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 2024.09.23 22:49:47 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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.77 25 2.78 19 2.78 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78 23 2.78 5 0.916 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.77 24 2.78 20 2.78 6 0.916 0.166 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.77 29 2.78 24 2.78 7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.77 24 2.78 22 2.78 9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.78 32 2.78 30 2.78 10 0.916 0.666 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.77 17 2.78 20 2.78 11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.78 21 2.78 17 2.78 12 0.166 0.666 1.000- 10 2.77 9 2.77 4 2.77 16 2.77 3 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.666 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 27 2.78 31 2.78 15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.77 21 2.78 22 2.78 16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.77 20 2.78 22 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.77 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.77 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 1.000 0.500 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 34 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.77 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.250 0.250 0.078- 24 2.77 31 2.77 27 2.77 20 2.77 33 2.77 39 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.77 2 2.78 4 2.78 24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77 8 2.78 5 2.78 6 2.78 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 7 2.78 14 2.78 3 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 25 2.77 3 2.77 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 16 2.77 14 2.78 12 2.78 34 2.78 33 2.78 28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77 48 2.77 6 2.78 7 2.78 13 2.78 30 0.749 1.000 0.078- 37 2.76 40 2.76 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 32 2.77 48 2.77 13 2.78 11 2.78 9 2.78 31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 15 2.77 14 2.78 13 2.78 33 2.78 32 1.000 1.000 0.078- 47 2.76 46 2.77 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 24 2.77 28 2.77 6 2.77 4 2.78 9 2.78 33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.84 34 0.084 0.582 0.156- 35 2.76 33 2.76 36 2.77 43 2.77 40 2.78 20 2.78 27 2.78 47 2.78 53 2.79 28 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 20 2.79 57 2.79 24 2.80 51 2.82 36 0.833 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.80 64 2.80 58 2.80 37 0.583 0.083 0.156- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.77 23 2.77 45 2.77 38 2.77 22 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.81 54 2.81 41 0.583 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 42 2.77 44 2.77 19 2.77 38 2.78 45 2.78 64 2.80 62 2.81 60 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 49 2.77 37 2.77 25 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.76 46 2.76 29 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 43 2.77 19 2.77 39 2.77 26 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.083 0.156- 42 2.76 47 2.76 40 2.77 37 2.77 46 2.77 32 2.77 44 2.77 30 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.64 60 2.76 33 2.77 42 2.77 52 2.77 62 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 49 2.80 51 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80 35 2.82 33 2.84 34 2.84 52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 62 2.78 52 2.78 41 2.81 44 2.81 42 2.82 61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.78 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.483 0.356 0.328- 69 0.97 66 1.54 67 2.25 66 0.401 0.512 0.318- 69 0.97 65 1.54 67 2.21 49 2.64 67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.21 65 2.25 51 2.71 68 0.087 0.521 0.320- 70 0.97 67 1.59 51 2.64 69 0.397 0.441 0.336- 66 0.97 65 0.97 70 0.167 0.430 0.315- 68 0.97 67 1.00 71 0.537 0.461 0.404- 72 0.290 0.588 0.427- 73 0.404 0.472 0.410- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666130570 0.666358030 0.999987460 0.416174720 0.916315520 0.999964870 0.416172200 0.666370110 0.999978480 0.166141180 0.916375280 0.999936210 0.916173490 0.416329880 0.000051530 0.916153140 0.166371380 0.999984020 0.666190980 0.416319700 0.999961730 0.166162380 0.166378990 0.000067690 0.916108700 0.916377690 0.999935390 0.916125570 0.666337210 0.000001090 0.666155610 0.916329670 0.999958150 0.166127970 0.666362070 0.999967840 0.666195690 0.166301280 0.999974370 0.416171270 0.416304560 0.999964710 0.416153060 0.166310130 0.000038010 0.166139420 0.416308380 0.000052530 0.749532290 0.749603490 0.078074620 0.749564730 0.499640600 0.078085380 0.499554120 0.749624400 0.078095490 0.999609000 0.499600230 0.078186960 0.499521500 0.999614550 0.078084270 0.249526740 0.249730610 0.078238240 0.249564750 0.999682860 0.078063930 0.999686860 0.249763480 0.078188760 0.499559280 0.499604530 0.078016440 0.249517360 0.749683430 0.078011970 0.249526110 0.499622420 0.078074560 0.999522990 0.749600340 0.078025270 0.749578960 0.249657130 0.078073340 0.749489900 0.999682150 0.078064780 0.499422470 0.249670480 0.078077460 0.999505740 0.999773590 0.078022980 0.332072110 0.332830300 0.156329830 0.083572150 0.581920910 0.156443920 0.083977580 0.333230720 0.156967980 0.833070650 0.582563050 0.155915690 0.583471650 0.082664930 0.155693800 0.583474950 0.832479410 0.155814290 0.333379160 0.082085450 0.155869860 0.833440780 0.832705030 0.155594070 0.583423090 0.582177520 0.155897640 0.583999450 0.331836540 0.155402250 0.333284180 0.583059310 0.155552920 0.833775800 0.332217430 0.155682720 0.333090520 0.832591000 0.155798900 0.083012080 0.082844260 0.155685380 0.082671440 0.833119820 0.155442950 0.833348090 0.082534260 0.155988710 0.418905450 0.414997590 0.233399310 0.418827360 0.162908110 0.234785840 0.166535790 0.414885740 0.237247360 0.667556770 0.164796290 0.235383130 0.166880570 0.667578200 0.234425220 0.916895230 0.915500450 0.235139570 0.915008890 0.667050590 0.234875630 0.667228970 0.915097830 0.235089620 0.167292620 0.163074510 0.234984690 0.914904420 0.415461800 0.235077110 0.916969030 0.165121950 0.235194790 0.667513200 0.415130290 0.235161880 0.417392680 0.914572160 0.235146540 0.417388210 0.665617860 0.235385230 0.167074910 0.915201040 0.235025240 0.666604210 0.665413030 0.235225410 0.482533590 0.355512440 0.328202440 0.401442480 0.512308710 0.317734240 0.252017130 0.435799310 0.322815450 0.087130830 0.520945920 0.320361090 0.397084740 0.441053520 0.335989900 0.167079880 0.429862370 0.314612560 0.537460730 0.461028270 0.403972510 0.289903880 0.588340600 0.427269180 0.404310190 0.472196770 0.409988000 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 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 13.205630 0.970586 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66613057 0.66635803 0.99998746 0.41617472 0.91631552 0.99996487 0.41617220 0.66637011 0.99997848 0.16614118 0.91637528 0.99993621 0.91617349 0.41632988 0.00005153 0.91615314 0.16637138 0.99998402 0.66619098 0.41631970 0.99996173 0.16616238 0.16637899 0.00006769 0.91610870 0.91637769 0.99993539 0.91612557 0.66633721 0.00000109 0.66615561 0.91632967 0.99995815 0.16612797 0.66636207 0.99996784 0.66619569 0.16630128 0.99997437 0.41617127 0.41630456 0.99996471 0.41615306 0.16631013 0.00003801 0.16613942 0.41630838 0.00005253 0.74953229 0.74960349 0.07807462 0.74956473 0.49964060 0.07808538 0.49955412 0.74962440 0.07809549 0.99960900 0.49960023 0.07818696 0.49952150 0.99961455 0.07808427 0.24952674 0.24973061 0.07823824 0.24956475 0.99968286 0.07806393 0.99968686 0.24976348 0.07818876 0.49955928 0.49960453 0.07801644 0.24951736 0.74968343 0.07801197 0.24952611 0.49962242 0.07807456 0.99952299 0.74960034 0.07802527 0.74957896 0.24965713 0.07807334 0.74948990 0.99968215 0.07806478 0.49942247 0.24967048 0.07807746 0.99950574 0.99977359 0.07802298 0.33207211 0.33283030 0.15632983 0.08357215 0.58192091 0.15644392 0.08397758 0.33323072 0.15696798 0.83307065 0.58256305 0.15591569 0.58347165 0.08266493 0.15569380 0.58347495 0.83247941 0.15581429 0.33337916 0.08208545 0.15586986 0.83344078 0.83270503 0.15559407 0.58342309 0.58217752 0.15589764 0.58399945 0.33183654 0.15540225 0.33328418 0.58305931 0.15555292 0.83377580 0.33221743 0.15568272 0.33309052 0.83259100 0.15579890 0.08301208 0.08284426 0.15568538 0.08267144 0.83311982 0.15544295 0.83334809 0.08253426 0.15598871 0.41890545 0.41499759 0.23339931 0.41882736 0.16290811 0.23478584 0.16653579 0.41488574 0.23724736 0.66755677 0.16479629 0.23538313 0.16688057 0.66757820 0.23442522 0.91689523 0.91550045 0.23513957 0.91500889 0.66705059 0.23487563 0.66722897 0.91509783 0.23508962 0.16729262 0.16307451 0.23498469 0.91490442 0.41546180 0.23507711 0.91696903 0.16512195 0.23519479 0.66751320 0.41513029 0.23516188 0.41739268 0.91457216 0.23514654 0.41738821 0.66561786 0.23538523 0.16707491 0.91520104 0.23502524 0.66660421 0.66541303 0.23522541 0.48253359 0.35551244 0.32820244 0.40144248 0.51230871 0.31773424 0.25201713 0.43579931 0.32281545 0.08713083 0.52094592 0.32036109 0.39708474 0.44105352 0.33598990 0.16707988 0.42986237 0.31461256 0.53746073 0.46102827 0.40397251 0.28990388 0.58834060 0.42726918 0.40431019 0.47219677 0.40998800 position of ions in cartesian coordinates (Angst): 11.07924536 6.39806129 29.05204580 9.69363670 8.79803738 29.05138951 8.30804889 6.39817727 29.05178491 6.92187114 8.79861117 29.05055687 12.46542766 3.99740675 0.00149707 11.07956961 1.59742096 29.05194586 9.69384016 3.99730901 29.05129828 2.76453928 1.59749403 0.00196656 15.23669935 8.79863431 29.05053304 13.85079950 6.39786138 0.00003167 12.46522826 8.79817324 29.05119428 5.53578896 6.39810008 29.05147579 8.30792778 1.59674789 29.05166551 6.92181272 3.99716364 29.05138486 5.53577922 1.59683287 0.00110428 4.14975579 3.99720032 0.00152612 12.46537893 7.19734565 2.26825588 11.08008182 4.79731771 2.26856848 9.69401189 7.19754642 2.26886220 13.85207383 4.79693010 2.27151963 11.07945812 9.59783610 2.26853624 4.15084714 2.39779769 2.27300944 8.30859131 9.59849198 2.26794531 12.46797954 2.39811330 2.27157192 8.30809646 4.79697139 2.26656561 6.92220658 7.19811320 2.26643575 5.53610289 4.79714316 2.26825414 15.23698335 7.19731541 2.26682214 9.69446873 2.39709217 2.26821869 13.85120749 9.59848516 2.26797000 6.92108276 2.39722035 2.26833839 16.62361499 9.59936313 2.26675561 5.52667837 3.19568244 4.54175834 4.15240550 5.58733515 4.54507292 2.77829884 3.19952709 4.56029813 12.46558005 5.59350069 4.52972657 6.92714070 0.79371038 4.52328013 11.08373633 7.99308187 4.52678066 4.15117797 0.78814649 4.52839510 13.85633319 7.99524816 4.52038273 9.69562537 5.58979900 4.52920217 8.31426272 3.18614082 4.51480990 6.92724846 5.59826554 4.51918723 11.08561956 3.18979795 4.52295823 8.30836780 7.99415330 4.52633354 1.37958963 0.79543223 4.52303551 5.53492801 7.99923079 4.51599233 9.69677143 0.79245575 4.53184798 6.94488118 3.98461472 6.78081248 5.54656999 1.56416825 6.82109451 4.14626397 3.98354079 6.89260760 8.31467510 1.58229768 6.83844723 5.55087452 6.40977679 6.81061763 15.24055659 8.79021145 6.83137122 13.84237357 6.40471093 6.82370313 12.47029985 8.78634568 6.82992006 2.75875192 1.56576594 6.82687159 12.44654545 3.98907185 6.82955661 11.08168915 1.58542451 6.83297550 9.70190604 3.98588884 6.83201938 9.69747587 8.78129844 6.83157372 8.31736061 6.39095452 6.83850824 6.92571397 8.78733666 6.82804966 11.07925800 6.38898783 6.83386508 7.32056705 3.41346585 9.53507189 7.29071030 4.91895104 9.23094545 5.20992037 4.18434320 9.37856685 3.85384843 5.00188153 9.30726177 6.84739689 4.23479170 9.76131637 4.23531845 4.12733945 9.14025312 8.51446048 4.42658000 11.73637504 6.47557198 5.64897405 12.41319945 7.10014578 4.53381476 11.91113952 -------------------------------------------------------------------------------------------------------- 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 4752 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4227330E+04 (-0.2539078E+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 266, dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem Tr[quadrupol] -14409.916094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64112758 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400581.91862709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68318882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00230372 eigenvalues EBANDS = 2454.90272021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.32954011 eV energy without entropy = 4227.33184383 energy(sigma->0) = 4227.33030802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331727E+04 (-0.3934442E+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 266, dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem Tr[quadrupol] -14409.916094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64112758 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400581.91862709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68318882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00383212 eigenvalues EBANDS = -1876.83039426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.39743852 eV energy without entropy = -104.40127064 energy(sigma->0) = -104.39871589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.3217420E+03 (-0.3012957E+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 266, dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem Tr[quadrupol] -14409.916094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64112758 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400581.91862709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68318882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01330211 eigenvalues EBANDS = -2198.58183684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.13941111 eV energy without entropy = -426.15271323 energy(sigma->0) = -426.14384515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8375299E+01 (-0.8274304E+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 266, dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem Tr[quadrupol] -14409.916094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64112758 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400581.91862709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68318882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01732281 eigenvalues EBANDS = -2206.96115631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.51470988 eV energy without entropy = -434.53203269 energy(sigma->0) = -434.52048415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2889766E+00 (-0.2882516E+00) number of electron 674.0000012 magnetization 69.7961127 augmentation part 188.7625145 magnetization 54.5789420 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000161 electrons x Angstroem Tr[quadrupol] -14409.916094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10324E+02 rms(broyden)= 0.10324E+02 rms(prec ) = 0.10388E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64112758 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400581.91862709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68318882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01766266 eigenvalues EBANDS = -2207.25047272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80368645 eV energy without entropy = -434.82134910 energy(sigma->0) = -434.80957400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.5592158E+02 (-0.1101401E+02) number of electron 674.0000013 magnetization 66.3419932 augmentation part 198.5204105 magnetization 48.3666592 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.196900 electrons x Angstroem Tr[quadrupol] -14400.651909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001134 eV added-field ion interaction 8.836206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69533E+01 rms(broyden)= 0.69531E+01 rms(prec ) = 0.71791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.48725964 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399856.26437743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.19757396 PAW double counting = 52381.86198775 -50673.39076261 entropy T*S EENTRO = 0.00146574 eigenvalues EBANDS = -2803.94676648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.88210881 eV energy without entropy = -378.88357456 energy(sigma->0) = -378.88259740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) :-0.2007129E+03 (-0.2302895E+02) number of electron 674.0000012 magnetization 64.1622958 augmentation part 190.6697134 magnetization 45.8136785 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.390804 electrons x Angstroem Tr[quadrupol] -14415.250813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.336363 eV added-field ion interaction -121.817323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10698E+02 rms(broyden)= 0.10698E+02 rms(prec ) = 0.13122E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8449 1.3880 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.49850124 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400621.37827644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.71202398 PAW double counting = 58020.93225205 -56359.72430095 entropy T*S EENTRO = 0.00547392 eigenvalues EBANDS = -2047.81220572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -579.59502133 eV energy without entropy = -579.60049524 energy(sigma->0) = -579.59684597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) : 0.5635456E+02 (-0.1140145E+02) number of electron 674.0000013 magnetization 62.5462068 augmentation part 198.3619119 magnetization 48.7849704 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 3.775596 electrons x Angstroem Tr[quadrupol] -14418.471328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.417037 eV added-field ion interaction 158.171180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90060E+01 rms(broyden)= 0.90050E+01 rms(prec ) = 0.11171E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 1.6390 0.4449 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1511.40633096 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400165.86854232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11198505 PAW double counting = 60853.61934554 -59223.21650933 entropy T*S EENTRO = 0.00235552 eigenvalues EBANDS = -2698.46694112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.24046509 eV energy without entropy = -523.24282062 energy(sigma->0) = -523.24125027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.1289608E+03 (-0.4613973E+01) number of electron 674.0000013 magnetization 60.2252370 augmentation part 201.7002325 magnetization 46.3455534 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.889446 electrons x Angstroem Tr[quadrupol] -14405.029913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023144 eV added-field ion interaction -31.954055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40846E+01 rms(broyden)= 0.40833E+01 rms(prec ) = 0.54358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7889 1.9300 0.6918 0.3955 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.67498816 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399927.19173643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.57531419 PAW double counting = 62313.13756618 -60698.01995723 entropy T*S EENTRO = -0.01436261 eigenvalues EBANDS = -2604.61298663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.27966378 eV energy without entropy = -394.26530118 energy(sigma->0) = -394.27487625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.2809022E+02 (-0.4532546E+01) number of electron 674.0000013 magnetization 58.6467154 augmentation part 199.6338805 magnetization 44.3191550 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.195809 electrons x Angstroem Tr[quadrupol] -14421.619071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041834 eV added-field ion interaction 39.392529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56554E+01 rms(broyden)= 0.56551E+01 rms(prec ) = 0.73186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.1016 0.7737 0.3369 0.3369 0.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.00288316 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400302.66846126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.56535136 PAW double counting = 62814.51029499 -61196.76408579 entropy T*S EENTRO = -0.00743842 eigenvalues EBANDS = -2330.17993452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.36987988 eV energy without entropy = -422.36244146 energy(sigma->0) = -422.36740040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9670 total energy-change (2. order) : 0.4297576E+02 (-0.1091789E+01) number of electron 674.0000013 magnetization 57.8576299 augmentation part 200.7028617 magnetization 43.3647926 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.204291 electrons x Angstroem Tr[quadrupol] -14416.383663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction -2.463097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26783E+01 rms(broyden)= 0.26782E+01 rms(prec ) = 0.30365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.8780 0.7739 0.7739 0.2852 0.2852 0.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18786991 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400252.88286603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99015830 PAW double counting = 63308.54899188 -61694.89435706 entropy T*S EENTRO = 0.00796771 eigenvalues EBANDS = -2292.52339930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.39412398 eV energy without entropy = -379.40209169 energy(sigma->0) = -379.39677988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.3597090E+01 (-0.6057880E+00) number of electron 674.0000013 magnetization 56.7229654 augmentation part 200.9929991 magnetization 39.9261864 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.084227 electrons x Angstroem Tr[quadrupol] -14412.671778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 0.764203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21084E+01 rms(broyden)= 0.21083E+01 rms(prec ) = 0.25971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6508 1.9753 0.6996 0.6996 0.4969 0.2777 0.2777 0.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41618273 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400166.59176454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.34542414 PAW double counting = 62855.40889700 -61234.93734234 entropy T*S EENTRO = -0.00311530 eigenvalues EBANDS = -2387.60682632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79703402 eV energy without entropy = -375.79391872 energy(sigma->0) = -375.79599559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.2761151E+01 (-0.2723941E+00) number of electron 674.0000013 magnetization 55.1574367 augmentation part 200.9573795 magnetization 39.6676480 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.018177 electrons x Angstroem Tr[quadrupol] -14410.907108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.110692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15623E+01 rms(broyden)= 0.15623E+01 rms(prec ) = 0.16901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6546 2.0959 0.7487 0.7487 0.7042 0.2884 0.2884 0.1288 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76287027 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400128.66746374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.97174331 PAW double counting = 63009.41439903 -61389.37110037 entropy T*S EENTRO = -0.00854807 eigenvalues EBANDS = -2423.83159587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.55818484 eV energy without entropy = -378.54963676 energy(sigma->0) = -378.55533548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.1946092E+01 (-0.1212433E+00) number of electron 674.0000013 magnetization 52.5478669 augmentation part 200.8871825 magnetization 36.2365088 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.042963 electrons x Angstroem Tr[quadrupol] -14410.544750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -0.774367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10876E+01 rms(broyden)= 0.10876E+01 rms(prec ) = 0.11853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6661 2.1474 0.8239 0.8239 0.6425 0.6425 0.2844 0.2844 0.1288 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87776685 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400130.60079539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.58070505 PAW double counting = 63293.88460638 -61676.21190953 entropy T*S EENTRO = -0.00359953 eigenvalues EBANDS = -2418.20256149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.50427705 eV energy without entropy = -380.50067752 energy(sigma->0) = -380.50307721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.3809689E+01 (-0.8752720E-01) number of electron 674.0000013 magnetization 50.1022385 augmentation part 200.7497816 magnetization 33.9195462 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.066003 electrons x Angstroem Tr[quadrupol] -14410.407900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 1.780435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11126E+01 rms(broyden)= 0.11126E+01 rms(prec ) = 0.12840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 2.1521 0.9614 0.9614 0.7268 0.7268 0.5331 0.2821 0.2821 0.1288 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43249496 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400146.85311381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.59544643 PAW double counting = 63369.91344619 -61752.47499863 entropy T*S EENTRO = -0.00875310 eigenvalues EBANDS = -2406.08999895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31396630 eV energy without entropy = -384.30521320 energy(sigma->0) = -384.31104860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10758 total energy-change (2. order) :-0.2981498E+01 (-0.1082647E+00) number of electron 674.0000013 magnetization 47.2338689 augmentation part 200.4670596 magnetization 31.8815829 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.208742 electrons x Angstroem Tr[quadrupol] -14410.708392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction 6.253609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96858E+00 rms(broyden)= 0.96854E+00 rms(prec ) = 0.10618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.0207 1.7448 0.6846 0.6846 0.7850 0.7850 0.2850 0.2850 0.1288 0.2404 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90452184 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400170.68344616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.06429473 PAW double counting = 63312.35441714 -61693.68303836 entropy T*S EENTRO = -0.00569730 eigenvalues EBANDS = -2389.41802700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29546450 eV energy without entropy = -387.28976720 energy(sigma->0) = -387.29356540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3800157E+01 (-0.1018887E+00) number of electron 674.0000013 magnetization 45.0557849 augmentation part 200.2840940 magnetization 30.3162667 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.257928 electrons x Angstroem Tr[quadrupol] -14410.563467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001946 eV added-field ion interaction 8.496696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69387E+00 rms(broyden)= 0.69386E+00 rms(prec ) = 0.75881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 2.0500 2.0500 0.6687 0.6687 0.7807 0.7807 0.4728 0.2844 0.2844 0.1288 0.2609 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14693739 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400181.63454132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.67177599 PAW double counting = 63198.67435179 -61578.38602515 entropy T*S EENTRO = -0.00318180 eigenvalues EBANDS = -2383.73644923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09562171 eV energy without entropy = -391.09243991 energy(sigma->0) = -391.09456111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.2909368E+01 (-0.5686563E-01) number of electron 674.0000013 magnetization 42.0097320 augmentation part 200.2641854 magnetization 27.9763468 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.286730 electrons x Angstroem Tr[quadrupol] -14410.715051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002405 eV added-field ion interaction 15.433970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59828E+00 rms(broyden)= 0.59827E+00 rms(prec ) = 0.62936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.1566 2.1566 0.8432 0.8432 0.7138 0.7138 0.5574 0.3730 0.2824 0.2824 0.1288 0.2319 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.08375245 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400178.71238963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64088686 PAW double counting = 63107.94081503 -61486.71168812 entropy T*S EENTRO = -0.01280772 eigenvalues EBANDS = -2395.40506871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00498925 eV energy without entropy = -393.99218152 energy(sigma->0) = -394.00072001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11605 total energy-change (2. order) :-0.3734505E+01 (-0.9006609E-01) number of electron 674.0000013 magnetization 40.0254170 augmentation part 200.2563253 magnetization 27.3518910 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.335211 electrons x Angstroem Tr[quadrupol] -14410.941609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003287 eV added-field ion interaction 20.043857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60642E+00 rms(broyden)= 0.60641E+00 rms(prec ) = 0.63316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1333 2.1333 0.9306 0.9306 0.7327 0.7327 0.5193 0.5193 0.2829 0.2829 0.1288 0.2322 0.2322 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.69275698 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400177.34300042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.09012431 PAW double counting = 63024.43607555 -61402.44399357 entropy T*S EENTRO = -0.01621318 eigenvalues EBANDS = -2403.32675483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.73949455 eV energy without entropy = -397.72328137 energy(sigma->0) = -397.73409016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.1591403E+01 (-0.3388700E-01) number of electron 674.0000013 magnetization 36.9692590 augmentation part 200.2500828 magnetization 25.0632231 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.351096 electrons x Angstroem Tr[quadrupol] -14411.083450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003606 eV added-field ion interaction 19.946157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53943E+00 rms(broyden)= 0.53943E+00 rms(prec ) = 0.56841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 2.1715 2.1715 1.2553 1.2553 0.7395 0.7395 0.6509 0.6509 0.3723 0.2839 0.2839 0.1288 0.2580 0.2045 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.59473866 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400178.98599746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.98021207 PAW double counting = 63004.66345739 -61382.56232527 entropy T*S EENTRO = -0.01820558 eigenvalues EBANDS = -2402.17428767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.33089725 eV energy without entropy = -399.31269167 energy(sigma->0) = -399.32482872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) :-0.2545622E+01 (-0.6912995E-01) number of electron 674.0000013 magnetization 26.4690010 augmentation part 200.1922131 magnetization 15.7352665 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.328678 electrons x Angstroem Tr[quadrupol] -14411.141325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003160 eV added-field ion interaction 16.711297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49177E+00 rms(broyden)= 0.49176E+00 rms(prec ) = 0.50400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 4.7489 2.3562 1.3530 1.3530 0.8408 0.7100 0.7100 0.5824 0.5824 0.1288 0.2836 0.2836 0.3328 0.2454 0.2044 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.36032444 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400184.28231283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.12211229 PAW double counting = 62983.16265223 -61360.96576948 entropy T*S EENTRO = -0.01288261 eigenvalues EBANDS = -2394.43215387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.87651921 eV energy without entropy = -401.86363660 energy(sigma->0) = -401.87222501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14475 total energy-change (2. order) :-0.5877546E+01 (-0.4839488E+00) number of electron 674.0000013 magnetization 20.0320371 augmentation part 199.9813681 magnetization 12.9682976 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.233245 electrons x Angstroem Tr[quadrupol] -14411.212442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction 7.683592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65246E+00 rms(broyden)= 0.65244E+00 rms(prec ) = 0.71699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 7.6524 2.2904 1.4579 1.4579 0.8701 0.7235 0.7235 0.5974 0.5974 0.3907 0.2835 0.2835 0.1288 0.2898 0.2471 0.2030 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33418836 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400188.58586809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.53205483 PAW double counting = 62748.20314808 -61123.94211200 entropy T*S EENTRO = -0.01765227 eigenvalues EBANDS = -2385.44933515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.75406564 eV energy without entropy = -407.73641337 energy(sigma->0) = -407.74818155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13347 total energy-change (2. order) :-0.1539509E+01 (-0.1466025E+00) number of electron 674.0000013 magnetization 17.3126567 augmentation part 199.8545274 magnetization 13.0078862 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.185321 electrons x Angstroem Tr[quadrupol] -14411.659667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 4.446086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64667E+00 rms(broyden)= 0.64666E+00 rms(prec ) = 0.68568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 8.5188 2.2801 1.5273 1.5273 0.7279 0.7279 0.8359 0.6159 0.6159 0.3804 0.2833 0.2833 0.1288 0.2601 0.2601 0.2006 0.2084 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09726869 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400194.12079225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.63186204 PAW double counting = 62651.42707523 -61026.58449586 entropy T*S EENTRO = -0.02788906 eigenvalues EBANDS = -2377.88811427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29357488 eV energy without entropy = -409.26568582 energy(sigma->0) = -409.28427852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.1208258E+01 (-0.1876888E-01) number of electron 674.0000013 magnetization 16.2004205 augmentation part 199.8206374 magnetization 13.1265655 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.151592 electrons x Angstroem Tr[quadrupol] -14412.250940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000672 eV added-field ion interaction 4.541466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59058E+00 rms(broyden)= 0.59057E+00 rms(prec ) = 0.61589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 8.8668 2.2817 1.5662 1.5662 0.7302 0.7302 0.8159 0.6328 0.6328 0.3526 0.2837 0.2837 0.1288 0.2647 0.2647 0.2372 0.2260 0.2005 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19298090 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400195.76592595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41406269 PAW double counting = 62633.87577217 -61009.20243283 entropy T*S EENTRO = -0.02071428 eigenvalues EBANDS = -2376.16708654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50183323 eV energy without entropy = -410.48111895 energy(sigma->0) = -410.49492847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.8781072E+00 (-0.4122309E-02) number of electron 674.0000013 magnetization 12.0524304 augmentation part 199.8256324 magnetization 9.4058245 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.133849 electrons x Angstroem Tr[quadrupol] -14412.398071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction 4.409274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57606E+00 rms(broyden)= 0.57605E+00 rms(prec ) = 0.60001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 10.5937 2.2857 1.6766 1.6766 0.8409 0.7492 0.7492 0.6337 0.6337 0.5757 0.5757 0.3642 0.2836 0.2836 0.1288 0.2881 0.2470 0.2030 0.2011 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.06093755 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400194.21699217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50707217 PAW double counting = 62623.92114251 -60999.35009534 entropy T*S EENTRO = -0.01478540 eigenvalues EBANDS = -2377.45873036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37994044 eV energy without entropy = -411.36515504 energy(sigma->0) = -411.37501197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12449 total energy-change (2. order) :-0.7893703E+00 (-0.2298081E-01) number of electron 674.0000013 magnetization 6.5015617 augmentation part 199.8635462 magnetization 4.7496981 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.089342 electrons x Angstroem Tr[quadrupol] -14412.556616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 2.943121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55705E+00 rms(broyden)= 0.55705E+00 rms(prec ) = 0.59018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 13.4487 2.1626 1.9087 1.9087 0.9015 0.8730 0.8730 0.7039 0.7039 0.5947 0.5947 0.4125 0.2836 0.2836 0.1288 0.3225 0.2593 0.2447 0.2030 0.2012 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59507533 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400184.52469592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70801167 PAW double counting = 62564.42974666 -60939.97818448 entropy T*S EENTRO = 0.00288793 eigenvalues EBANDS = -2385.57366256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16931076 eV energy without entropy = -412.17219869 energy(sigma->0) = -412.17027340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12403 total energy-change (2. order) :-0.4072933E+00 (-0.1835515E-01) number of electron 674.0000013 magnetization 6.8170808 augmentation part 199.9492609 magnetization 5.9554951 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.057785 electrons x Angstroem Tr[quadrupol] -14412.787760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 1.903560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45585E+00 rms(broyden)= 0.45584E+00 rms(prec ) = 0.49636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 14.1656 2.0944 1.9986 1.9986 0.9223 0.9223 0.8931 0.7133 0.7133 0.6164 0.6164 0.3997 0.3997 0.2837 0.2837 0.1288 0.3204 0.2528 0.2418 0.2030 0.2010 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55565023 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400167.65818596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89229613 PAW double counting = 62561.62601201 -60938.21511496 entropy T*S EENTRO = 0.00180180 eigenvalues EBANDS = -2399.95057386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57660402 eV energy without entropy = -412.57840582 energy(sigma->0) = -412.57720462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) :-0.7826203E+00 (-0.5586839E-02) number of electron 674.0000013 magnetization 6.0482189 augmentation part 199.9485978 magnetization 5.0824428 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.082292 electrons x Angstroem Tr[quadrupol] -14412.696452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 2.710878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39530E+00 rms(broyden)= 0.39530E+00 rms(prec ) = 0.44670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 15.7450 2.0975 2.0933 2.0933 1.0404 1.0404 0.7277 0.7277 0.7693 0.6971 0.6971 0.4781 0.4781 0.2837 0.2837 0.3477 0.1288 0.2942 0.2475 0.2343 0.2028 0.2011 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36286730 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400160.36527474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94848992 PAW double counting = 62642.52829128 -61020.07839949 entropy T*S EENTRO = 0.00310210 eigenvalues EBANDS = -2406.92981128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35922430 eV energy without entropy = -413.36232640 energy(sigma->0) = -413.36025834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.8716964E+00 (-0.5035851E-02) number of electron 674.0000013 magnetization 3.7982746 augmentation part 199.9965165 magnetization 2.9895451 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097198 electrons x Angstroem Tr[quadrupol] -14412.380689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 3.201924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38592E+00 rms(broyden)= 0.38592E+00 rms(prec ) = 0.44386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 18.8396 2.3056 2.3056 2.0910 1.2092 1.2092 0.7289 0.7289 0.7931 0.7931 0.6434 0.5343 0.5343 0.3737 0.2836 0.2836 0.1288 0.3089 0.2529 0.2432 0.2031 0.2009 0.1947 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.85383484 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400142.77037515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87826077 PAW double counting = 62674.03262467 -61052.25497665 entropy T*S EENTRO = 0.00724247 eigenvalues EBANDS = -2424.14904225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23092071 eV energy without entropy = -414.23816318 energy(sigma->0) = -414.23333487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.7337071E+00 (-0.7669238E-02) number of electron 674.0000013 magnetization 2.2368490 augmentation part 200.1005141 magnetization 1.7477603 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.089912 electrons x Angstroem Tr[quadrupol] -14411.734928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 2.961894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25844E+00 rms(broyden)= 0.25843E+00 rms(prec ) = 0.29210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 21.9371 2.4780 2.4780 1.8473 1.4316 1.4316 0.8384 0.8384 0.7217 0.7217 0.6418 0.5550 0.5550 0.4214 0.2836 0.2836 0.3422 0.1288 0.2975 0.2482 0.2366 0.2029 0.2011 0.1641 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61384510 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400108.77894481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73071092 PAW double counting = 62690.54158393 -61069.61516202 entropy T*S EENTRO = 0.00411083 eigenvalues EBANDS = -2456.63228234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96462778 eV energy without entropy = -414.96873862 energy(sigma->0) = -414.96599806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.5810925E+00 (-0.4546945E-02) number of electron 674.0000013 magnetization 2.2599167 augmentation part 200.1687372 magnetization 2.0610809 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.086366 electrons x Angstroem Tr[quadrupol] -14411.437387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 5.164218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17168E+00 rms(broyden)= 0.17167E+00 rms(prec ) = 0.19553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 22.2556 2.5846 2.5846 1.5834 1.5834 1.5552 0.8615 0.8615 0.7182 0.7182 0.6425 0.5674 0.5674 0.3979 0.3979 0.2836 0.2836 0.1288 0.3058 0.2989 0.2456 0.2394 0.2028 0.2011 0.1640 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81618779 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400083.13725105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84586134 PAW double counting = 62716.66517282 -61096.38329799 entropy T*S EENTRO = 0.00418067 eigenvalues EBANDS = -2483.52808444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54572025 eV energy without entropy = -415.54990092 energy(sigma->0) = -415.54711381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.3989559E+00 (-0.9580808E-03) number of electron 674.0000013 magnetization 2.4899914 augmentation part 200.1747780 magnetization 2.2804845 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.104240 electrons x Angstroem Tr[quadrupol] -14411.012430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 4.366921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15931E+00 rms(broyden)= 0.15931E+00 rms(prec ) = 0.19261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 22.4636 2.7145 2.7145 1.6802 1.6802 1.4665 0.8675 0.8675 0.7172 0.7172 0.6689 0.6689 0.6385 0.4838 0.4838 0.3623 0.2836 0.2836 0.1288 0.3142 0.2760 0.2478 0.2359 0.2029 0.2012 0.1640 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01879114 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400074.16462438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38368513 PAW double counting = 62745.47553167 -61125.43415812 entropy T*S EENTRO = 0.00316718 eigenvalues EBANDS = -2491.39857939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94467617 eV energy without entropy = -415.94784335 energy(sigma->0) = -415.94573189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.2134366E+00 (-0.8293240E-03) number of electron 674.0000013 magnetization 2.4995479 augmentation part 200.1799372 magnetization 2.2153825 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.128995 electrons x Angstroem Tr[quadrupol] -14410.495024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction 4.249365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14720E+00 rms(broyden)= 0.14720E+00 rms(prec ) = 0.17467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 22.7620 2.7656 2.7656 1.7457 1.7457 1.4688 0.8628 0.8628 0.7226 0.7226 0.7670 0.7670 0.6250 0.5063 0.5063 0.3772 0.2836 0.2836 0.1288 0.3178 0.2871 0.2480 0.2358 0.2029 0.2011 0.2164 0.1640 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90106559 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400061.65812786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14051866 PAW double counting = 62766.39401121 -61146.44629808 entropy T*S EENTRO = 0.00211819 eigenvalues EBANDS = -2503.66291111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15811281 eV energy without entropy = -416.16023100 energy(sigma->0) = -416.15881887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.1032856E+00 (-0.7519806E-03) number of electron 674.0000013 magnetization 2.1366203 augmentation part 200.1871817 magnetization 1.8241134 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.153098 electrons x Angstroem Tr[quadrupol] -14409.900099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000686 eV added-field ion interaction 4.129810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11933E+00 rms(broyden)= 0.11933E+00 rms(prec ) = 0.13639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 23.2170 2.7188 2.7188 1.8190 1.8190 1.6036 0.9415 0.9415 0.7244 0.7244 0.8140 0.8140 0.6046 0.5265 0.5265 0.4377 0.2836 0.2836 0.3561 0.1288 0.3107 0.2744 0.2472 0.2373 0.2029 0.2011 0.1640 0.1686 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78131153 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400046.53288701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99832979 PAW double counting = 62776.96578786 -61157.03597937 entropy T*S EENTRO = 0.00226655 eigenvalues EBANDS = -2518.61173842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26139846 eV energy without entropy = -416.26366500 energy(sigma->0) = -416.26215397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.9004999E-01 (-0.5448088E-03) number of electron 674.0000013 magnetization 1.4679661 augmentation part 200.1983503 magnetization 1.2058698 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.172371 electrons x Angstroem Tr[quadrupol] -14409.600485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000869 eV added-field ion interaction 8.249714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91838E-01 rms(broyden)= 0.91836E-01 rms(prec ) = 0.10086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 23.6988 2.4146 2.3094 2.3094 1.9623 1.9623 1.0454 1.0454 0.8183 0.8183 0.7226 0.7226 0.5897 0.5507 0.5507 0.4616 0.3821 0.2836 0.2836 0.1288 0.3341 0.3055 0.2717 0.2472 0.2361 0.2029 0.2012 0.1640 0.1704 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.90103275 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400030.79421888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85964791 PAW double counting = 62774.20077308 -61154.21488787 entropy T*S EENTRO = 0.00159684 eigenvalues EBANDS = -2538.47690287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35144844 eV energy without entropy = -416.35304528 energy(sigma->0) = -416.35198072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.1048412E+00 (-0.4721529E-03) number of electron 674.0000013 magnetization 1.1696286 augmentation part 200.2101681 magnetization 1.0284802 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.195580 electrons x Angstroem Tr[quadrupol] -14409.190559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001119 eV added-field ion interaction 11.111119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68583E-01 rms(broyden)= 0.68582E-01 rms(prec ) = 0.75686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 23.8740 2.8522 2.3860 2.3860 1.9895 1.9895 1.0915 1.0915 0.8425 0.8425 0.7215 0.7215 0.5719 0.5719 0.5970 0.5036 0.5036 0.3797 0.2836 0.2836 0.1288 0.3177 0.2913 0.2579 0.2474 0.2365 0.2029 0.2011 0.1704 0.1640 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.76218752 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400014.86137139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70705226 PAW double counting = 62761.91284009 -61141.78474292 entropy T*S EENTRO = 0.00150727 eigenvalues EBANDS = -2557.36527309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45628966 eV energy without entropy = -416.45779693 energy(sigma->0) = -416.45679208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10881 total energy-change (2. order) :-0.8685147E-01 (-0.3707411E-03) number of electron 674.0000013 magnetization 0.9402638 augmentation part 200.2074832 magnetization 0.8423469 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.213545 electrons x Angstroem Tr[quadrupol] -14408.704283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001334 eV added-field ion interaction 12.131714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55655E-01 rms(broyden)= 0.55654E-01 rms(prec ) = 0.58698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 23.9811 2.7961 2.6690 2.6690 2.0279 2.0279 1.1676 1.1676 0.8396 0.8396 0.7217 0.7217 0.6287 0.6287 0.6155 0.5512 0.5512 0.4219 0.2836 0.2836 0.3453 0.1288 0.3099 0.2812 0.2524 0.2463 0.2363 0.2029 0.2011 0.1702 0.1640 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78256748 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -400001.59977391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61898883 PAW double counting = 62758.86875164 -61138.58356102 entropy T*S EENTRO = 0.00210372 eigenvalues EBANDS = -2571.80372847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54314113 eV energy without entropy = -416.54524484 energy(sigma->0) = -416.54384236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.9467320E-01 (-0.4407627E-03) number of electron 674.0000013 magnetization 0.6205096 augmentation part 200.2008637 magnetization 0.5487096 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.232165 electrons x Angstroem Tr[quadrupol] -14408.091482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction 11.804192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55831E-01 rms(broyden)= 0.55829E-01 rms(prec ) = 0.59657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 24.1533 3.1153 2.6084 2.6084 2.1811 2.1811 1.2831 1.2831 0.7216 0.7216 0.8423 0.8423 0.6745 0.6656 0.6656 0.5577 0.5577 0.4980 0.3644 0.2836 0.2836 0.1288 0.3144 0.2975 0.2627 0.2468 0.2364 0.2029 0.2011 0.2184 0.1702 0.1640 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.45480258 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399987.31381142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53618747 PAW double counting = 62762.45361647 -61142.02998542 entropy T*S EENTRO = 0.00253934 eigenvalues EBANDS = -2585.91267395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63781432 eV energy without entropy = -416.64035367 energy(sigma->0) = -416.63866077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.2560445E-01 (-0.3823881E-03) number of electron 674.0000013 magnetization 0.2198845 augmentation part 200.2035294 magnetization 0.1974004 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.240558 electrons x Angstroem Tr[quadrupol] -14407.615255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction 10.795441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56660E-01 rms(broyden)= 0.56659E-01 rms(prec ) = 0.60776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 24.3088 3.9933 2.4830 2.4830 2.4918 1.8904 1.8904 0.9706 0.9706 0.8550 0.8550 0.7216 0.7216 0.6194 0.6023 0.6023 0.5586 0.5586 0.3837 0.2836 0.2836 0.3351 0.1288 0.3066 0.2817 0.2520 0.2465 0.2364 0.2029 0.2011 0.1640 0.1662 0.1701 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44593614 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399975.63669441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49341100 PAW double counting = 62766.83689524 -61146.40616379 entropy T*S EENTRO = 0.00257073 eigenvalues EBANDS = -2596.57088429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66341878 eV energy without entropy = -416.66598950 energy(sigma->0) = -416.66427568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.2216317E-01 (-0.5758188E-03) number of electron 674.0000013 magnetization 0.2244573 augmentation part 200.2106957 magnetization 0.2623841 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.247907 electrons x Angstroem Tr[quadrupol] -14407.174922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction 10.385586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41355E-01 rms(broyden)= 0.41354E-01 rms(prec ) = 0.46686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 24.3333 5.4065 2.5666 2.5666 2.5028 1.8997 1.8997 1.0911 1.0911 0.8406 0.8406 0.7217 0.7217 0.7488 0.6321 0.6321 0.5541 0.5541 0.5080 0.3739 0.2836 0.2836 0.1288 0.3206 0.3078 0.2754 0.2488 0.2463 0.2363 0.2029 0.2011 0.1703 0.1640 0.1679 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.03597614 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399963.21289775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43136785 PAW double counting = 62772.85464143 -61152.49663468 entropy T*S EENTRO = 0.00266293 eigenvalues EBANDS = -2608.47220847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68558195 eV energy without entropy = -416.68824487 energy(sigma->0) = -416.68646959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12354 total energy-change (2. order) :-0.9670077E-01 (-0.8637012E-03) number of electron 674.0000013 magnetization 0.1954463 augmentation part 200.2108933 magnetization 0.2054071 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.244451 electrons x Angstroem Tr[quadrupol] -14406.776990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction 9.511433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28992E-01 rms(broyden)= 0.28991E-01 rms(prec ) = 0.30311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 24.4438 6.5344 2.6837 2.6837 2.3512 1.9198 1.9198 1.1268 1.1268 0.7217 0.7217 0.8380 0.8380 0.7700 0.6847 0.6847 0.5546 0.5546 0.5427 0.2836 0.2836 0.3939 0.3679 0.1288 0.3146 0.3061 0.2750 0.2487 0.2463 0.2363 0.2029 0.2011 0.1640 0.1703 0.1657 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16187207 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399953.52651572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32538199 PAW double counting = 62777.81956107 -61157.50708873 entropy T*S EENTRO = 0.00196183 eigenvalues EBANDS = -2617.22896584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78228272 eV energy without entropy = -416.78424455 energy(sigma->0) = -416.78293667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.6324263E-01 (-0.4976034E-03) number of electron 674.0000013 magnetization 0.0009931 augmentation part 200.2079335 magnetization 0.0004120 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.234302 electrons x Angstroem Tr[quadrupol] -14406.537997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001606 eV added-field ion interaction 8.417500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29794E-01 rms(broyden)= 0.29793E-01 rms(prec ) = 0.36373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 24.6808 7.5278 2.8811 2.8811 2.2817 1.8954 1.8954 1.1777 1.1777 1.0597 0.8314 0.8314 0.7218 0.7218 0.6763 0.6763 0.5581 0.5581 0.5395 0.5364 0.3737 0.2836 0.2836 0.1288 0.3271 0.3105 0.2949 0.2714 0.2488 0.2456 0.2363 0.2029 0.2011 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.06808130 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399948.30617482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26545097 PAW double counting = 62775.33331403 -61155.00255818 entropy T*S EENTRO = 0.00188746 eigenvalues EBANDS = -2621.37703671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84552535 eV energy without entropy = -416.84741281 energy(sigma->0) = -416.84615450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11664 total energy-change (2. order) :-0.6157122E-01 (-0.4187757E-03) number of electron 674.0000013 magnetization -0.1421157 augmentation part 200.2080545 magnetization -0.1100300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.218802 electrons x Angstroem Tr[quadrupol] -14406.493588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction 7.860625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24541E-01 rms(broyden)= 0.24540E-01 rms(prec ) = 0.29807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 24.8517 8.6267 2.9875 2.9875 2.3327 1.9396 1.9396 1.3082 1.3082 1.0528 0.8530 0.8530 0.7218 0.7218 0.7231 0.7231 0.5580 0.5580 0.5572 0.5572 0.4050 0.3751 0.2836 0.2836 0.1288 0.3186 0.3074 0.2763 0.2590 0.2463 0.2463 0.2363 0.2029 0.2011 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51141227 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399946.61913515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19537275 PAW double counting = 62770.12755632 -61149.79946835 entropy T*S EENTRO = 0.00188650 eigenvalues EBANDS = -2622.49623152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90709657 eV energy without entropy = -416.90898307 energy(sigma->0) = -416.90772540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12118 total energy-change (2. order) :-0.7772591E-01 (-0.5061223E-03) number of electron 674.0000013 magnetization -0.0455951 augmentation part 200.2066267 magnetization 0.0076653 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.198775 electrons x Angstroem Tr[quadrupol] -14406.493233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction 7.141158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17766E-01 rms(broyden)= 0.17765E-01 rms(prec ) = 0.20177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6040 24.7666 9.4660 2.9784 2.9784 2.6373 1.9643 1.9643 1.4689 1.4689 0.9347 0.9347 0.7218 0.7218 0.8172 0.8172 0.7719 0.5564 0.5564 0.5899 0.5899 0.4855 0.2836 0.2836 0.1288 0.3685 0.3574 0.3105 0.3105 0.2744 0.2029 0.2011 0.2363 0.2504 0.2458 0.2432 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79219017 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399946.21090863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11124017 PAW double counting = 62767.00204313 -61146.69158115 entropy T*S EENTRO = 0.00198772 eigenvalues EBANDS = -2622.16130450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98482248 eV energy without entropy = -416.98681020 energy(sigma->0) = -416.98548505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.6706172E-01 (-0.2093208E-03) number of electron 674.0000013 magnetization 0.0021610 augmentation part 200.2038908 magnetization 0.0290273 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.183060 electrons x Angstroem Tr[quadrupol] -14406.547476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000980 eV added-field ion interaction 6.576586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14305E-01 rms(broyden)= 0.14305E-01 rms(prec ) = 0.16628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6068 24.7218 10.0661 3.0237 3.0237 2.8040 1.9524 1.9524 1.7606 1.4107 1.0199 1.0199 0.7218 0.7218 0.8109 0.8109 0.6628 0.6628 0.6552 0.5569 0.5569 0.5023 0.5023 0.3780 0.2836 0.2836 0.1288 0.3398 0.3164 0.3038 0.2748 0.2029 0.2011 0.2495 0.2465 0.2362 0.2412 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.22779352 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399948.04984507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05551224 PAW double counting = 62767.31136846 -61147.01194035 entropy T*S EENTRO = 0.00191149 eigenvalues EBANDS = -2619.75819510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05188420 eV energy without entropy = -417.05379569 energy(sigma->0) = -417.05252136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.4413300E-01 (-0.7374073E-04) number of electron 674.0000013 magnetization -0.0497750 augmentation part 200.2023303 magnetization -0.0375104 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.172412 electrons x Angstroem Tr[quadrupol] -14406.581110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction 6.194042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12721E-01 rms(broyden)= 0.12721E-01 rms(prec ) = 0.16184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 24.7784 10.7009 3.2029 2.8160 2.8160 2.2927 1.9396 1.9396 1.3591 1.0586 1.0586 0.7218 0.7218 0.8353 0.8353 0.8181 0.8181 0.5557 0.5557 0.5632 0.5632 0.5613 0.2836 0.2836 0.3879 0.3709 0.1288 0.3249 0.3103 0.3017 0.2744 0.2029 0.2011 0.2495 0.2464 0.2362 0.2408 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84536038 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399949.27558535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02201283 PAW double counting = 62766.03235887 -61145.71404005 entropy T*S EENTRO = 0.00200399 eigenvalues EBANDS = -2618.17963847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09601720 eV energy without entropy = -417.09802119 energy(sigma->0) = -417.09668519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.4498739E-01 (-0.7015430E-04) number of electron 674.0000013 magnetization -0.0491443 augmentation part 200.2028988 magnetization -0.0310986 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.162420 electrons x Angstroem Tr[quadrupol] -14406.616091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 5.835078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78449E-02 rms(broyden)= 0.78446E-02 rms(prec ) = 0.94527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6142 24.7537 11.0872 3.6793 2.7655 2.7655 2.5640 1.8984 1.8984 1.1822 1.1822 0.9944 0.9944 0.9943 0.7218 0.7218 0.8240 0.8240 0.5567 0.5567 0.5955 0.5955 0.5390 0.4491 0.3780 0.2836 0.2836 0.1288 0.3492 0.3168 0.3062 0.2879 0.2743 0.2029 0.2011 0.2494 0.2462 0.2362 0.2404 0.1703 0.1640 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.48649402 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399950.22648853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98341260 PAW double counting = 62762.75084398 -61142.39449720 entropy T*S EENTRO = 0.00212352 eigenvalues EBANDS = -2616.91440357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14100459 eV energy without entropy = -417.14312811 energy(sigma->0) = -417.14171243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.1848809E-01 (-0.2255578E-04) number of electron 674.0000013 magnetization -0.0003070 augmentation part 200.2024413 magnetization 0.0151379 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.160392 electrons x Angstroem Tr[quadrupol] -14406.816697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction 9.590631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48607E-02 rms(broyden)= 0.48603E-02 rms(prec ) = 0.50231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 24.6787 11.3122 4.0447 2.8904 2.8904 2.6809 1.9065 1.9065 1.3675 1.3675 1.0203 1.0203 0.7218 0.7218 0.8216 0.8216 0.8636 0.6405 0.6405 0.5568 0.5568 0.5387 0.4873 0.2836 0.2836 0.3909 0.3701 0.1288 0.3292 0.3062 0.3062 0.2754 0.2029 0.2011 0.2563 0.2503 0.2459 0.2362 0.2401 0.1640 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24206555 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399950.72927509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96984042 PAW double counting = 62761.82181530 -61141.44300728 entropy T*S EENTRO = 0.00220160 eigenvalues EBANDS = -2620.19464378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15949268 eV energy without entropy = -417.16169428 energy(sigma->0) = -417.16022655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9169 total energy-change (2. order) :-0.6878144E-02 (-0.1073256E-04) number of electron 674.0000013 magnetization 0.0106183 augmentation part 200.2012549 magnetization 0.0145664 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.157899 electrons x Angstroem Tr[quadrupol] -14406.916188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction 11.325978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32954E-02 rms(broyden)= 0.32952E-02 rms(prec ) = 0.36154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6128 24.6762 11.4530 4.3046 2.9144 2.9144 2.8390 1.9378 1.9378 1.4283 1.4283 1.0530 1.0530 0.8954 0.7218 0.7218 0.8273 0.8273 0.6822 0.6822 0.5565 0.5565 0.5564 0.5203 0.5203 0.2836 0.2836 0.3822 0.3657 0.1288 0.3250 0.3141 0.3031 0.2745 0.2029 0.2011 0.2362 0.2506 0.2483 0.2459 0.2405 0.1640 0.1703 0.1657 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97743653 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.23306238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96909033 PAW double counting = 62762.04450637 -61141.64997937 entropy T*S EENTRO = 0.00222900 eigenvalues EBANDS = -2621.44810191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16637083 eV energy without entropy = -417.16859982 energy(sigma->0) = -417.16711382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8366 total energy-change (2. order) :-0.3053355E-02 (-0.5763504E-05) number of electron 674.0000013 magnetization -0.0090591 augmentation part 200.2011015 magnetization -0.0078507 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.155921 electrons x Angstroem Tr[quadrupol] -14406.944084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000711 eV added-field ion interaction 11.649318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28912E-02 rms(broyden)= 0.28910E-02 rms(prec ) = 0.33088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6294 24.7544 11.5345 4.1187 2.4295 2.0306 2.0306 1.9699 1.6028 1.6028 1.3339 0.9505 0.8120 0.8120 0.7406 0.6234 0.6234 0.5914 0.5914 0.5266 0.4457 0.4109 0.3724 0.3494 0.2023 0.2023 0.1641 0.1657 0.1705 0.1682 0.3214 0.3045 0.3045 0.2013 0.2206 0.2752 0.2397 0.2397 0.2446 0.2446 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30079480 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.51977549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96720674 PAW double counting = 62762.41780870 -61142.02247982 entropy T*S EENTRO = 0.00222862 eigenvalues EBANDS = -2621.48671834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16942418 eV energy without entropy = -417.17165280 energy(sigma->0) = -417.17016705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7701 total energy-change (2. order) :-0.1302745E-02 (-0.3310161E-05) number of electron 674.0000013 magnetization -0.0174342 augmentation part 200.2019870 magnetization -0.0122430 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.154884 electrons x Angstroem Tr[quadrupol] -14406.941731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 11.571854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16544E-02 rms(broyden)= 0.16542E-02 rms(prec ) = 0.18326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6249 24.7705 11.7020 4.2853 2.5203 1.9965 1.9965 1.9578 1.9578 1.3892 1.3892 1.2642 0.8113 0.8113 0.7217 0.7217 0.6272 0.6272 0.5714 0.5109 0.5109 0.4579 0.4113 0.3676 0.2018 0.2018 0.1641 0.1657 0.1705 0.1682 0.3341 0.3122 0.3122 0.2962 0.2014 0.2198 0.2752 0.2406 0.2406 0.2494 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.22334002 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.43685598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96200880 PAW double counting = 62762.80783082 -61142.42416255 entropy T*S EENTRO = 0.00219543 eigenvalues EBANDS = -2621.47659407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17072693 eV energy without entropy = -417.17292235 energy(sigma->0) = -417.17145873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7385 total energy-change (2. order) :-0.9253258E-03 (-0.2237601E-05) number of electron 674.0000013 magnetization -0.0113929 augmentation part 200.2022441 magnetization -0.0047854 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.154461 electrons x Angstroem Tr[quadrupol] -14406.866395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 10.157682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14094E-02 rms(broyden)= 0.14093E-02 rms(prec ) = 0.14727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 24.7570 11.8022 4.4531 2.6095 1.9738 1.9738 2.0869 2.0869 1.3881 1.3881 1.3763 0.8309 0.8309 0.7667 0.7667 0.6315 0.6315 0.5860 0.5108 0.5108 0.4801 0.4343 0.3804 0.3731 0.1992 0.1992 0.1641 0.1657 0.1705 0.1682 0.3288 0.3127 0.3078 0.2013 0.2848 0.2201 0.2751 0.2406 0.2406 0.2494 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80917199 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.36692396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96051782 PAW double counting = 62762.99015361 -61142.60733597 entropy T*S EENTRO = 0.00220709 eigenvalues EBANDS = -2620.13095343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17165225 eV energy without entropy = -417.17385934 energy(sigma->0) = -417.17238795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6355 total energy-change (2. order) :-0.2254782E-03 (-0.9152178E-06) number of electron 674.0000013 magnetization -0.0044601 augmentation part 200.2021531 magnetization 0.0005962 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.154276 electrons x Angstroem Tr[quadrupol] -14406.745252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000696 eV added-field ion interaction 7.844013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92451E-03 rms(broyden)= 0.92430E-03 rms(prec ) = 0.98354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6065 24.7428 11.8607 4.6086 2.7961 1.9668 1.9668 2.1161 2.1161 1.5485 1.3567 1.3567 0.8204 0.8204 0.8593 0.8593 0.6312 0.6312 0.5405 0.5405 0.5918 0.5585 0.4568 0.4164 0.3723 0.3466 0.1992 0.1992 0.1641 0.1657 0.1705 0.1682 0.3231 0.3086 0.3067 0.2013 0.2205 0.2777 0.2753 0.2412 0.2412 0.2493 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49550454 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.40324979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96101527 PAW double counting = 62763.20623490 -61142.82351471 entropy T*S EENTRO = 0.00220621 eigenvalues EBANDS = -2617.78158476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17187773 eV energy without entropy = -417.17408394 energy(sigma->0) = -417.17261313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5029 total energy-change (2. order) :-0.1981683E-04 (-0.3545367E-06) number of electron 674.0000013 magnetization -0.0034372 augmentation part 200.2019813 magnetization -0.0001631 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.154327 electrons x Angstroem Tr[quadrupol] -14406.694363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction 6.925680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60515E-03 rms(broyden)= 0.60483E-03 rms(prec ) = 0.63372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5945 24.7461 11.8856 4.6646 2.9505 1.9717 1.9717 2.1150 2.1150 1.6228 1.3640 1.3213 1.0833 0.8392 0.8392 0.8459 0.6265 0.6265 0.6270 0.6270 0.5435 0.5435 0.4944 0.4546 0.3898 0.3673 0.1936 0.1936 0.1641 0.1657 0.1705 0.1682 0.3402 0.3188 0.3076 0.3076 0.2012 0.2217 0.2757 0.2757 0.2411 0.2411 0.2427 0.2427 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57717093 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.44799313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96171412 PAW double counting = 62763.39152608 -61143.00928425 entropy T*S EENTRO = 0.00220352 eigenvalues EBANDS = -2616.81874542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17189755 eV energy without entropy = -417.17410106 energy(sigma->0) = -417.17263205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4131 total energy-change (2. order) :-0.1176850E-03 (-0.1815711E-06) number of electron 674.0000013 magnetization -0.0036789 augmentation part 200.2019340 magnetization -0.0008970 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.154449 electrons x Angstroem Tr[quadrupol] -14406.666008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 6.470342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54807E-03 rms(broyden)= 0.54773E-03 rms(prec ) = 0.59001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 21.0788 11.7265 4.3519 2.4511 2.0384 2.0384 1.7211 1.5741 1.5741 0.9018 0.9018 0.7641 0.7641 0.7778 0.6716 0.6716 0.6412 0.4929 0.4929 0.1034 0.3966 0.3966 0.3682 0.3682 0.1641 0.1658 0.1678 0.1704 0.2011 0.3347 0.3255 0.3036 0.3065 0.2751 0.2751 0.2539 0.2491 0.2427 0.2357 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12183132 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.43369207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96179891 PAW double counting = 62763.48004671 -61143.09829072 entropy T*S EENTRO = 0.00220565 eigenvalues EBANDS = -2616.37742564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17201523 eV energy without entropy = -417.17422089 energy(sigma->0) = -417.17275045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4425 total energy-change (2. order) :-0.1096723E-03 (-0.1716388E-06) number of electron 674.0000013 magnetization -0.0030210 augmentation part 200.2018930 magnetization -0.0004658 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.154510 electrons x Angstroem Tr[quadrupol] -14406.661522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 6.472910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43738E-03 rms(broyden)= 0.43695E-03 rms(prec ) = 0.46239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 21.0954 11.7275 4.4511 2.5881 2.1384 1.8670 1.8670 1.5791 1.5791 0.9420 0.9420 0.8384 0.7470 0.7470 0.7062 0.6574 0.6574 0.5327 0.4926 0.4926 0.1040 0.4022 0.3884 0.3748 0.3527 0.1641 0.1658 0.1678 0.1703 0.2011 0.3270 0.3208 0.3042 0.2969 0.2754 0.2713 0.2520 0.2493 0.2354 0.2395 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12439906 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.44485981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96167705 PAW double counting = 62763.59926812 -61143.21920040 entropy T*S EENTRO = 0.00220348 eigenvalues EBANDS = -2616.36712301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17212490 eV energy without entropy = -417.17432839 energy(sigma->0) = -417.17285940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3619 total energy-change (2. order) :-0.1028819E-03 (-0.9657370E-07) number of electron 674.0000013 magnetization -0.0010817 augmentation part 200.2019005 magnetization 0.0011287 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.154668 electrons x Angstroem Tr[quadrupol] -14406.657154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000700 eV added-field ion interaction 6.479532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35092E-03 rms(broyden)= 0.35039E-03 rms(prec ) = 0.36524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 21.0761 11.7294 4.4953 2.9734 2.2641 1.8517 1.8517 1.5971 1.5971 1.1656 0.9219 0.9219 0.6968 0.6968 0.7280 0.6583 0.6583 0.5419 0.5419 0.5754 0.1016 0.4232 0.3839 0.3839 0.3726 0.1641 0.1658 0.1678 0.1704 0.2010 0.3377 0.3271 0.3038 0.3081 0.2819 0.2753 0.2670 0.2535 0.2491 0.2355 0.2427 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13102007 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.41544595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96165847 PAW double counting = 62763.63001067 -61143.25012740 entropy T*S EENTRO = 0.00220297 eigenvalues EBANDS = -2616.40305722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17222779 eV energy without entropy = -417.17443075 energy(sigma->0) = -417.17296211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3711 total energy-change (2. order) :-0.1440757E-03 (-0.8255045E-07) number of electron 674.0000013 magnetization -0.0006718 augmentation part 200.2018865 magnetization 0.0008228 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.154846 electrons x Angstroem Tr[quadrupol] -14406.674309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000701 eV added-field ion interaction 6.948993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25551E-03 rms(broyden)= 0.25479E-03 rms(prec ) = 0.26722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 21.0808 11.7270 4.5732 3.4819 2.2089 1.9282 1.9282 1.5889 1.5889 1.2910 0.9688 0.9688 0.7830 0.7830 0.5877 0.5877 0.7137 0.6391 0.6391 0.5179 0.5179 0.0984 0.3905 0.3905 0.3754 0.1641 0.1658 0.1678 0.1704 0.3572 0.2011 0.3334 0.3163 0.3038 0.3108 0.2755 0.2779 0.2577 0.2534 0.2355 0.2491 0.2427 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60047903 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.36804056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96163292 PAW double counting = 62763.64168498 -61143.26181730 entropy T*S EENTRO = 0.00220293 eigenvalues EBANDS = -2616.92002447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17237186 eV energy without entropy = -417.17457479 energy(sigma->0) = -417.17310617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1619079E-03 (-0.5960398E-07) number of electron 674.0000013 magnetization -0.0014526 augmentation part 200.2018951 magnetization -0.0003463 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154969 electrons x Angstroem Tr[quadrupol] -14406.691269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 7.416843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20084E-03 rms(broyden)= 0.19993E-03 rms(prec ) = 0.21083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 21.0684 11.7240 4.8985 3.9304 2.1951 2.1951 1.8472 1.5810 1.5810 1.4629 1.3065 0.9070 0.9070 0.6332 0.6332 0.7538 0.6821 0.6309 0.6309 0.5484 0.4679 0.4679 0.1010 0.3982 0.3835 0.3795 0.3607 0.1640 0.1658 0.1678 0.1704 0.2011 0.3318 0.3206 0.3036 0.3084 0.2753 0.2768 0.2552 0.2532 0.2491 0.2356 0.2426 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06832773 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.31624393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96145283 PAW double counting = 62763.60884473 -61143.22890414 entropy T*S EENTRO = 0.00220322 eigenvalues EBANDS = -2617.43972482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17253377 eV energy without entropy = -417.17473699 energy(sigma->0) = -417.17326818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3620 total energy-change (2. order) :-0.1663157E-03 (-0.8919745E-07) number of electron 674.0000013 magnetization -0.0012095 augmentation part 200.2019164 magnetization -0.0002169 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.155082 electrons x Angstroem Tr[quadrupol] -14406.684985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000704 eV added-field ion interaction 7.422281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20782E-03 rms(broyden)= 0.20693E-03 rms(prec ) = 0.22164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 16.9150 11.5812 5.1489 3.7573 2.4207 2.1603 1.5780 1.5780 1.2994 1.1377 1.1377 0.7298 0.7298 0.7106 0.7106 0.5855 0.5855 0.5895 0.5895 0.5415 0.0914 0.3979 0.3979 0.3560 0.3560 0.1640 0.1704 0.1682 0.1658 0.3276 0.3127 0.3050 0.2833 0.2773 0.2667 0.2326 0.2372 0.2431 0.2552 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.07376465 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.27114785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96121196 PAW double counting = 62763.54354215 -61143.16340474 entropy T*S EENTRO = 0.00220366 eigenvalues EBANDS = -2617.49038051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17270008 eV energy without entropy = -417.17490374 energy(sigma->0) = -417.17343464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3315 total energy-change (2. order) :-0.9876437E-04 (-0.5840453E-07) number of electron 674.0000013 magnetization -0.0013438 augmentation part 200.2019186 magnetization -0.0006369 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.155303 electrons x Angstroem Tr[quadrupol] -14406.493142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000706 eV added-field ion interaction 3.725920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30297E-03 rms(broyden)= 0.30236E-03 rms(prec ) = 0.40761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 16.9178 11.5811 6.1052 4.0212 2.3921 2.1744 1.7459 1.5642 1.3361 1.1312 1.1312 0.7486 0.7486 0.7553 0.7553 0.6003 0.6003 0.6057 0.6057 0.5853 0.0709 0.4462 0.4223 0.3828 0.1639 0.1703 0.1681 0.1658 0.3547 0.3323 0.3220 0.3121 0.3040 0.2834 0.2774 0.2663 0.2326 0.2371 0.2425 0.2493 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37740237 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.25105115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96116914 PAW double counting = 62763.50999858 -61143.12965014 entropy T*S EENTRO = 0.00220392 eigenvalues EBANDS = -2613.81438218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17279885 eV energy without entropy = -417.17500277 energy(sigma->0) = -417.17353349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.6054687E-04 (-0.4448734E-07) number of electron 674.0000013 magnetization -0.0007622 augmentation part 200.2019101 magnetization -0.0001491 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.155235 electrons x Angstroem Tr[quadrupol] -14406.419997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000705 eV added-field ion interaction 2.334805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13477E-03 rms(broyden)= 0.13338E-03 rms(prec ) = 0.14744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 16.9132 11.5742 7.0688 4.0167 2.5050 2.1588 1.9317 1.4354 1.4354 1.2885 1.0675 1.0675 0.7836 0.7836 0.7112 0.7112 0.6024 0.6024 0.5720 0.5149 0.5149 0.0666 0.4165 0.4165 0.3756 0.1638 0.1681 0.1703 0.1658 0.3567 0.3278 0.3118 0.3118 0.3009 0.2842 0.2773 0.2659 0.2326 0.2364 0.2422 0.2492 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98628797 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.22427215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96110079 PAW double counting = 62763.49808165 -61143.11767630 entropy T*S EENTRO = 0.00220378 eigenvalues EBANDS = -2612.45009573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17285940 eV energy without entropy = -417.17506318 energy(sigma->0) = -417.17359399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.4484635E-04 (-0.4351401E-07) number of electron 674.0000013 magnetization -0.0007100 augmentation part 200.2018791 magnetization -0.0003666 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.155024 electrons x Angstroem Tr[quadrupol] -14406.418228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 2.331632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27028E-03 rms(broyden)= 0.26959E-03 rms(prec ) = 0.37879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 16.9237 11.5769 7.4632 4.0222 2.5452 2.1567 1.9457 1.4833 1.4833 1.4222 1.0773 1.0773 0.7758 0.7758 0.7644 0.7644 0.6201 0.6201 0.6292 0.0493 0.5093 0.5093 0.4561 0.4029 0.4029 0.3626 0.3514 0.1638 0.1658 0.1679 0.1702 0.3264 0.3131 0.3026 0.2905 0.2774 0.2714 0.2292 0.2292 0.2551 0.2493 0.2409 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98311699 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.22562361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96112002 PAW double counting = 62763.52361169 -61143.14328995 entropy T*S EENTRO = 0.00220162 eigenvalues EBANDS = -2612.44555160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17290424 eV energy without entropy = -417.17510586 energy(sigma->0) = -417.17363812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2370 total energy-change (2. order) :-0.1328058E-04 (-0.1014912E-07) number of electron 674.0000013 magnetization -0.0001076 augmentation part 200.2018726 magnetization 0.0002070 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.154985 electrons x Angstroem Tr[quadrupol] -14406.441386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 2.793452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18511E-03 rms(broyden)= 0.18412E-03 rms(prec ) = 0.26001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 16.9039 11.5839 7.9226 4.0218 2.7953 2.2045 1.9716 1.6499 1.6499 1.4171 1.1130 1.1130 0.8253 0.8253 0.7586 0.7586 0.6702 0.6083 0.6083 0.0500 0.5851 0.5349 0.5068 0.4377 0.4018 0.4018 0.1638 0.1658 0.1680 0.1702 0.3598 0.3458 0.2063 0.3259 0.3131 0.3026 0.2836 0.2724 0.2774 0.2334 0.2552 0.2493 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44493728 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.22857010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96112868 PAW double counting = 62763.53351243 -61143.15318434 entropy T*S EENTRO = 0.00220207 eigenvalues EBANDS = -2612.90445416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17291752 eV energy without entropy = -417.17511960 energy(sigma->0) = -417.17365155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1457589E-04 (-0.1330293E-07) number of electron 674.0000013 magnetization -0.0003193 augmentation part 200.2018508 magnetization -0.0001937 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.154897 electrons x Angstroem Tr[quadrupol] -14406.464619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 3.254023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11438E-03 rms(broyden)= 0.11277E-03 rms(prec ) = 0.15616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 11.7030 8.2943 4.0871 3.0754 2.4356 2.0868 1.6325 1.6325 1.3549 1.3549 1.0918 0.9151 0.9151 0.7719 0.7719 0.0465 0.7160 0.6643 0.6171 0.5477 0.5477 0.4395 0.3960 0.1654 0.1683 0.1702 0.3792 0.3669 0.1973 0.3389 0.3256 0.3116 0.3052 0.2804 0.2752 0.2332 0.2540 0.2508 0.2375 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90550850 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.24058326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96118731 PAW double counting = 62763.55424185 -61143.17394989 entropy T*S EENTRO = 0.00220230 eigenvalues EBANDS = -2613.35304952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17293210 eV energy without entropy = -417.17513440 energy(sigma->0) = -417.17366620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2507 total energy-change (2. order) :-0.9605967E-05 (-0.1796477E-07) number of electron 674.0000013 magnetization -0.0003193 augmentation part 200.2018508 magnetization -0.0001937 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.154831 electrons x Angstroem Tr[quadrupol] -14406.464352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000701 eV added-field ion interaction 3.252629 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90411547 Ewald energy TEWEN = 350112.22087729 -Hartree energ DENC = -399951.24190884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96118545 PAW double counting = 62763.55145083 -61143.17115981 entropy T*S EENTRO = 0.00220229 eigenvalues EBANDS = -2613.35033769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17294170 eV energy without entropy = -417.17514399 energy(sigma->0) = -417.17367580 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9818 2 -73.9796 3 -73.9831 4 -73.9773 5 -73.9799 6 -73.9610 7 -73.9792 8 -73.9796 9 -73.9612 10 -73.9774 11 -73.9781 12 -73.9777 13 -73.9618 14 -73.9750 15 -73.9774 16 -73.9640 17 -74.4834 18 -74.4771 19 -74.4844 20 -74.4680 21 -74.4810 22 -74.4696 23 -74.4780 24 -74.4497 25 -74.4841 26 -74.4873 27 -74.4698 28 -74.4558 29 -74.4985 30 -74.4909 31 -74.4513 32 -74.4934 33 -74.4517 34 -74.4395 35 -74.4672 36 -74.4539 37 -74.4499 38 -74.4561 39 -74.4568 40 -74.4505 41 -74.4542 42 -74.4638 43 -74.4615 44 -74.4573 45 -74.4562 46 -74.4610 47 -74.4582 48 -74.4487 49 -74.0030 50 -73.9258 51 -74.2449 52 -73.9341 53 -73.9352 54 -73.9526 55 -73.9292 56 -73.9664 57 -73.9278 58 -73.9319 59 -73.9477 60 -73.9605 61 -73.9622 62 -73.9461 63 -73.9694 64 -73.9607 65 -41.3891 66 -41.2645 67 -40.0241 68 -40.8601 69 -77.9612 70 -77.2657 71 -75.8131 72 -76.3780 73 -94.1833 E-fermi : -0.2918 XC(G=0): -5.1526 alpha+bet : -5.3790 Fermi energy: -0.2918199759 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6843 1.00000 2 -22.6161 1.00000 3 -21.6622 1.00000 4 -20.9119 1.00000 5 -10.1981 1.00000 6 -9.9443 1.00000 7 -9.9088 1.00000 8 -9.6400 1.00000 9 -8.5639 1.00000 10 -8.0822 1.00000 11 -8.0771 1.00000 12 -8.0743 1.00000 13 -8.0702 1.00000 14 -8.0653 1.00000 15 -8.0633 1.00000 16 -7.7730 1.00000 17 -7.4348 1.00000 18 -7.3831 1.00000 19 -7.1577 1.00000 20 -7.1411 1.00000 21 -7.1375 1.00000 22 -7.0663 1.00000 23 -6.9990 1.00000 24 -6.9977 1.00000 25 -6.9965 1.00000 26 -6.9926 1.00000 27 -6.9912 1.00000 28 -6.9886 1.00000 29 -6.9874 1.00000 30 -6.9852 1.00000 31 -6.7986 1.00000 32 -6.5393 1.00000 33 -6.5328 1.00000 34 -6.5322 1.00000 35 -6.4566 1.00000 36 -6.2506 1.00000 37 -6.2456 1.00000 38 -6.2447 1.00000 39 -6.2339 1.00000 40 -6.2309 1.00000 41 -6.2297 1.00000 42 -6.2267 1.00000 43 -6.2232 1.00000 44 -6.2231 1.00000 45 -6.2216 1.00000 46 -6.2203 1.00000 47 -6.2201 1.00000 48 -6.2180 1.00000 49 -6.2156 1.00000 50 -6.2125 1.00000 51 -6.1923 1.00000 52 -6.1424 1.00000 53 -6.1386 1.00000 54 -6.1368 1.00000 55 -6.0884 1.00000 56 -6.0857 1.00000 57 -6.0741 1.00000 58 -6.0710 1.00000 59 -6.0668 1.00000 60 -6.0629 1.00000 61 -5.9508 1.00000 62 -5.8785 1.00000 63 -5.8751 1.00000 64 -5.8734 1.00000 65 -5.8673 1.00000 66 -5.8602 1.00000 67 -5.8008 1.00000 68 -5.7511 1.00000 69 -5.7483 1.00000 70 -5.7451 1.00000 71 -5.7431 1.00000 72 -5.7417 1.00000 73 -5.7064 1.00000 74 -5.4083 1.00000 75 -5.3993 1.00000 76 -5.3974 1.00000 77 -5.3964 1.00000 78 -5.3950 1.00000 79 -5.3931 1.00000 80 -5.3389 1.00000 81 -5.3185 1.00000 82 -5.3139 1.00000 83 -5.2570 1.00000 84 -5.2458 1.00000 85 -5.2428 1.00000 86 -5.2424 1.00000 87 -5.2409 1.00000 88 -5.2231 1.00000 89 -5.2069 1.00000 90 -5.2065 1.00000 91 -5.2023 1.00000 92 -5.1992 1.00000 93 -5.1944 1.00000 94 -5.1915 1.00000 95 -4.9539 1.00000 96 -4.8167 1.00000 97 -4.8024 1.00000 98 -4.8003 1.00000 99 -4.7958 1.00000 100 -4.7911 1.00000 101 -4.7694 1.00000 102 -4.7425 1.00000 103 -4.7413 1.00000 104 -4.7362 1.00000 105 -4.7338 1.00000 106 -4.7317 1.00000 107 -4.7295 1.00000 108 -4.7282 1.00000 109 -4.7255 1.00000 110 -4.7239 1.00000 111 -4.7198 1.00000 112 -4.7160 1.00000 113 -4.6938 1.00000 114 -4.5980 1.00000 115 -4.5878 1.00000 116 -4.5856 1.00000 117 -4.5824 1.00000 118 -4.5804 1.00000 119 -4.5376 1.00000 120 -4.4686 1.00000 121 -4.3169 1.00000 122 -4.3058 1.00000 123 -4.3020 1.00000 124 -4.2973 1.00000 125 -4.2937 1.00000 126 -4.2911 1.00000 127 -4.2880 1.00000 128 -4.2863 1.00000 129 -4.2404 1.00000 130 -4.2034 1.00000 131 -4.1985 1.00000 132 -4.1865 1.00000 133 -4.1559 1.00000 134 -4.1480 1.00000 135 -4.1359 1.00000 136 -4.1349 1.00000 137 -4.1298 1.00000 138 -4.1287 1.00000 139 -4.1059 1.00000 140 -3.9983 1.00000 141 -3.9889 1.00000 142 -3.9849 1.00000 143 -3.9814 1.00000 144 -3.9782 1.00000 145 -3.9701 1.00000 146 -3.9676 1.00000 147 -3.9653 1.00000 148 -3.9476 1.00000 149 -3.8571 1.00000 150 -3.8553 1.00000 151 -3.7663 1.00000 152 -3.7622 1.00000 153 -3.7577 1.00000 154 -3.7557 1.00000 155 -3.7522 1.00000 156 -3.7357 1.00000 157 -3.6727 1.00000 158 -3.6658 1.00000 159 -3.6626 1.00000 160 -3.5266 1.00000 161 -3.5106 1.00000 162 -3.5099 1.00000 163 -3.5073 1.00000 164 -3.5050 1.00000 165 -3.4959 1.00000 166 -3.4392 1.00000 167 -3.4333 1.00000 168 -3.4173 1.00000 169 -3.4169 1.00000 170 -3.4117 1.00000 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66903 E6 (eV) : -19.9042 E8 (eV) : -17.7649 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385708.65243384924.59312************ -248.49180 327.89997 153.14091 Hartree395852.68697395237.39834************ -97.76922 212.32283 186.58368 E(xc) -2992.11462 -2992.85144 -3011.58198 -0.54883 0.39192 -0.18073 Local ************************799479.31716 315.40929 -532.08818 -351.15201 n-local 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-.331E+01 0.105E-03 0.199E-03 0.123E-02 ----------------------------------------------------------------------------------------------- -.220E+02 0.522E+01 0.378E+02 0.298E-12 0.000E+00 -.205E-10 0.220E+02 -.522E+01 -.375E+02 0.716E-03 0.419E-03 -.292E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07925 6.39806 29.05205 -0.005881 0.005531 -0.197255 9.69364 8.79804 29.05139 -0.000720 -0.003587 -0.196653 8.30805 6.39818 29.05178 0.003803 0.004972 -0.197157 6.92187 8.79861 29.05056 -0.001122 0.002839 -0.224870 12.46543 3.99741 0.00150 -0.011560 -0.003745 -0.193931 11.07957 1.59742 29.05195 -0.023701 -0.008037 -0.227326 9.69384 3.99731 29.05130 -0.002394 -0.001640 -0.224291 2.76454 1.59749 0.00197 -0.009628 -0.002786 -0.195116 15.23670 8.79863 29.05053 -0.002211 0.023875 -0.219338 13.85080 6.39786 0.00003 -0.004595 0.016716 -0.195842 12.46523 8.79817 29.05119 -0.000261 0.003797 -0.221737 5.53579 6.39810 29.05148 0.002337 0.013176 -0.195108 8.30793 1.59675 29.05167 0.018670 -0.007826 -0.225626 6.92181 3.99716 29.05138 0.011617 -0.001439 -0.193240 5.53578 1.59683 0.00110 0.009874 -0.007285 -0.195231 4.14976 3.99720 0.00153 -0.001324 0.001390 -0.214879 12.46538 7.19735 2.26826 -0.008226 -0.024494 0.192069 11.08008 4.79732 2.26857 0.012692 0.011719 0.184005 9.69401 7.19755 2.26886 0.001717 -0.008551 0.232520 13.85207 4.79693 2.27152 0.050546 -0.044563 0.309179 11.07946 9.59784 2.26854 -0.019165 -0.006924 0.187565 4.15085 2.39780 2.27301 -0.022452 0.051702 0.287019 8.30859 9.59849 2.26795 0.020213 -0.001003 0.176671 12.46798 2.39811 2.27157 0.082682 0.040732 0.247540 8.30810 4.79697 2.26657 0.009717 0.019359 0.172746 6.92221 7.19811 2.26644 0.017493 -0.001784 0.178535 5.53610 4.79714 2.26825 -0.058251 -0.032770 0.267784 15.23698 7.19732 2.26682 -0.001135 -0.073125 0.213368 9.69447 2.39709 2.26822 0.020420 -0.031589 0.180646 13.85121 9.59849 2.26797 0.019524 0.014693 0.180662 6.92108 2.39722 2.26834 -0.060989 0.020397 0.206781 16.62361 9.59936 2.26676 -0.004893 0.016349 0.170281 5.52668 3.19568 4.54176 -0.013664 0.001780 -0.018335 4.15241 5.58734 4.54507 0.000496 -0.003026 -0.011904 2.77830 3.19953 4.56030 0.010294 0.008308 -0.001746 12.46558 5.59350 4.52973 0.004797 -0.003462 0.008905 6.92714 0.79371 4.52328 0.000247 0.007334 0.011374 11.08374 7.99308 4.52678 0.005949 0.007145 0.003391 4.15118 0.78815 4.52840 0.001531 0.011600 0.011016 13.85633 7.99525 4.52038 0.002179 0.000679 0.013679 9.69563 5.58980 4.52920 0.003005 -0.005614 -0.001555 8.31426 3.18614 4.51481 -0.002816 0.000723 0.016156 6.92725 5.59827 4.51919 -0.007524 -0.007136 0.011883 11.08562 3.18980 4.52296 -0.002123 0.000100 0.015358 8.30837 7.99415 4.52633 -0.004688 0.006090 0.004713 1.37959 0.79543 4.52304 -0.002739 0.005230 0.008554 5.53493 7.99923 4.51599 -0.004895 -0.000765 0.016382 9.69677 0.79246 4.53185 0.001066 0.005340 0.006143 6.94488 3.98461 6.78081 0.010506 0.009656 -0.004838 5.54657 1.56417 6.82109 -0.006095 0.023272 0.001521 4.14626 3.98354 6.89261 0.015217 -0.011950 -0.105337 8.31468 1.58230 6.83845 -0.001347 0.014950 -0.007987 5.55087 6.40978 6.81062 -0.000449 -0.027604 0.013920 15.24056 8.79021 6.83137 0.002629 0.009206 -0.020361 13.84237 6.40471 6.82370 0.004731 -0.008802 -0.006646 12.47030 8.78635 6.82992 -0.002464 0.000343 -0.020362 2.75875 1.56577 6.82687 0.007715 0.015589 -0.000876 12.44655 3.98907 6.82956 0.015047 -0.000984 -0.010105 11.08169 1.58542 6.83298 -0.010061 -0.002477 -0.014871 9.70191 3.98589 6.83202 -0.026385 0.006165 -0.005788 9.69748 8.78130 6.83157 -0.004259 0.002195 -0.019092 8.31736 6.39095 6.83851 -0.019111 -0.021392 0.013094 6.92571 8.78734 6.82805 -0.000354 -0.002005 -0.021022 11.07926 6.38899 6.83387 -0.002207 0.002171 -0.019309 7.32057 3.41347 9.53507 0.228750 -0.396336 -0.078864 7.29071 4.91895 9.23095 0.378965 0.604998 -0.631453 5.20992 4.18434 9.37857 -0.206258 -0.003749 -0.094292 3.85385 5.00188 9.30726 -0.199385 0.425431 0.119624 6.84740 4.23479 9.76132 -0.845735 -0.087688 -1.159224 4.23532 4.12734 9.14025 0.158983 -0.474415 -0.043185 8.51446 4.42658 11.73638 1.593603 0.723574 0.124653 6.47557 5.64897 12.41320 -1.831213 4.958578 1.487840 7.10015 4.53381 11.91114 0.705263 -5.779149 0.339176 ----------------------------------------------------------------------------------- total drift: 0.000903 0.000609 -0.002972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8419759891 eV energy without entropy= -454.8441782750 energy(sigma->0) = -454.84271008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.203 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.274 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.201 7.843 29 0.367 0.277 7.196 7.841 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.835 34 0.365 0.271 7.197 7.833 35 0.365 0.273 7.193 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.272 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.198 7.838 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.353 0.236 7.170 7.759 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.214 7.202 7.791 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.159 0.628 0.358 2.144 66 1.164 0.651 0.361 2.176 67 1.134 0.698 0.333 2.165 68 1.180 0.639 0.358 2.178 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.629 0.000 0.783 72 0.154 0.636 0.000 0.790 73 0.520 0.712 0.141 1.373 -------------------------------------------------- tot 29.48 21.59 462.41 513.48 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): 5820.362 User time (sec): 4427.080 System time (sec): 1393.282 Elapsed time (sec): 5831.071 Maximum memory used (kb): 219444. Average memory used (kb): N/A Minor page faults: 267983 Major page faults: 9 Voluntary context switches: 3682