 2.5583 2.0776 1.6772 1.5395 1.5395 1.0186 1.0186 0.8804 0.8804 0.8156 0.0109 0.7141 0.7015 0.6387 0.6080 0.5420 0.4817 0.4399 0.1704 0.1665 0.3920 0.3920 0.2002 0.3565 0.3473 0.3362 0.3249 0.2311 0.2983 0.2435 0.2443 0.2507 0.2682 0.2682 0.2681 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15684000 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.54339124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57909851 PAW double counting = 61731.12426039 -60110.00696957 entropy T*S EENTRO = -0.00192467 eigenvalues EBANDS = -2620.13041720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34032085 eV energy without entropy = -414.33839619 energy(sigma->0) = -414.33967930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2628 total energy-change (2. order) :-0.7288720E-05 (-0.1724019E-07) number of electron 674.0000011 magnetization 0.0002875 augmentation part 200.1672070 magnetization 0.0008622 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.185416 electrons x Angstroem Tr[quadrupol] -14318.580619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001006 eV added-field ion interaction 2.056422 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70775394 Ewald energy TEWEN = 355608.53154962 -Hartree energ DENC = -405435.57484873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57918476 PAW double counting = 61731.12019847 -60110.00281586 entropy T*S EENTRO = -0.00192512 eigenvalues EBANDS = -2620.65005853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34032814 eV energy without entropy = -414.33840302 energy(sigma->0) = -414.33968644 -------------------------------------------------------------------------------------------------------- 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 -74.0320 2 -74.0253 3 -74.0281 4 -74.0255 5 -74.0201 6 -74.0101 7 -74.0177 8 -74.0221 9 -74.0275 10 -74.0234 11 -74.0326 12 -74.0147 13 -74.0286 14 -74.0284 15 -74.0292 16 -74.0247 17 -74.5496 18 -74.5478 19 -74.5391 20 -74.5269 21 -74.5414 22 -74.5345 23 -74.5251 24 -74.5478 25 -74.5283 26 -74.5342 27 -74.5284 28 -74.5327 29 -74.5557 30 -74.5479 31 -74.5390 32 -74.5360 33 -74.5222 34 -74.4975 35 -74.5394 36 -74.5342 37 -74.5270 38 -74.5253 39 -74.5335 40 -74.5328 41 -74.5129 42 -74.5102 43 -74.5095 44 -74.5158 45 -74.5019 46 -74.5310 47 -74.5752 48 -74.5197 49 -73.9794 50 -74.0119 51 -73.9794 52 -74.0215 53 -74.1819 54 -73.9924 55 -73.9938 56 -74.0214 57 -74.0208 58 -74.0025 59 -74.0100 60 -74.0219 61 -74.0255 62 -74.0306 63 -73.9997 64 -74.0248 65 -38.0376 66 -38.9474 67 -38.7238 68 -40.4688 69 -76.2356 70 -76.5872 71 -76.1646 72 -75.6148 73 -94.6764 E-fermi : -0.3557 XC(G=0): -5.1186 alpha+bet : -5.3808 Fermi energy: -0.3556741904 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3268 1.00000 2 -20.9934 1.00000 3 -19.8595 1.00000 4 -19.2271 1.00000 5 -11.9576 1.00000 6 -9.9737 1.00000 7 -8.9111 1.00000 8 -8.6049 1.00000 9 -8.2383 1.00000 10 -8.1361 1.00000 11 -8.1355 1.00000 12 -8.1328 1.00000 13 -8.1315 1.00000 14 -8.1282 1.00000 15 -8.1201 1.00000 16 -7.5100 1.00000 17 -7.4531 1.00000 18 -7.2075 1.00000 19 -7.2036 1.00000 20 -7.1996 1.00000 21 -7.1288 1.00000 22 -7.0716 1.00000 23 -7.0589 1.00000 24 -7.0586 1.00000 25 -7.0506 1.00000 26 -7.0433 1.00000 27 -7.0410 1.00000 28 -7.0383 1.00000 29 -7.0372 1.00000 30 -6.9656 1.00000 31 -6.8051 1.00000 32 -6.5985 1.00000 33 -6.5971 1.00000 34 -6.5956 1.00000 35 -6.3202 1.00000 36 -6.2947 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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) -37.86117 E6 (eV) : -20.0317 E8 (eV) : -17.8295 % 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 391213.67558390535.91468************ -337.94524 -290.17533 97.32393 Hartree401364.49490400842.31614************ -244.94251 -197.45097 88.47941 E(xc) -2990.64357 -2991.22138 -3009.02403 -0.36950 -0.41947 0.05193 Local ************************810750.38713 574.30028 484.29397 -184.16957 n-local 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-.160E+02 0.453E-04 0.539E-04 0.190E-02 ----------------------------------------------------------------------------------------------- -.379E+02 0.911E+01 0.903E+01 0.341E-12 -.426E-13 0.568E-11 0.379E+02 -.911E+01 -.846E+01 0.699E-03 -.563E-04 -.563E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98663 6.35755 0.05052 -0.004044 0.003893 -0.115673 9.60092 8.75814 0.04992 0.004434 0.006073 -0.124839 8.21545 6.35734 0.05153 0.007779 0.006479 -0.093976 6.82961 8.75834 0.05109 0.002027 0.006812 -0.096742 12.37224 3.95674 0.05097 -0.000530 -0.001279 -0.103658 10.98672 1.55682 0.05009 0.005188 0.005374 -0.116187 9.60146 3.95692 0.05022 0.005610 0.005224 -0.115932 2.67115 1.55639 0.04970 -0.006197 0.012699 -0.136130 15.14434 8.75827 0.05160 0.003348 0.006824 -0.085051 13.75810 6.35754 0.05109 -0.004254 0.006197 -0.105371 12.37220 8.75787 0.05116 -0.005548 0.005732 -0.103218 5.44336 6.35736 0.05060 0.003815 0.001313 -0.108345 8.21540 1.55653 0.05031 0.003266 0.004379 -0.116138 6.82954 3.95679 0.05175 0.006109 0.004185 -0.084711 5.44337 1.55650 0.05127 -0.000059 0.002105 -0.097135 4.05727 3.95671 0.05122 -0.000071 -0.001006 -0.100264 12.37245 7.15693 2.33148 -0.001549 -0.006789 0.050448 10.98666 4.75659 2.33178 0.004045 -0.009361 0.049946 9.60065 7.15816 2.33187 -0.006940 0.010614 0.064665 13.76060 4.75704 2.33286 0.012165 -0.005357 0.045880 10.98610 9.55708 2.33203 -0.002003 -0.003438 0.063040 4.05802 2.35700 2.33248 0.006728 -0.004192 0.056670 8.21572 9.55728 2.33038 0.008494 0.014798 0.009039 12.37450 2.35679 2.33204 0.017899 -0.009425 0.067094 8.21304 4.75815 2.33361 -0.021487 0.005601 0.087040 6.82764 7.15543 2.33383 -0.019375 -0.018287 0.093584 5.44249 4.75748 2.33620 -0.009462 -0.003537 0.083810 15.14533 7.15429 2.33412 0.015939 -0.029406 0.084227 9.60086 2.35642 2.33123 0.005247 -0.007360 0.044919 13.75819 9.55677 2.33190 -0.003678 -0.012833 0.061506 6.82711 2.35697 2.33284 -0.018613 0.003847 0.073242 16.53037 9.55400 2.33403 0.005604 -0.049679 0.107003 5.44467 3.15269 4.59513 0.025544 -0.008727 0.025328 4.05865 5.54933 4.59297 -0.045705 -0.013581 -0.064817 2.67373 3.15164 4.58700 -0.030664 -0.018870 0.018423 12.37015 5.54709 4.57995 -0.013919 -0.004160 0.048662 6.83181 0.75181 4.58247 0.010614 0.010598 0.075737 10.98505 7.94904 4.58290 -0.003422 -0.004335 0.057071 4.05566 0.74905 4.58122 0.003432 -0.002985 0.053224 13.75720 7.95240 4.58085 0.002750 0.016331 0.067373 9.59920 5.54578 4.58454 0.007474 -0.023480 0.085239 8.21610 3.15178 4.58343 0.035401 -0.014163 0.084860 6.82597 5.55200 4.59807 0.006009 -0.004463 0.037405 10.98466 3.14844 4.58433 -0.024539 0.021878 0.107636 8.21343 7.95120 4.58188 0.014122 0.020689 0.052703 1.28187 0.75047 4.57942 -0.000179 -0.001331 0.060305 5.44294 7.94220 4.59748 0.020105 -0.079240 0.193440 9.60100 0.75272 4.58136 -0.009501 -0.002523 0.077023 6.84676 3.92675 6.89430 -0.013266 -0.032729 0.015151 5.44191 1.52914 6.88077 0.012413 0.051803 0.014668 4.04236 3.92215 6.88228 -0.056759 -0.121872 -0.295274 8.21483 1.53949 6.89836 -0.008969 0.026063 0.048313 5.43643 6.34703 6.90201 -0.071674 -0.192975 -0.003084 15.13443 8.75543 6.87975 0.003277 -0.005290 0.034572 13.73385 6.35008 6.86856 -0.033738 0.002481 -0.107461 12.36660 8.74368 6.88418 0.001168 0.026321 -0.014404 2.66655 1.53361 6.88134 0.010303 0.018031 0.010482 12.36295 3.93937 6.88279 -0.006759 0.000036 0.012069 10.98649 1.54041 6.88666 -0.024345 0.013360 -0.021249 9.60154 3.93665 6.91169 -0.044759 -0.018688 0.130778 9.59980 8.73924 6.88529 -0.008322 0.000925 -0.024814 8.23137 6.34756 6.88768 -0.068141 -0.163952 0.318827 6.83594 8.75024 6.88310 0.003480 -0.004023 0.004036 10.98358 6.34161 6.88738 -0.004749 -0.015591 -0.025893 8.47235 3.28248 9.30654 1.741012 -0.041417 3.284328 8.16063 5.48538 8.90639 -0.124364 -0.661390 1.848853 5.61795 4.88726 9.44960 -1.376642 0.484372 0.076655 5.07942 6.30661 9.42432 -0.181246 1.015108 0.553615 8.02238 5.41749 10.01046 2.114068 4.453994 -3.509850 4.79513 5.45207 9.08538 1.283574 -0.728100 -0.367256 8.88696 3.38241 10.58511 -3.214511 -1.263839 -3.498153 6.21734 4.55887 10.85961 -0.438134 -2.793441 1.188796 7.69181 4.45352 11.11544 0.495679 0.108976 0.007937 ----------------------------------------------------------------------------------- total drift: -0.000120 -0.000010 0.006651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.2015025488 eV energy without entropy= -452.1995774306 energy(sigma->0) = -452.20086084 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.216 7.203 7.794 5 0.376 0.215 7.204 7.795 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.204 7.795 8 0.375 0.216 7.204 7.794 9 0.376 0.216 7.203 7.794 10 0.376 0.216 7.203 7.794 11 0.376 0.216 7.202 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.203 7.794 14 0.376 0.215 7.203 7.794 15 0.376 0.216 7.202 7.794 16 0.376 0.215 7.203 7.794 17 0.367 0.276 7.197 7.840 18 0.367 0.276 7.197 7.839 19 0.367 0.275 7.198 7.840 20 0.366 0.275 7.200 7.841 21 0.367 0.276 7.198 7.840 22 0.366 0.275 7.199 7.840 23 0.366 0.275 7.200 7.842 24 0.366 0.276 7.197 7.839 25 0.366 0.275 7.199 7.840 26 0.366 0.275 7.198 7.839 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.199 7.840 29 0.367 0.276 7.196 7.838 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.198 7.839 32 0.366 0.275 7.199 7.840 33 0.365 0.273 7.197 7.835 34 0.365 0.273 7.201 7.839 35 0.366 0.274 7.195 7.835 36 0.366 0.274 7.197 7.837 37 0.365 0.273 7.198 7.836 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.197 7.836 40 0.366 0.274 7.197 7.837 41 0.365 0.272 7.200 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.273 7.198 7.837 44 0.365 0.273 7.199 7.837 45 0.366 0.272 7.203 7.841 46 0.366 0.274 7.197 7.837 47 0.367 0.275 7.189 7.831 48 0.366 0.273 7.199 7.837 49 0.372 0.214 7.218 7.804 50 0.375 0.214 7.203 7.793 51 0.364 0.207 7.221 7.792 52 0.375 0.216 7.201 7.792 53 0.357 0.224 7.192 7.774 54 0.375 0.214 7.207 7.795 55 0.373 0.211 7.213 7.797 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.201 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.373 0.217 7.203 7.793 61 0.376 0.215 7.201 7.792 62 0.383 0.225 7.208 7.816 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.201 7.792 65 0.788 0.224 0.102 1.114 66 0.958 0.521 0.237 1.716 67 1.068 0.671 0.314 2.052 68 1.196 0.666 0.371 2.233 69 0.146 0.651 0.000 0.798 70 0.150 0.633 0.000 0.783 71 0.157 0.606 0.000 0.763 72 0.154 0.628 0.000 0.782 73 0.517 0.669 0.108 1.294 -------------------------------------------------- tot 28.83 20.94 462.00 511.77 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 0.000 0.000 0.000 0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 0.000 0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6036.906 User time (sec): 4730.190 System time (sec): 1306.717 Elapsed time (sec): 6039.310 Maximum memory used (kb): 206156. Average memory used (kb): N/A Minor page faults: 591843 Major page faults: 9 Voluntary context switches: 3182