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 2024.10.14 20:39:23 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 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.79 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.79 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.77 16 2.79 8 2.79 15 2.79 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.79 5 2.79 35 2.79 6 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 26 2.77 25 2.77 16 2.79 14 2.79 12 2.79 28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.79 13 2.79 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.78 6 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 49 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.79 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 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 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 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- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.76 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 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 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.352 0.331- 69 0.98 66 1.56 67 2.20 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.19 49 2.63 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.19 65 2.20 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.389 0.440 0.336- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.534 0.467 0.404- 72 0.282 0.599 0.430- 73 0.401 0.468 0.413- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666623580 0.666712080 0.999665020 0.416678600 0.916655700 0.999660570 0.416679580 0.666713180 0.999668500 0.166655030 0.916696020 0.999610140 0.916639010 0.416659050 0.999678700 0.916595420 0.166644670 0.999609860 0.666671210 0.416664630 0.999613870 0.166633960 0.166673850 0.999672050 0.916606010 0.916790450 0.999622750 0.916614580 0.666751970 0.999677870 0.666664810 0.916701180 0.999618760 0.166647060 0.666744020 0.999679520 0.666768930 0.166640780 0.999611940 0.416719940 0.416673840 0.999676790 0.416724580 0.166645150 0.999676400 0.166655220 0.416687410 0.999645620 0.750047430 0.749872910 0.078169970 0.750053650 0.500041050 0.078158790 0.500044030 0.749954980 0.078248870 0.000322790 0.499782600 0.078371800 0.499948810 0.999966350 0.078161170 0.249803130 0.250232050 0.078338510 0.250093070 0.000002710 0.078140900 0.000279410 0.250206180 0.078264620 0.500005750 0.500071800 0.078141240 0.250082370 0.749985090 0.078152540 0.249860400 0.499835330 0.078299600 0.000192030 0.749618410 0.078207820 0.750175770 0.249858480 0.078151440 0.750052270 0.000057210 0.078152690 0.499680490 0.250111900 0.078195940 0.999969410 0.000075300 0.078130700 0.332587950 0.333095470 0.156149400 0.084194410 0.582040970 0.156363370 0.084445660 0.333475410 0.156644460 0.833618270 0.582894880 0.155748590 0.584081200 0.082963360 0.155516290 0.584018080 0.832817760 0.155653690 0.333930010 0.082406330 0.155663600 0.834035190 0.832905560 0.155485580 0.583902850 0.582496530 0.155771730 0.584524900 0.332143160 0.155300710 0.333795360 0.583237160 0.155532780 0.834176150 0.332549460 0.155513760 0.333637070 0.832792350 0.155703240 0.083470000 0.083051650 0.155488490 0.083264540 0.833198730 0.155409180 0.833864620 0.082767080 0.155866660 0.419913600 0.415184340 0.233444050 0.419636150 0.163062520 0.234526760 0.167861040 0.414664750 0.236824580 0.668173010 0.165072730 0.235212480 0.167704960 0.667386450 0.234472340 0.917554340 0.915620020 0.234966160 0.915841910 0.667028430 0.234739690 0.667913560 0.915239630 0.234868040 0.167936470 0.163183240 0.234615800 0.915596110 0.415631400 0.234745000 0.917536280 0.165310260 0.234960160 0.667978640 0.415358170 0.235036340 0.418024100 0.914686960 0.234910580 0.417927020 0.665591940 0.235355700 0.167690400 0.915279530 0.234843220 0.667202910 0.665597380 0.234997250 0.475595400 0.352217540 0.330657370 0.396412510 0.510496150 0.317860640 0.250887160 0.431214610 0.323045390 0.085832700 0.511105530 0.320885410 0.388867340 0.440431170 0.336254060 0.169115310 0.421951840 0.313924550 0.534032920 0.467302500 0.404076040 0.281687380 0.598522210 0.430105180 0.400508360 0.467617880 0.412968060 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 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) 0.66662358 0.66671208 0.99966502 0.41667860 0.91665570 0.99966057 0.41667958 0.66671318 0.99966850 0.16665503 0.91669602 0.99961014 0.91663901 0.41665905 0.99967870 0.91659542 0.16664467 0.99960986 0.66667121 0.41666463 0.99961387 0.16663396 0.16667385 0.99967205 0.91660601 0.91679045 0.99962275 0.91661458 0.66675197 0.99967787 0.66666481 0.91670118 0.99961876 0.16664706 0.66674402 0.99967952 0.66676893 0.16664078 0.99961194 0.41671994 0.41667384 0.99967679 0.41672458 0.16664515 0.99967640 0.16665522 0.41668741 0.99964562 0.75004743 0.74987291 0.07816997 0.75005365 0.50004105 0.07815879 0.50004403 0.74995498 0.07824887 0.00032279 0.49978260 0.07837180 0.49994881 0.99996635 0.07816117 0.24980313 0.25023205 0.07833851 0.25009307 0.00000271 0.07814090 0.00027941 0.25020618 0.07826462 0.50000575 0.50007180 0.07814124 0.25008237 0.74998509 0.07815254 0.24986040 0.49983533 0.07829960 0.00019203 0.74961841 0.07820782 0.75017577 0.24985848 0.07815144 0.75005227 0.00005721 0.07815269 0.49968049 0.25011190 0.07819594 0.99996941 0.00007530 0.07813070 0.33258795 0.33309547 0.15614940 0.08419441 0.58204097 0.15636337 0.08444566 0.33347541 0.15664446 0.83361827 0.58289488 0.15574859 0.58408120 0.08296336 0.15551629 0.58401808 0.83281776 0.15565369 0.33393001 0.08240633 0.15566360 0.83403519 0.83290556 0.15548558 0.58390285 0.58249653 0.15577173 0.58452490 0.33214316 0.15530071 0.33379536 0.58323716 0.15553278 0.83417615 0.33254946 0.15551376 0.33363707 0.83279235 0.15570324 0.08347000 0.08305165 0.15548849 0.08326454 0.83319873 0.15540918 0.83386462 0.08276708 0.15586666 0.41991360 0.41518434 0.23344405 0.41963615 0.16306252 0.23452676 0.16786104 0.41466475 0.23682458 0.66817301 0.16507273 0.23521248 0.16770496 0.66738645 0.23447234 0.91755434 0.91562002 0.23496616 0.91584191 0.66702843 0.23473969 0.66791356 0.91523963 0.23486804 0.16793647 0.16318324 0.23461580 0.91559611 0.41563140 0.23474500 0.91753628 0.16531026 0.23496016 0.66797864 0.41535817 0.23503634 0.41802410 0.91468696 0.23491058 0.41792702 0.66559194 0.23535570 0.16769040 0.91527953 0.23484322 0.66720291 0.66559738 0.23499725 0.47559540 0.35221754 0.33065737 0.39641251 0.51049615 0.31786064 0.25088716 0.43121461 0.32304539 0.08583270 0.51110553 0.32088541 0.38886734 0.44043117 0.33625406 0.16911531 0.42195184 0.31392455 0.53403292 0.46730250 0.40407604 0.28168738 0.59852221 0.43010518 0.40050836 0.46761788 0.41296806 position of ions in cartesian coordinates (Angst): 11.08667405 6.40146074 29.04267802 9.70110901 8.80130367 29.04254874 8.31557601 6.40147130 29.04277913 6.92934620 8.80169080 29.04108363 12.47241365 4.00056731 29.04307546 11.08598816 1.60004497 29.04107549 9.70107658 4.00062088 29.04119199 2.77140220 1.60032515 29.04288226 15.24450119 8.80259747 29.04144998 13.85852040 6.40184374 29.04305135 12.47293324 8.80174034 29.04133406 5.54366143 6.40176741 29.04309928 8.31616528 1.60000762 29.04113592 6.92994290 4.00070931 29.04301997 5.54397280 1.60004958 29.04300864 4.15757558 4.00083961 29.04211441 12.47258383 7.19993253 2.27102602 11.08772237 4.80116267 2.27070121 9.70127609 7.20072053 2.27331825 2.77409859 4.79868115 2.27688967 11.08614592 9.60121396 2.27077036 4.15669118 2.40261230 2.27592251 2.77277188 0.00002602 2.27018146 1.39010324 2.40236391 2.27377583 8.31563677 4.80145792 2.27019134 6.93014308 7.20100963 2.27051963 5.54098943 4.79918744 2.27479208 4.15760119 7.19748894 2.27212565 9.70220174 2.39902545 2.27048768 8.31607165 0.00054930 2.27052399 6.92639044 2.40145867 2.27178051 11.08697827 0.00072300 2.26988513 5.53386743 3.19822850 4.53651639 4.15997002 5.58848794 4.54273273 2.78484485 3.20187650 4.55089908 12.47349102 5.59668679 4.52487189 6.93555309 0.79657577 4.51812302 11.09163366 7.99633058 4.52211482 4.15906400 0.79122743 4.52240273 13.86403507 7.99717359 4.51723082 9.70271290 5.59286201 4.52554417 8.32178811 3.18908486 4.51185990 6.93390181 5.59997320 4.51860209 11.09189886 3.19298596 4.51804952 8.31554358 7.99608660 4.52355437 1.38581621 0.79742349 4.51731536 5.54194113 7.99998848 4.51501122 9.70378883 0.79469119 4.52830211 6.95709372 3.98640782 6.78211225 5.55639296 1.56565083 6.81356759 4.15973187 3.98141896 6.88032480 8.32303977 1.58495193 6.83348941 5.55895154 6.40793573 6.81198656 15.24852701 8.79135955 6.82633322 13.85148642 6.40449818 6.81975372 12.47867598 8.78770722 6.82348259 2.76649298 1.56680992 6.81615441 12.45515440 3.99070029 6.81990799 11.08902214 1.58723259 6.82615890 9.70832963 3.98807686 6.82837211 9.70511282 8.78240074 6.82471848 8.32319072 6.39070567 6.83765029 6.93297301 8.78809032 6.82276151 11.08691774 6.39075790 6.82723646 7.22537896 3.38182976 9.60639348 7.22489574 4.90154770 9.23461764 5.17197748 4.14032305 9.38524712 3.78490651 4.90739868 9.32249449 6.75284148 4.22881620 9.76899082 4.21403346 4.05138623 9.12026474 8.51123762 4.48682227 11.73938279 6.44091776 5.74673317 12.49559203 7.03261247 4.48985040 11.99771740 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4216050E+04 (-0.2538188E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14397.344926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400182.65281302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78408064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00070335 eigenvalues EBANDS = 2460.14576150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.05019895 eV energy without entropy = 4216.04949560 energy(sigma->0) = 4216.04996450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4321796E+04 (-0.3926568E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14397.344926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400182.65281302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78408064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00234753 eigenvalues EBANDS = -1861.64702182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74563526 eV energy without entropy = -105.74328773 energy(sigma->0) = -105.74485275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3210386E+03 (-0.3004854E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14397.344926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400182.65281302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78408064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01462794 eigenvalues EBANDS = -2182.70263642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.78427438 eV energy without entropy = -426.79890233 energy(sigma->0) = -426.78915036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8543974E+01 (-0.8438778E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14397.344926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400182.65281302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78408064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01520871 eigenvalues EBANDS = -2191.24719081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32824802 eV energy without entropy = -435.34345672 energy(sigma->0) = -435.33331758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2848088E+00 (-0.2841768E+00) number of electron 674.0000014 magnetization 69.8828693 augmentation part 188.3536728 magnetization 53.6031382 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14397.344926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99198E+01 rms(broyden)= 0.99194E+01 rms(prec ) = 0.99947E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400182.65281302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78408064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01523581 eigenvalues EBANDS = -2191.53202675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.61305685 eV energy without entropy = -435.62829266 energy(sigma->0) = -435.61813546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4646988E+02 (-0.1070001E+02) number of electron 674.0000015 magnetization 67.4509610 augmentation part 199.8900448 magnetization 50.2878539 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.879678 electrons x Angstroem Tr[quadrupol] -14382.827889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022639 eV added-field ion interaction 15.933124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74827E+01 rms(broyden)= 0.74819E+01 rms(prec ) = 0.80711E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 0.8136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.56266588 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399323.02868150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.88271724 PAW double counting = 52037.81893907 -50329.94612878 entropy T*S EENTRO = 0.00237641 eigenvalues EBANDS = -2935.70693673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14317297 eV energy without entropy = -389.14554938 energy(sigma->0) = -389.14396511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.4154851E+03 (-0.4241667E+02) number of electron 674.0000013 magnetization 66.0507782 augmentation part 181.6655457 magnetization 45.5454645 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.966408 electrons x Angstroem Tr[quadrupol] -14409.201803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.419780 eV added-field ion interaction -126.178692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14592E+02 rms(broyden)= 0.14591E+02 rms(prec ) = 0.19801E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5642 0.9750 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.05370881 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400307.50870753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.23073853 PAW double counting = 55517.51711275 -53838.22728849 entropy T*S EENTRO = -0.00404508 eigenvalues EBANDS = -2182.96164915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -804.62825473 eV energy without entropy = -804.62420965 energy(sigma->0) = -804.62690637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10016 total energy-change (2. order) : 0.3107478E+03 (-0.1114912E+02) number of electron 674.0000015 magnetization 62.8663587 augmentation part 195.3372053 magnetization 51.2090115 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.450238 electrons x Angstroem Tr[quadrupol] -14406.847420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061529 eV added-field ion interaction 34.921296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88144E+01 rms(broyden)= 0.88140E+01 rms(prec ) = 0.10009E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 1.3773 0.3456 0.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.51194726 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -400083.99007158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49808492 PAW double counting = 57298.97951587 -55642.69501612 entropy T*S EENTRO = -0.02519367 eigenvalues EBANDS = -2234.43155443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.88041231 eV energy without entropy = -493.85521864 energy(sigma->0) = -493.87201442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) : 0.8918045E+02 (-0.7327538E+01) number of electron 674.0000015 magnetization 60.1682043 augmentation part 200.9245709 magnetization 47.7269421 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.433934 electrons x Angstroem Tr[quadrupol] -14382.718080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005509 eV added-field ion interaction -13.038400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53457E+01 rms(broyden)= 0.53455E+01 rms(prec ) = 0.69084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 1.8157 0.5764 0.3684 0.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.60827157 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399359.76418005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95010310 PAW double counting = 60441.67602222 -58820.22146233 entropy T*S EENTRO = 0.00198284 eigenvalues EBANDS = -2793.22257638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.69996358 eV energy without entropy = -404.70194642 energy(sigma->0) = -404.70062453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1909092E+02 (-0.3484237E+01) number of electron 674.0000015 magnetization 58.5096008 augmentation part 200.5628926 magnetization 43.9192075 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.722632 electrons x Angstroem Tr[quadrupol] -14399.581218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086814 eV added-field ion interaction -62.039206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38399E+01 rms(broyden)= 0.38398E+01 rms(prec ) = 0.51437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 1.9707 0.5175 0.5175 0.3587 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.52616062 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399810.26801378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.64772311 PAW double counting = 61453.40706932 -59829.98726562 entropy T*S EENTRO = 0.00464537 eigenvalues EBANDS = -2279.21123384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60903938 eV energy without entropy = -385.61368475 energy(sigma->0) = -385.61058783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.4966253E+01 (-0.1755981E+01) number of electron 674.0000015 magnetization 56.9956547 augmentation part 200.7108420 magnetization 39.8595104 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.178276 electrons x Angstroem Tr[quadrupol] -14407.602295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000930 eV added-field ion interaction -6.952358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36372E+01 rms(broyden)= 0.36364E+01 rms(prec ) = 0.45941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.1756 0.4950 0.4808 0.4808 0.1233 0.2260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69889201 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399961.67176780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45988647 PAW double counting = 61941.63195722 -60320.45080988 entropy T*S EENTRO = 0.00230176 eigenvalues EBANDS = -2177.58512111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.64278590 eV energy without entropy = -380.64508766 energy(sigma->0) = -380.64355316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.4095096E+01 (-0.6288704E+00) number of electron 674.0000015 magnetization 55.8441030 augmentation part 200.6705015 magnetization 40.9969845 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.387585 electrons x Angstroem Tr[quadrupol] -14401.274519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004395 eV added-field ion interaction 12.802146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25600E+01 rms(broyden)= 0.25599E+01 rms(prec ) = 0.31289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 2.0465 0.6778 0.6778 0.4115 0.4115 0.1230 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44993163 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399833.57534698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.99964822 PAW double counting = 62492.57913173 -60877.96950021 entropy T*S EENTRO = -0.00951206 eigenvalues EBANDS = -2312.29391781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.54769005 eV energy without entropy = -376.53817799 energy(sigma->0) = -376.54451937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10105 total energy-change (2. order) : 0.2921257E+01 (-0.2885348E+00) number of electron 674.0000015 magnetization 55.0735182 augmentation part 200.9740824 magnetization 39.1130127 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.533178 electrons x Angstroem Tr[quadrupol] -14396.368989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008317 eV added-field ion interaction 9.657150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19461E+01 rms(broyden)= 0.19460E+01 rms(prec ) = 0.24087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 2.0451 0.6973 0.6973 0.4273 0.4273 0.1230 0.2442 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30101320 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399723.61386228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76934865 PAW double counting = 62093.61183113 -60475.22091067 entropy T*S EENTRO = -0.00825397 eigenvalues EBANDS = -2420.73747454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.62643305 eV energy without entropy = -373.61817908 energy(sigma->0) = -373.62368172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.8498571E+00 (-0.1214008E+00) number of electron 674.0000015 magnetization 53.2293194 augmentation part 201.0110337 magnetization 37.6151753 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.568177 electrons x Angstroem Tr[quadrupol] -14393.242287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009444 eV added-field ion interaction 18.767197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12481E+01 rms(broyden)= 0.12480E+01 rms(prec ) = 0.13521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.0828 0.8655 0.8655 0.4860 0.4011 0.4011 0.1230 0.2663 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.40993307 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399657.87557906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.26689072 PAW double counting = 62062.20900895 -60443.55705177 entropy T*S EENTRO = -0.00959854 eigenvalues EBANDS = -2494.19176896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47629015 eV energy without entropy = -374.46669162 energy(sigma->0) = -374.47309064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.6501990E+01 (-0.1426992E+00) number of electron 674.0000015 magnetization 50.7655180 augmentation part 201.0637915 magnetization 35.4512720 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.572177 electrons x Angstroem Tr[quadrupol] -14389.347239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009578 eV added-field ion interaction 32.556636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16469E+01 rms(broyden)= 0.16469E+01 rms(prec ) = 0.20178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 1.9798 0.8711 0.8711 0.6830 0.6830 0.3725 0.3725 0.1230 0.2535 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.19923864 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399582.07201269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.07176076 PAW double counting = 62178.62862956 -60561.24956940 entropy T*S EENTRO = -0.01053998 eigenvalues EBANDS = -2584.81766240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.97828008 eV energy without entropy = -380.96774010 energy(sigma->0) = -380.97476675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.3467950E+01 (-0.1755597E+00) number of electron 674.0000015 magnetization 48.9079129 augmentation part 200.3668988 magnetization 33.2863484 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.516337 electrons x Angstroem Tr[quadrupol] -14391.756243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007800 eV added-field ion interaction 21.676586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11890E+01 rms(broyden)= 0.11889E+01 rms(prec ) = 0.14290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 1.5506 1.5506 0.8108 0.8108 0.8747 0.3789 0.3789 0.1230 0.3689 0.2599 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.32096716 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399682.45593483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16983143 PAW double counting = 62128.72801516 -60508.86943664 entropy T*S EENTRO = -0.01158636 eigenvalues EBANDS = -2477.59996159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.44623024 eV energy without entropy = -384.43464388 energy(sigma->0) = -384.44236812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) :-0.3761958E+01 (-0.1323811E+00) number of electron 674.0000015 magnetization 46.4755214 augmentation part 200.0718218 magnetization 31.3277223 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.409053 electrons x Angstroem Tr[quadrupol] -14394.149821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004895 eV added-field ion interaction 13.511260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85255E+00 rms(broyden)= 0.85251E+00 rms(prec ) = 0.90476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 1.9024 1.9024 0.9424 0.6850 0.6850 0.6217 0.3661 0.3661 0.1230 0.2544 0.2431 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.15854558 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399746.86601795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.42934619 PAW double counting = 62003.78782084 -60382.12322382 entropy T*S EENTRO = -0.00149116 eigenvalues EBANDS = -2407.86504367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20818855 eV energy without entropy = -388.20669739 energy(sigma->0) = -388.20769150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.3861286E+01 (-0.8095732E-01) number of electron 674.0000015 magnetization 44.6099340 augmentation part 200.1540388 magnetization 30.0757688 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.473171 electrons x Angstroem Tr[quadrupol] -14393.674306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006550 eV added-field ion interaction 15.629097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63351E+00 rms(broyden)= 0.63349E+00 rms(prec ) = 0.65801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.0060 2.0060 0.9326 0.6563 0.6563 0.7429 0.3895 0.3895 0.3969 0.1230 0.2583 0.2507 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.27472709 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399731.94856908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.56403139 PAW double counting = 61959.14033942 -60337.94194189 entropy T*S EENTRO = -0.00482663 eigenvalues EBANDS = -2425.42511027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.06947453 eV energy without entropy = -392.06464790 energy(sigma->0) = -392.06786565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10579 total energy-change (2. order) :-0.2528088E+01 (-0.5193020E-01) number of electron 674.0000015 magnetization 42.2269657 augmentation part 200.2766663 magnetization 28.3596171 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.592009 electrons x Angstroem Tr[quadrupol] -14392.535253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010253 eV added-field ion interaction 31.918696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66348E+00 rms(broyden)= 0.66347E+00 rms(prec ) = 0.73459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 2.1022 2.1022 0.8977 0.8977 0.7308 0.7308 0.4664 0.3839 0.3839 0.1230 0.2968 0.2632 0.1945 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.56062260 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399687.91791976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.74290071 PAW double counting = 61921.76483744 -60301.14259990 entropy T*S EENTRO = -0.00846326 eigenvalues EBANDS = -2485.86881535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.59756208 eV energy without entropy = -394.58909883 energy(sigma->0) = -394.59474100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.2540054E+01 (-0.6514920E-01) number of electron 674.0000015 magnetization 39.9268279 augmentation part 200.3968775 magnetization 27.0019264 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.708575 electrons x Angstroem Tr[quadrupol] -14391.191766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014688 eV added-field ion interaction 42.431723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76421E+00 rms(broyden)= 0.76420E+00 rms(prec ) = 0.90153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.1819 2.1819 0.9302 0.9302 0.7807 0.7807 0.4804 0.4804 0.3614 0.3614 0.1230 0.2684 0.1929 0.2389 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.06921506 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399644.74811771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.17092960 PAW double counting = 61852.72512276 -60232.28649920 entropy T*S EENTRO = -0.01259167 eigenvalues EBANDS = -2540.32755045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.13761617 eV energy without entropy = -397.12502451 energy(sigma->0) = -397.13341895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.1898946E+01 (-0.5142773E-01) number of electron 674.0000015 magnetization 36.0778197 augmentation part 200.4208813 magnetization 24.0364668 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.776579 electrons x Angstroem Tr[quadrupol] -14390.412858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017643 eV added-field ion interaction 44.186972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82802E+00 rms(broyden)= 0.82802E+00 rms(prec ) = 0.10023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7589 2.3973 2.3973 1.2726 1.2726 0.6771 0.6771 0.6594 0.6594 0.3759 0.3759 0.1230 0.3485 0.2542 0.2542 0.1938 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.82150883 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399625.80841171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.13436616 PAW double counting = 61793.51477808 -60172.93353072 entropy T*S EENTRO = -0.01213132 eigenvalues EBANDS = -2562.02501689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.03656213 eV energy without entropy = -399.02443081 energy(sigma->0) = -399.03251836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.3487127E+01 (-0.1181137E+00) number of electron 674.0000015 magnetization 30.7623755 augmentation part 200.2985470 magnetization 20.1568788 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.759809 electrons x Angstroem Tr[quadrupol] -14390.647026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016889 eV added-field ion interaction 43.232802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83503E+00 rms(broyden)= 0.83502E+00 rms(prec ) = 0.10313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 3.5003 2.3644 1.4383 1.4383 0.6886 0.6886 0.7072 0.7072 0.4901 0.3760 0.3760 0.1230 0.3197 0.2567 0.2463 0.1940 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.86809333 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399629.96402709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80670765 PAW double counting = 61715.93773783 -60094.80485948 entropy T*S EENTRO = -0.01612341 eigenvalues EBANDS = -2558.62309314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.52368887 eV energy without entropy = -402.50756546 energy(sigma->0) = -402.51831440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12977 total energy-change (2. order) :-0.4139397E+01 (-0.1763280E+00) number of electron 674.0000015 magnetization 26.5445931 augmentation part 200.1352455 magnetization 18.3077966 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.679889 electrons x Angstroem Tr[quadrupol] -14391.404173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013523 eV added-field ion interaction 34.628319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84151E+00 rms(broyden)= 0.84151E+00 rms(prec ) = 0.10297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 4.3371 2.4179 1.5224 1.5224 0.6987 0.6987 0.7124 0.7124 0.4998 0.3745 0.3745 0.1230 0.3338 0.2554 0.2471 0.2234 0.1949 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.26697594 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399641.98472422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.76182831 PAW double counting = 61622.24653305 -60000.63442131 entropy T*S EENTRO = -0.03069412 eigenvalues EBANDS = -2539.56045887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.66308577 eV energy without entropy = -406.63239165 energy(sigma->0) = -406.65285440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12240 total energy-change (2. order) :-0.2280375E+01 (-0.8766905E-01) number of electron 674.0000015 magnetization 25.1721634 augmentation part 200.0284991 magnetization 18.8130688 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.592202 electrons x Angstroem Tr[quadrupol] -14392.551799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010260 eV added-field ion interaction 28.395284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71373E+00 rms(broyden)= 0.71372E+00 rms(prec ) = 0.84489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 4.4782 2.4367 1.5398 1.5398 0.6994 0.6994 0.7094 0.7094 0.4784 0.3745 0.3745 0.3327 0.1230 0.2566 0.2433 0.2090 0.1937 0.1615 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.03720450 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399657.08150077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91597065 PAW double counting = 61540.62428570 -59918.57198045 entropy T*S EENTRO = -0.02511765 eigenvalues EBANDS = -2519.11419834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94346092 eV energy without entropy = -408.91834327 energy(sigma->0) = -408.93508837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.8733510E+00 (-0.1075376E-01) number of electron 674.0000015 magnetization 25.6444954 augmentation part 199.9974880 magnetization 19.9249222 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.591371 electrons x Angstroem Tr[quadrupol] -14393.940763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010231 eV added-field ion interaction 49.528621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65112E+00 rms(broyden)= 0.65111E+00 rms(prec ) = 0.75336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 4.4763 2.4310 1.5331 1.5331 0.7003 0.7003 0.7094 0.7094 0.4859 0.3738 0.3738 0.3384 0.1230 0.2573 0.2414 0.2414 0.1928 0.1947 0.1947 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.17057029 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399662.34693689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13505900 PAW double counting = 61515.83093870 -59893.64788514 entropy T*S EENTRO = -0.02405609 eigenvalues EBANDS = -2535.20637721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81681191 eV energy without entropy = -409.79275582 energy(sigma->0) = -409.80879321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) : 0.6714840E-01 (-0.1581159E-02) number of electron 674.0000015 magnetization 27.2834967 augmentation part 200.0069930 magnetization 21.2990019 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.631270 electrons x Angstroem Tr[quadrupol] -14394.512439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011658 eV added-field ion interaction 64.171105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61993E+00 rms(broyden)= 0.61993E+00 rms(prec ) = 0.70501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 4.4960 2.3077 1.4044 1.4916 1.4916 0.7017 0.7017 0.7184 0.7184 0.5015 0.5015 0.3738 0.3738 0.1230 0.3622 0.3061 0.2560 0.2457 0.1940 0.2029 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.81162730 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399660.90440071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13318185 PAW double counting = 61520.60802840 -59898.44186993 entropy T*S EENTRO = -0.02669429 eigenvalues EBANDS = -2551.20141156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74966351 eV energy without entropy = -409.72296923 energy(sigma->0) = -409.74076542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) : 0.5245875E+00 (-0.6560686E-02) number of electron 674.0000015 magnetization 30.4079746 augmentation part 200.0405585 magnetization 23.5028224 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.658705 electrons x Angstroem Tr[quadrupol] -14392.953810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012694 eV added-field ion interaction 47.306639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64381E+00 rms(broyden)= 0.64381E+00 rms(prec ) = 0.74529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 4.5177 2.9310 2.2249 1.4621 1.4621 0.7072 0.7072 0.7204 0.7204 0.6078 0.6078 0.3755 0.3755 0.4055 0.1230 0.3160 0.2597 0.2556 0.2469 0.1941 0.2025 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.94612607 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399651.85192734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61554466 PAW double counting = 61543.03040821 -59920.98027077 entropy T*S EENTRO = -0.02811301 eigenvalues EBANDS = -2543.22871924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22507598 eV energy without entropy = -409.19696297 energy(sigma->0) = -409.21570498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12450 total energy-change (2. order) : 0.1020324E+01 (-0.1447283E-01) number of electron 674.0000015 magnetization 33.9140485 augmentation part 200.0761006 magnetization 25.3460943 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.739288 electrons x Angstroem Tr[quadrupol] -14391.212121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015989 eV added-field ion interaction 42.065172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68950E+00 rms(broyden)= 0.68949E+00 rms(prec ) = 0.81494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 4.6818 4.5340 2.2453 1.4481 1.4481 0.7144 0.7144 0.6887 0.6887 0.7042 0.7042 0.4719 0.3746 0.3746 0.1230 0.3280 0.2948 0.2560 0.2467 0.2267 0.1941 0.2026 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.70136328 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399636.27814096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.70458264 PAW double counting = 61587.14126448 -59965.29456565 entropy T*S EENTRO = -0.02228227 eigenvalues EBANDS = -2553.42884907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.20475211 eV energy without entropy = -408.18246984 energy(sigma->0) = -408.19732469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12440 total energy-change (2. order) : 0.7619511E+00 (-0.1104007E-01) number of electron 674.0000015 magnetization 36.0263990 augmentation part 200.0898057 magnetization 26.0499599 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.820893 electrons x Angstroem Tr[quadrupol] -14390.065479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019714 eV added-field ion interaction 41.809980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70425E+00 rms(broyden)= 0.70425E+00 rms(prec ) = 0.81179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 4.6963 4.5327 2.2458 1.4481 1.4481 0.7144 0.7144 0.6887 0.6887 0.7042 0.7042 0.4719 0.3746 0.3746 0.1230 0.3279 0.2949 0.2560 0.2467 0.2268 0.1941 0.2026 0.1728 0.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.44244599 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399624.13573603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.66820371 PAW double counting = 61618.29808039 -59996.47985793 entropy T*S EENTRO = -0.00498731 eigenvalues EBANDS = -2565.50282530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44280105 eV energy without entropy = -407.43781374 energy(sigma->0) = -407.44113861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) : 0.2816768E+00 (-0.3185434E-02) number of electron 674.0000015 magnetization 22.6445265 augmentation part 200.0963769 magnetization 12.2320703 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.871492 electrons x Angstroem Tr[quadrupol] -14389.329577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022219 eV added-field ion interaction 41.786905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73696E+00 rms(broyden)= 0.73696E+00 rms(prec ) = 0.82528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 6.9216 1.9892 1.9892 2.0845 1.4113 1.4113 0.8667 0.8667 0.7042 0.7042 0.6921 0.6264 0.6264 0.3741 0.3741 0.3622 0.1230 0.3092 0.2610 0.2490 0.2490 0.2029 0.1939 0.1729 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.41686602 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399616.56109026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.06401446 PAW double counting = 61631.28754225 -60009.43415619 entropy T*S EENTRO = -0.00131654 eigenvalues EBANDS = -2573.20485940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.16112422 eV energy without entropy = -407.15980768 energy(sigma->0) = -407.16068537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16065 total energy-change (2. order) :-0.4724488E+01 (-0.1917346E+00) number of electron 674.0000015 magnetization 10.4612214 augmentation part 199.9998168 magnetization 5.3115386 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.470910 electrons x Angstroem Tr[quadrupol] -14394.557490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006488 eV added-field ion interaction 18.364455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60980E+00 rms(broyden)= 0.60976E+00 rms(prec ) = 0.62993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 11.0746 2.3460 2.3460 2.1024 1.4632 1.4632 1.0360 1.0360 0.7021 0.7021 0.6691 0.6691 0.5036 0.5036 0.3742 0.3742 0.1230 0.3541 0.3052 0.2547 0.2547 0.2444 0.2026 0.1940 0.1729 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.01014738 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399685.77378147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29971506 PAW double counting = 61525.36243801 -59903.63033794 entropy T*S EENTRO = -0.02645309 eigenvalues EBANDS = -2480.39921564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88561225 eV energy without entropy = -411.85915916 energy(sigma->0) = -411.87679455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15918 total energy-change (2. order) :-0.2504114E+01 (-0.9331262E-01) number of electron 674.0000015 magnetization 4.5433978 augmentation part 199.9562199 magnetization 2.8447724 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.094268 electrons x Angstroem Tr[quadrupol] -14399.906067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 6.488821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43596E+00 rms(broyden)= 0.43593E+00 rms(prec ) = 0.45436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 13.4055 2.3008 2.3008 2.0474 1.5275 1.5275 1.0289 1.0289 0.7014 0.7014 0.6714 0.6714 0.4987 0.4987 0.3743 0.3743 0.1230 0.3622 0.3303 0.3084 0.2549 0.2501 0.2461 0.2026 0.1940 0.1728 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14074173 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399746.42553500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89779251 PAW double counting = 61406.75650762 -59784.65723591 entropy T*S EENTRO = 0.01572661 eigenvalues EBANDS = -2408.38959909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38972609 eV energy without entropy = -414.40545271 energy(sigma->0) = -414.39496830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13743 total energy-change (2. order) :-0.9386999E+00 (-0.1964463E-01) number of electron 674.0000015 magnetization 3.7115131 augmentation part 199.9666765 magnetization 2.9390806 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.169106 electrons x Angstroem Tr[quadrupol] -14402.196541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000837 eV added-field ion interaction -6.594756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33181E+00 rms(broyden)= 0.33180E+00 rms(prec ) = 0.34395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 14.2901 2.2442 2.2442 1.9783 1.5769 1.5769 1.0074 1.0074 0.6997 0.6997 0.6794 0.6794 0.5198 0.4396 0.4396 0.3737 0.3737 0.4341 0.1230 0.3475 0.3002 0.2561 0.2561 0.2439 0.2026 0.1940 0.1729 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05658733 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399770.97074814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93164553 PAW double counting = 61379.55679108 -59757.52282812 entropy T*S EENTRO = 0.00926871 eigenvalues EBANDS = -2370.66101786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32842603 eV energy without entropy = -415.33769474 energy(sigma->0) = -415.33151560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.1184696E+00 (-0.2686504E-02) number of electron 674.0000015 magnetization 4.2766688 augmentation part 199.9775975 magnetization 3.7404342 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.219750 electrons x Angstroem Tr[quadrupol] -14402.713773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -5.291523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32314E+00 rms(broyden)= 0.32314E+00 rms(prec ) = 0.34825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 15.0882 2.3081 2.3081 1.8491 1.6169 1.6169 0.9810 0.9810 0.8446 0.8446 0.7087 0.7087 0.5624 0.5624 0.5280 0.5280 0.3742 0.3742 0.3488 0.1230 0.3052 0.2554 0.2554 0.2445 0.2120 0.2027 0.1940 0.1728 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.35924453 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399772.90725462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80606623 PAW double counting = 61401.38720710 -59779.53961775 entropy T*S EENTRO = 0.00793967 eigenvalues EBANDS = -2369.83235618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44689558 eV energy without entropy = -415.45483525 energy(sigma->0) = -415.44954214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11108 total energy-change (2. order) :-0.1868928E+00 (-0.3229643E-02) number of electron 674.0000015 magnetization 4.5809808 augmentation part 199.9816024 magnetization 3.9961999 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.199640 electrons x Angstroem Tr[quadrupol] -14402.646581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001166 eV added-field ion interaction -3.615969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32314E+00 rms(broyden)= 0.32314E+00 rms(prec ) = 0.37755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 16.8782 2.5001 2.5001 1.9040 1.9040 1.5566 1.1538 1.1538 0.8477 0.8477 0.7033 0.7033 0.6450 0.6450 0.5160 0.5160 0.3742 0.3742 0.1230 0.3365 0.3230 0.2930 0.2540 0.2540 0.2439 0.2026 0.1940 0.1882 0.1728 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03504478 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399767.74497152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60803381 PAW double counting = 61443.18667028 -59821.58441988 entropy T*S EENTRO = 0.00662933 eigenvalues EBANDS = -2376.41265059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63378836 eV energy without entropy = -415.64041768 energy(sigma->0) = -415.63599813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11784 total energy-change (2. order) :-0.3979898E+00 (-0.6030511E-02) number of electron 674.0000015 magnetization 3.0388672 augmentation part 199.9798231 magnetization 2.4271631 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.146994 electrons x Angstroem Tr[quadrupol] -14402.296654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -7.925326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29426E+00 rms(broyden)= 0.29425E+00 rms(prec ) = 0.36787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 18.8097 2.3724 2.3724 2.0534 2.0534 1.5313 1.2552 1.2552 0.8321 0.8321 0.7015 0.7015 0.6892 0.6892 0.5227 0.4777 0.4777 0.3741 0.3741 0.1230 0.3606 0.3045 0.2883 0.2542 0.2542 0.2439 0.2026 0.1940 0.1881 0.1729 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72622186 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399758.18258647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10062243 PAW double counting = 61497.16267224 -59875.88818510 entropy T*S EENTRO = 0.00513290 eigenvalues EBANDS = -2381.22753150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03177820 eV energy without entropy = -416.03691110 energy(sigma->0) = -416.03348917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.1850053E+00 (-0.2838182E-02) number of electron 674.0000015 magnetization 0.6984551 augmentation part 199.9977996 magnetization 0.3495763 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.227202 electrons x Angstroem Tr[quadrupol] -14402.692502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -7.504597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19517E+00 rms(broyden)= 0.19517E+00 rms(prec ) = 0.22469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 21.3032 2.0945 2.0945 2.2246 2.2246 1.6014 1.3439 1.3439 0.9368 0.9368 0.7029 0.7029 0.7254 0.7254 0.5884 0.4926 0.4926 0.3741 0.3741 0.1230 0.3506 0.3506 0.3043 0.2682 0.2561 0.2492 0.2438 0.2026 0.1940 0.1881 0.1729 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14607299 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399752.55317803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74883001 PAW double counting = 61499.83158178 -59878.69179663 entropy T*S EENTRO = 0.00420512 eigenvalues EBANDS = -2386.97437417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21678350 eV energy without entropy = -416.22098862 energy(sigma->0) = -416.21818520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.2298258E+00 (-0.2546604E-02) number of electron 674.0000015 magnetization 0.5389436 augmentation part 200.0441921 magnetization 0.6452753 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.255744 electrons x Angstroem Tr[quadrupol] -14402.819401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction -13.788668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18016E+00 rms(broyden)= 0.18016E+00 rms(prec ) = 0.21030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 21.9264 2.3553 2.3553 2.0921 2.0921 1.5767 1.3646 1.3646 0.9639 0.9639 0.7036 0.7036 0.7198 0.7198 0.5324 0.5324 0.4817 0.4817 0.3742 0.3742 0.1230 0.3424 0.3424 0.3035 0.2580 0.2523 0.2523 0.2429 0.2026 0.1940 0.1881 0.1729 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.86159831 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399744.24964638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35044874 PAW double counting = 61484.38352804 -59863.35016973 entropy T*S EENTRO = 0.00355781 eigenvalues EBANDS = -2388.71780149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44660925 eV energy without entropy = -416.45016707 energy(sigma->0) = -416.44779519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.7863212E-01 (-0.5949896E-03) number of electron 674.0000015 magnetization 0.7758649 augmentation part 200.0614501 magnetization 0.9184097 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.226957 electrons x Angstroem Tr[quadrupol] -14402.404452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction -14.945243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17621E+00 rms(broyden)= 0.17621E+00 rms(prec ) = 0.21241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 22.0084 2.4251 2.4251 2.1063 2.1063 1.5322 1.3957 1.3957 0.9645 0.9645 0.7047 0.7047 0.7017 0.7017 0.5570 0.5570 0.5215 0.5215 0.3742 0.3742 0.3762 0.3762 0.1230 0.3050 0.2723 0.2540 0.2540 0.2433 0.2026 0.1940 0.2156 0.1882 0.1728 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.70543016 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399734.52512122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21603362 PAW double counting = 61490.75081832 -59869.79771978 entropy T*S EENTRO = 0.00384687 eigenvalues EBANDS = -2397.15040479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52524137 eV energy without entropy = -416.52908825 energy(sigma->0) = -416.52652367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.4819409E-01 (-0.3487069E-03) number of electron 674.0000015 magnetization 1.1019203 augmentation part 200.0699315 magnetization 1.2004062 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.196153 electrons x Angstroem Tr[quadrupol] -14401.904112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction -14.087242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15787E+00 rms(broyden)= 0.15787E+00 rms(prec ) = 0.19257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 22.0860 2.5024 2.5024 2.1112 2.1112 1.4275 1.4275 1.4673 0.9964 0.9964 0.7986 0.7986 0.7040 0.7040 0.6524 0.6524 0.5316 0.4849 0.4849 0.3741 0.3741 0.3581 0.1230 0.3080 0.2983 0.2564 0.2564 0.2487 0.2433 0.2026 0.1940 0.1882 0.1728 0.1666 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56381289 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399723.56092624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12504459 PAW double counting = 61500.01853425 -59879.12908221 entropy T*S EENTRO = 0.00305341 eigenvalues EBANDS = -2408.86574758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57343546 eV energy without entropy = -416.57648887 energy(sigma->0) = -416.57445326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.9120013E-01 (-0.4680238E-03) number of electron 674.0000015 magnetization 1.2492882 augmentation part 200.0783511 magnetization 1.2750023 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.159056 electrons x Angstroem Tr[quadrupol] -14401.206823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000740 eV added-field ion interaction -11.423034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12820E+00 rms(broyden)= 0.12820E+00 rms(prec ) = 0.15380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 22.2640 2.5880 2.5880 2.1169 2.1169 1.3820 1.3820 1.4133 1.1789 1.1789 0.8837 0.8837 0.7026 0.7026 0.6713 0.6713 0.5530 0.4880 0.4880 0.3741 0.3741 0.1230 0.3589 0.3090 0.3090 0.2995 0.2571 0.2499 0.2499 0.2429 0.2026 0.1940 0.1881 0.1729 0.1662 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22840651 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399706.11205977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96783032 PAW double counting = 61509.48229089 -59888.64486699 entropy T*S EENTRO = 0.00295034 eigenvalues EBANDS = -2428.86106233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66463559 eV energy without entropy = -416.66758594 energy(sigma->0) = -416.66561904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.1345957E+00 (-0.5375986E-03) number of electron 674.0000015 magnetization 1.2504806 augmentation part 200.0961962 magnetization 1.2254943 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.108600 electrons x Angstroem Tr[quadrupol] -14400.281369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -7.475395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10199E+00 rms(broyden)= 0.10199E+00 rms(prec ) = 0.12058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 22.3608 2.6699 2.6699 2.1263 2.1263 1.6245 1.4102 1.4102 1.1854 1.1854 0.9023 0.9023 0.7023 0.7023 0.6720 0.6720 0.5268 0.5268 0.5033 0.5033 0.3742 0.3742 0.3581 0.3581 0.1230 0.3046 0.2796 0.2538 0.2538 0.2435 0.2416 0.2026 0.1940 0.1882 0.1729 0.1662 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.17644054 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399680.94979923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73676006 PAW double counting = 61512.99933594 -59892.18327088 entropy T*S EENTRO = 0.00252832 eigenvalues EBANDS = -2457.85310149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79923131 eV energy without entropy = -416.80175963 energy(sigma->0) = -416.80007408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.1014319E+00 (-0.2977276E-03) number of electron 674.0000015 magnetization 1.2202782 augmentation part 200.1102832 magnetization 1.1658334 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.067064 electrons x Angstroem Tr[quadrupol] -14399.613582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -4.416171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84154E-01 rms(broyden)= 0.84153E-01 rms(prec ) = 0.99630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 22.4715 2.8054 2.8054 2.1370 2.1370 1.9675 1.4549 1.4549 1.2984 1.2984 0.7031 0.7031 0.8144 0.8144 0.8077 0.8077 0.6102 0.6102 0.5108 0.5108 0.3742 0.3742 0.4091 0.3601 0.1230 0.3064 0.3015 0.2731 0.2549 0.2519 0.2447 0.2401 0.2026 0.1940 0.1881 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23587727 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399663.10942581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56735946 PAW double counting = 61512.19921381 -59891.39282311 entropy T*S EENTRO = 0.00264461 eigenvalues EBANDS = -2478.67538491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90066325 eV energy without entropy = -416.90330786 energy(sigma->0) = -416.90154478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12421 total energy-change (2. order) :-0.1648732E+00 (-0.9135258E-03) number of electron 674.0000015 magnetization 1.1652074 augmentation part 200.1406347 magnetization 1.0454272 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.028186 electrons x Angstroem Tr[quadrupol] -14398.145715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.687847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55558E-01 rms(broyden)= 0.55555E-01 rms(prec ) = 0.66824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 22.5399 2.9213 2.9213 2.1494 2.1494 2.0099 1.7274 1.7274 1.3106 1.3106 0.8329 0.8329 0.7032 0.7032 0.8037 0.8037 0.6863 0.6863 0.5455 0.4963 0.4963 0.3742 0.3742 0.1230 0.3537 0.3537 0.3101 0.2994 0.2690 0.2535 0.2535 0.2441 0.2392 0.2026 0.1940 0.1882 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34000390 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399626.83665801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27680326 PAW double counting = 61509.66295259 -59888.88201752 entropy T*S EENTRO = 0.00233430 eigenvalues EBANDS = -2520.90083038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06553642 eV energy without entropy = -417.06787072 energy(sigma->0) = -417.06631452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.9819104E-01 (-0.5883907E-03) number of electron 674.0000015 magnetization 0.9783092 augmentation part 200.1569803 magnetization 0.8205352 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.102777 electrons x Angstroem Tr[quadrupol] -14396.845253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction 5.234661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44776E-01 rms(broyden)= 0.44773E-01 rms(prec ) = 0.51759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 22.5964 3.1320 2.5935 2.1560 2.1560 2.1513 2.1513 1.9822 1.3312 1.3312 0.8356 0.8356 0.7031 0.7031 0.8501 0.8501 0.7297 0.7297 0.5384 0.5043 0.5043 0.3742 0.3742 0.3988 0.1230 0.3623 0.3258 0.3076 0.2909 0.2656 0.2533 0.2533 0.2442 0.2392 0.2026 0.1940 0.1882 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88653244 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399598.01958447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09874137 PAW double counting = 61513.25671108 -59892.51491864 entropy T*S EENTRO = 0.00220670 eigenvalues EBANDS = -2553.14529136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16372746 eV energy without entropy = -417.16593416 energy(sigma->0) = -417.16446302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12107 total energy-change (2. order) :-0.5323230E-01 (-0.6891038E-03) number of electron 674.0000015 magnetization 0.5252048 augmentation part 200.1685060 magnetization 0.3655405 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.173945 electrons x Angstroem Tr[quadrupol] -14395.412599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000885 eV added-field ion interaction 6.783458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35380E-01 rms(broyden)= 0.35378E-01 rms(prec ) = 0.38045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 22.7827 6.3924 2.5370 2.5370 2.1524 2.1524 1.9685 1.3545 1.3545 1.2994 1.0606 1.0606 0.8325 0.8325 0.7031 0.7031 0.7307 0.7307 0.6072 0.6072 0.4955 0.4955 0.3742 0.3742 0.1230 0.3628 0.3628 0.3116 0.3021 0.2741 0.2549 0.2512 0.2512 0.2441 0.2386 0.2026 0.1940 0.1882 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43475343 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399568.76582150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97866821 PAW double counting = 61521.22298622 -59900.53621419 entropy T*S EENTRO = 0.00196848 eigenvalues EBANDS = -2583.82517585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21695976 eV energy without entropy = -417.21892824 energy(sigma->0) = -417.21761592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) :-0.5397686E-01 (-0.9057535E-03) number of electron 674.0000015 magnetization 0.3206645 augmentation part 200.1809900 magnetization 0.2182110 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.224444 electrons x Angstroem Tr[quadrupol] -14394.495981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 17.458323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42750E-01 rms(broyden)= 0.42748E-01 rms(prec ) = 0.49063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 22.9639 7.4092 2.5724 2.5724 2.1513 2.1513 2.1320 1.3762 1.3762 1.1972 1.1972 1.0727 0.8401 0.8401 0.7032 0.7032 0.7083 0.7083 0.6352 0.6352 0.4958 0.4958 0.3742 0.3742 0.4307 0.1230 0.3528 0.3528 0.3088 0.2998 0.2737 0.2535 0.2535 0.2445 0.2455 0.2379 0.2026 0.1940 0.1882 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.10902976 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399539.26745943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86206561 PAW double counting = 61527.24875792 -59906.61472888 entropy T*S EENTRO = 0.00178967 eigenvalues EBANDS = -2623.88226672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27093662 eV energy without entropy = -417.27272629 energy(sigma->0) = -417.27153318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.4191897E-01 (-0.2455609E-03) number of electron 674.0000015 magnetization 0.1673584 augmentation part 200.1838696 magnetization 0.1028546 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.251801 electrons x Angstroem Tr[quadrupol] -14393.781240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001855 eV added-field ion interaction 11.322240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28775E-01 rms(broyden)= 0.28773E-01 rms(prec ) = 0.30980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 23.1111 8.0980 2.5711 2.5711 2.3741 2.1501 2.1501 1.3608 1.3608 1.3675 1.3675 0.9172 0.9172 0.8530 0.8530 0.7031 0.7031 0.6919 0.6919 0.5826 0.5826 0.5095 0.5095 0.3742 0.3742 0.1230 0.3824 0.3569 0.3335 0.3119 0.2994 0.2713 0.2549 0.2518 0.2440 0.2453 0.2378 0.2026 0.1940 0.1882 0.1729 0.1661 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97256582 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399532.48829265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81501879 PAW double counting = 61529.80213824 -59909.18736194 entropy T*S EENTRO = 0.00178934 eigenvalues EBANDS = -2624.50058863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31285560 eV energy without entropy = -417.31464494 energy(sigma->0) = -417.31345205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.7606816E-01 (-0.4220631E-03) number of electron 674.0000015 magnetization 0.1183520 augmentation part 200.1796021 magnetization 0.0981529 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.247903 electrons x Angstroem Tr[quadrupol] -14393.410160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction 7.448732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27852E-01 rms(broyden)= 0.27851E-01 rms(prec ) = 0.31038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 23.1854 9.1342 2.6425 2.6425 2.4452 2.1497 2.1497 1.6466 1.6466 1.3231 1.3231 1.0127 1.0127 0.8545 0.8545 0.7031 0.7031 0.7212 0.7212 0.6141 0.6141 0.4996 0.4996 0.5017 0.3742 0.3742 0.1230 0.3573 0.3573 0.3231 0.3021 0.2972 0.2706 0.2539 0.2531 0.2444 0.2442 0.2375 0.2026 0.1940 0.1882 0.1729 0.1685 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09911475 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399530.26317259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74846728 PAW double counting = 61534.92524466 -59914.34214194 entropy T*S EENTRO = 0.00167054 eigenvalues EBANDS = -2622.82998189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38892376 eV energy without entropy = -417.39059429 energy(sigma->0) = -417.38948060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.5327360E-01 (-0.3618120E-03) number of electron 674.0000015 magnetization -0.0460730 augmentation part 200.1722496 magnetization -0.0507546 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.234584 electrons x Angstroem Tr[quadrupol] -14393.612813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction 15.447489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31072E-01 rms(broyden)= 0.31071E-01 rms(prec ) = 0.38601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 23.6826 7.9055 2.8050 2.1017 2.1017 1.9719 1.9719 1.7697 1.2455 1.2455 0.9040 0.9040 0.7220 0.7220 0.7426 0.7426 0.5938 0.5938 0.5276 0.5276 0.4255 0.1077 0.3991 0.3735 0.3292 0.3292 0.2994 0.2890 0.2890 0.1716 0.1661 0.1685 0.2031 0.1957 0.1883 0.2708 0.2535 0.2381 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.09805902 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399528.80358148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71239871 PAW double counting = 61536.49948466 -59915.90603387 entropy T*S EENTRO = 0.00151786 eigenvalues EBANDS = -2632.31591769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44219736 eV energy without entropy = -417.44371522 energy(sigma->0) = -417.44270331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) : 0.7205876E-02 (-0.1367257E-03) number of electron 674.0000015 magnetization 0.0652642 augmentation part 200.1613161 magnetization 0.0970567 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.206862 electrons x Angstroem Tr[quadrupol] -14394.056932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 17.325120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15093E-01 rms(broyden)= 0.15091E-01 rms(prec ) = 0.18814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 23.4255 9.2528 2.7989 2.1058 2.1058 2.1745 2.1745 1.5269 1.2629 1.2629 0.8958 0.8958 0.7751 0.7751 0.8009 0.8009 0.6354 0.6354 0.5207 0.5207 0.4697 0.4500 0.1079 0.3779 0.3668 0.3312 0.3312 0.2998 0.2998 0.1717 0.1661 0.1685 0.1883 0.1957 0.2031 0.2733 0.2573 0.2535 0.2377 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97604856 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399537.70826116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76257702 PAW double counting = 61528.42534118 -59907.75628697 entropy T*S EENTRO = 0.00190166 eigenvalues EBANDS = -2625.40818721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43499148 eV energy without entropy = -417.43689314 energy(sigma->0) = -417.43562537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.3936703E-01 (-0.7915784E-04) number of electron 674.0000015 magnetization 0.1287929 augmentation part 200.1552516 magnetization 0.1320920 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.201607 electrons x Angstroem Tr[quadrupol] -14394.046470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction 18.088052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13263E-01 rms(broyden)= 0.13263E-01 rms(prec ) = 0.17901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 23.2617 10.1649 2.7918 2.1378 2.1378 2.2717 2.2717 1.5561 1.2858 1.2858 1.0616 0.8901 0.8901 0.8080 0.8080 0.7164 0.6971 0.6971 0.5257 0.5257 0.4764 0.4764 0.1092 0.3917 0.3830 0.3479 0.3307 0.3307 0.1662 0.1715 0.1686 0.1883 0.1956 0.2031 0.3007 0.2905 0.2723 0.2381 0.2537 0.2507 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.73904360 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399537.70908206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72987914 PAW double counting = 61527.84515778 -59907.14912030 entropy T*S EENTRO = 0.00187453 eigenvalues EBANDS = -2626.20398663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47435851 eV energy without entropy = -417.47623304 energy(sigma->0) = -417.47498335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.4284077E-01 (-0.6876613E-04) number of electron 674.0000015 magnetization 0.0174736 augmentation part 200.1501234 magnetization 0.0018442 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.188093 electrons x Angstroem Tr[quadrupol] -14394.117179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 17.436752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11479E-01 rms(broyden)= 0.11478E-01 rms(prec ) = 0.15642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 23.4416 10.3237 2.7947 2.1368 2.1368 2.2953 2.2953 1.7610 1.3239 1.3239 1.0192 1.0192 0.8786 0.8786 0.7319 0.7319 0.7386 0.6435 0.6435 0.5301 0.5301 0.5333 0.1091 0.4174 0.3908 0.3735 0.3421 0.3311 0.3311 0.3005 0.2923 0.1662 0.1715 0.1686 0.1883 0.1957 0.2031 0.2721 0.2536 0.2380 0.2491 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.08789695 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399540.08715046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69235484 PAW double counting = 61526.12379174 -59905.40315535 entropy T*S EENTRO = 0.00183544 eigenvalues EBANDS = -2623.20464787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51719928 eV energy without entropy = -417.51903471 energy(sigma->0) = -417.51781109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.2395669E-01 (-0.2416167E-04) number of electron 674.0000015 magnetization -0.0531697 augmentation part 200.1540436 magnetization -0.0487654 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.176599 electrons x Angstroem Tr[quadrupol] -14394.186329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction 16.371236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84840E-02 rms(broyden)= 0.84837E-02 rms(prec ) = 0.11898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 23.4380 11.1811 2.6440 2.1404 2.1404 2.4494 2.4494 1.9767 1.3243 1.3243 1.2357 1.2357 0.8797 0.8797 0.8729 0.7436 0.7436 0.6779 0.6779 0.5249 0.5249 0.5171 0.5171 0.1069 0.3964 0.3964 0.3770 0.3307 0.3307 0.3256 0.1661 0.1685 0.1719 0.1882 0.1958 0.2032 0.2921 0.3003 0.2720 0.2533 0.2380 0.2488 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.02250345 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399541.65521459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66453396 PAW double counting = 61523.46553482 -59902.74744124 entropy T*S EENTRO = 0.00187931 eigenvalues EBANDS = -2620.56482712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54115596 eV energy without entropy = -417.54303527 energy(sigma->0) = -417.54178240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.2517123E-01 (-0.3788228E-04) number of electron 674.0000015 magnetization -0.0284301 augmentation part 200.1568083 magnetization -0.0127117 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.161984 electrons x Angstroem Tr[quadrupol] -14394.235393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000768 eV added-field ion interaction 14.533099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85014E-02 rms(broyden)= 0.85011E-02 rms(prec ) = 0.11158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 18.6437 8.1293 2.0901 2.0901 2.4808 2.3178 2.3178 2.0442 1.3575 1.3575 0.8801 0.8801 0.7486 0.7486 0.6723 0.6723 0.5483 0.5483 0.5170 0.5170 0.4376 0.1230 0.3883 0.3985 0.3571 0.1739 0.1685 0.1662 0.1881 0.2032 0.3295 0.3071 0.3071 0.2971 0.2228 0.2722 0.2390 0.2532 0.2480 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.18451141 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399543.80371723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63810314 PAW double counting = 61521.57198221 -59900.85850783 entropy T*S EENTRO = 0.00196103 eigenvalues EBANDS = -2616.57253537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56632720 eV energy without entropy = -417.56828823 energy(sigma->0) = -417.56698087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8571 total energy-change (2. order) : 0.1356909E-02 (-0.4776242E-05) number of electron 674.0000015 magnetization -0.0147519 augmentation part 200.1563422 magnetization -0.0050315 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.160133 electrons x Angstroem Tr[quadrupol] -14394.304212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000750 eV added-field ion interaction 14.844816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49277E-02 rms(broyden)= 0.49275E-02 rms(prec ) = 0.61509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 18.9513 9.2138 2.0458 2.0458 2.4865 2.4865 2.3169 2.1186 1.3943 1.3943 1.1057 0.7506 0.7506 0.8222 0.6867 0.6064 0.6064 0.4909 0.4909 0.5194 0.5194 0.1131 0.4225 0.3896 0.3896 0.3555 0.1661 0.1685 0.1742 0.1882 0.2032 0.3260 0.2216 0.3078 0.3028 0.2877 0.2721 0.2385 0.2521 0.2477 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49624574 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399544.65862880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64217317 PAW double counting = 61522.27890354 -59901.56864416 entropy T*S EENTRO = 0.00201111 eigenvalues EBANDS = -2616.02890632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56497029 eV energy without entropy = -417.56698140 energy(sigma->0) = -417.56564066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8897 total energy-change (2. order) :-0.5342483E-02 (-0.7714630E-05) number of electron 674.0000015 magnetization -0.0020920 augmentation part 200.1559059 magnetization 0.0037996 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.154672 electrons x Angstroem Tr[quadrupol] -14394.330662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000700 eV added-field ion interaction 14.338596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47629E-02 rms(broyden)= 0.47628E-02 rms(prec ) = 0.67045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 18.8696 9.7336 2.8566 2.8566 2.0377 2.0377 2.1528 2.1528 1.4216 1.4216 1.2722 0.7487 0.7487 0.8463 0.8463 0.7002 0.5565 0.5565 0.5424 0.5424 0.4888 0.4888 0.1140 0.3967 0.3967 0.3571 0.3246 0.3246 0.1661 0.1685 0.1737 0.1878 0.2033 0.3029 0.2175 0.2964 0.2723 0.2581 0.2392 0.2526 0.2496 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99007665 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399545.77141195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64009269 PAW double counting = 61522.38684810 -59901.67833353 entropy T*S EENTRO = 0.00192148 eigenvalues EBANDS = -2614.41138164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57031277 eV energy without entropy = -417.57223425 energy(sigma->0) = -417.57095327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9093 total energy-change (2. order) :-0.3095422E-02 (-0.9039446E-05) number of electron 674.0000015 magnetization -0.0079072 augmentation part 200.1550881 magnetization -0.0048074 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.146939 electrons x Angstroem Tr[quadrupol] -14394.396566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction 13.183322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19758E-02 rms(broyden)= 0.19751E-02 rms(prec ) = 0.21410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 18.8746 10.0933 3.5425 2.6182 2.0514 2.0514 2.0973 2.0973 1.5677 1.3613 1.3613 0.9114 0.9114 0.7546 0.7546 0.6988 0.6211 0.6211 0.5922 0.5922 0.4882 0.4882 0.1095 0.4185 0.3958 0.3958 0.3549 0.1661 0.1685 0.1738 0.1878 0.2032 0.3250 0.2162 0.3126 0.3038 0.2951 0.2725 0.2508 0.2508 0.2387 0.2474 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.83487056 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399548.08182312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64190986 PAW double counting = 61522.34676980 -59901.63721807 entropy T*S EENTRO = 0.00197280 eigenvalues EBANDS = -2610.95176547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57340819 eV energy without entropy = -417.57538099 energy(sigma->0) = -417.57406579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7365 total energy-change (2. order) :-0.9080217E-03 (-0.2346236E-05) number of electron 674.0000015 magnetization -0.0121818 augmentation part 200.1550242 magnetization -0.0082150 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.143872 electrons x Angstroem Tr[quadrupol] -14394.408411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 12.478822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21899E-02 rms(broyden)= 0.21897E-02 rms(prec ) = 0.26301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 18.8981 10.4664 3.7690 2.0572 2.0572 2.5214 2.1974 1.9227 1.9227 1.3669 1.3669 0.9507 0.9507 0.7885 0.7885 0.7164 0.6826 0.6826 0.5780 0.5780 0.4998 0.4750 0.1014 0.4350 0.3966 0.3966 0.3549 0.1661 0.1685 0.1738 0.1878 0.2032 0.3249 0.2162 0.3125 0.3040 0.2943 0.3001 0.2723 0.2388 0.2515 0.2515 0.2485 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13039712 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399548.91475868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64271420 PAW double counting = 61522.16994880 -59901.45964401 entropy T*S EENTRO = 0.00197631 eigenvalues EBANDS = -2609.41682540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57431621 eV energy without entropy = -417.57629252 energy(sigma->0) = -417.57497498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7121 total energy-change (2. order) :-0.6929175E-03 (-0.1736450E-05) number of electron 674.0000015 magnetization 0.0102302 augmentation part 200.1550407 magnetization 0.0146045 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.142093 electrons x Angstroem Tr[quadrupol] -14394.398948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction 11.900560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11609E-02 rms(broyden)= 0.11606E-02 rms(prec ) = 0.12640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 11.6624 9.5473 3.0539 1.9422 1.9422 2.4370 2.0417 2.0417 1.4496 1.4496 1.3870 0.6621 0.6621 0.8206 0.7399 0.6336 0.6336 0.0586 0.5395 0.5395 0.4646 0.4646 0.3917 0.3715 0.3439 0.1661 0.1684 0.1729 0.1874 0.3269 0.3093 0.2945 0.2721 0.2691 0.2291 0.2315 0.2553 0.2498 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.55214924 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399549.26396357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64301618 PAW double counting = 61522.05471855 -59901.34359882 entropy T*S EENTRO = 0.00196815 eigenvalues EBANDS = -2608.49117430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57500913 eV energy without entropy = -417.57697729 energy(sigma->0) = -417.57566518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7043 total energy-change (2. order) :-0.6106901E-03 (-0.1470742E-05) number of electron 674.0000015 magnetization 0.0073250 augmentation part 200.1546304 magnetization 0.0066040 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.141026 electrons x Angstroem Tr[quadrupol] -14394.383059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction 11.390482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10175E-02 rms(broyden)= 0.10172E-02 rms(prec ) = 0.11632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 12.1369 9.4890 3.2611 1.9641 1.9641 2.4325 2.0826 2.0826 1.5163 1.5163 1.4816 0.6662 0.6662 0.7776 0.7776 0.6642 0.6642 0.0600 0.5748 0.5332 0.4669 0.4669 0.3920 0.3744 0.1661 0.1684 0.1728 0.1874 0.3446 0.3446 0.3271 0.3094 0.2945 0.2281 0.2313 0.2723 0.2643 0.2448 0.2448 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.04208041 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399549.51467799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64381258 PAW double counting = 61522.28405734 -59901.57188832 entropy T*S EENTRO = 0.00196722 eigenvalues EBANDS = -2607.73284650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57561982 eV energy without entropy = -417.57758704 energy(sigma->0) = -417.57627556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6183 total energy-change (2. order) :-0.3592706E-03 (-0.5712522E-06) number of electron 674.0000015 magnetization 0.0005988 augmentation part 200.1547325 magnetization -0.0003708 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.139575 electrons x Angstroem Tr[quadrupol] -14394.376060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction 10.856844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96082E-03 rms(broyden)= 0.96057E-03 rms(prec ) = 0.12765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 12.8651 9.3919 3.4540 1.9550 1.9550 2.4326 2.2026 1.8469 1.8469 1.4326 1.4326 0.8688 0.8688 0.6840 0.6840 0.7089 0.7089 0.6070 0.0593 0.5672 0.5208 0.4709 0.4709 0.3911 0.3747 0.3448 0.1661 0.1684 0.1728 0.1874 0.3271 0.3106 0.2960 0.2851 0.2230 0.2724 0.2642 0.2321 0.2494 0.2466 0.2466 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50845457 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399549.83379497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64379555 PAW double counting = 61522.20213517 -59901.48988665 entropy T*S EENTRO = 0.00196874 eigenvalues EBANDS = -2606.88052694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57597909 eV energy without entropy = -417.57794784 energy(sigma->0) = -417.57663534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.3029274E-03 (-0.2928822E-06) number of electron 674.0000015 magnetization -0.0015244 augmentation part 200.1547914 magnetization -0.0015113 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.138448 electrons x Angstroem Tr[quadrupol] -14394.386824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction 10.769129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95762E-03 rms(broyden)= 0.95739E-03 rms(prec ) = 0.13294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 13.1783 9.3737 3.5177 1.9505 1.9505 2.4375 2.2508 1.9140 1.9140 1.4515 1.4515 1.1481 0.6566 0.6566 0.7752 0.7232 0.7232 0.6662 0.0578 0.5618 0.5035 0.5035 0.4650 0.4650 0.3892 0.3708 0.1660 0.1684 0.1729 0.1874 0.3375 0.3276 0.3115 0.2208 0.2952 0.2832 0.2316 0.2725 0.2643 0.2494 0.2461 0.2461 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.42074852 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.06616645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64370979 PAW double counting = 61522.15732343 -59901.44562611 entropy T*S EENTRO = 0.00196585 eigenvalues EBANDS = -2606.56011248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57628202 eV energy without entropy = -417.57824787 energy(sigma->0) = -417.57693730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4042 total energy-change (2. order) :-0.1836847E-03 (-0.2073851E-06) number of electron 674.0000015 magnetization -0.0037865 augmentation part 200.1547970 magnetization -0.0034028 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.137806 electrons x Angstroem Tr[quadrupol] -14394.373651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 10.308094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68007E-03 rms(broyden)= 0.67976E-03 rms(prec ) = 0.94208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 13.1847 9.5693 3.6903 1.9588 1.9588 2.4530 2.2387 2.0014 2.0014 1.5188 1.5188 1.2861 0.6737 0.6737 0.8171 0.8171 0.7062 0.7062 0.5867 0.5867 0.0583 0.5347 0.4800 0.4800 0.3984 0.3808 0.3665 0.1661 0.1684 0.1725 0.1872 0.3247 0.3247 0.3122 0.2975 0.2206 0.2791 0.2726 0.2319 0.2602 0.2491 0.2475 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.95971913 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.23943128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64385622 PAW double counting = 61522.19352724 -59901.48236127 entropy T*S EENTRO = 0.00196974 eigenvalues EBANDS = -2605.92562090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57646571 eV energy without entropy = -417.57843544 energy(sigma->0) = -417.57712228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) :-0.1321380E-03 (-0.1915113E-06) number of electron 674.0000015 magnetization -0.0022153 augmentation part 200.1548366 magnetization -0.0011428 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.136981 electrons x Angstroem Tr[quadrupol] -14394.383745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 10.246338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42516E-03 rms(broyden)= 0.42464E-03 rms(prec ) = 0.57644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 11.2481 7.0215 3.8593 2.2008 2.2008 1.8161 1.8161 1.3250 1.3250 1.6500 1.0702 0.9148 0.8328 0.8328 0.6733 0.6733 0.6681 0.0548 0.6277 0.5932 0.5129 0.4760 0.4760 0.3906 0.1683 0.1660 0.1871 0.3575 0.3547 0.3168 0.3168 0.2996 0.2269 0.2352 0.2434 0.2472 0.2546 0.2590 0.2743 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.89796888 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.45461876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64409169 PAW double counting = 61522.23159206 -59901.52101415 entropy T*S EENTRO = 0.00196852 eigenvalues EBANDS = -2605.64846152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57659784 eV energy without entropy = -417.57856637 energy(sigma->0) = -417.57725402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3448 total energy-change (2. order) :-0.3588601E-04 (-0.9550270E-07) number of electron 674.0000015 magnetization -0.0039723 augmentation part 200.1548370 magnetization -0.0031712 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.136594 electrons x Angstroem Tr[quadrupol] -14394.389417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction 10.217435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25058E-03 rms(broyden)= 0.24972E-03 rms(prec ) = 0.33556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 11.2941 6.8644 4.0676 2.2091 2.2091 1.3697 1.3697 1.8433 1.8433 1.6400 1.0742 0.9953 0.6629 0.6629 0.8149 0.8149 0.7168 0.7168 0.0545 0.5700 0.5082 0.4759 0.4759 0.4635 0.3923 0.1683 0.1660 0.1871 0.3580 0.3370 0.3274 0.2230 0.3034 0.2920 0.2374 0.2434 0.2469 0.2548 0.2548 0.2745 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86906925 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.57915606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64434316 PAW double counting = 61522.24172607 -59901.53125499 entropy T*S EENTRO = 0.00197193 eigenvalues EBANDS = -2605.49520854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57663373 eV energy without entropy = -417.57860566 energy(sigma->0) = -417.57729104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.2033762E-04 (-0.4575703E-07) number of electron 674.0000015 magnetization -0.0014605 augmentation part 200.1548543 magnetization -0.0003343 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.136337 electrons x Angstroem Tr[quadrupol] -14394.393326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000544 eV added-field ion interaction 10.198160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26412E-03 rms(broyden)= 0.26332E-03 rms(prec ) = 0.30150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 11.3327 7.6283 4.0736 2.4697 2.2288 1.3226 1.3226 1.7677 1.7677 1.6324 1.1752 1.1752 0.6577 0.6577 0.8553 0.7591 0.7591 0.7550 0.0543 0.5525 0.5525 0.5310 0.4869 0.4869 0.3959 0.3683 0.3683 0.1660 0.1684 0.1871 0.2116 0.3226 0.3161 0.2255 0.2988 0.2432 0.2432 0.2487 0.2584 0.2747 0.2774 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84979635 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.65506294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64440539 PAW double counting = 61522.19963622 -59901.48912732 entropy T*S EENTRO = 0.00196939 eigenvalues EBANDS = -2605.40014658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57665407 eV energy without entropy = -417.57862346 energy(sigma->0) = -417.57731053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2650 total energy-change (2. order) :-0.9805241E-05 (-0.2333208E-07) number of electron 674.0000015 magnetization -0.0014605 augmentation part 200.1548543 magnetization -0.0003343 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.136156 electrons x Angstroem Tr[quadrupol] -14394.396416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction 10.184680 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83631828 Ewald energy TEWEN = 349697.32124212 -Hartree energ DENC = -399550.72694601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64459668 PAW double counting = 61522.19971014 -59901.48915333 entropy T*S EENTRO = 0.00197196 eigenvalues EBANDS = -2605.31503703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57666387 eV energy without entropy = -417.57863583 energy(sigma->0) = -417.57732119 -------------------------------------------------------------------------------------------------------- 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 -73.9688 2 -73.9676 3 -73.9701 4 -73.9641 5 -73.9625 6 -73.9468 7 -73.9644 8 -73.9622 9 -73.9483 10 -73.9626 11 -73.9645 12 -73.9641 13 -73.9476 14 -73.9620 15 -73.9621 16 -73.9446 17 -74.4819 18 -74.4747 19 -74.4848 20 -74.4706 21 -74.4802 22 -74.4714 23 -74.4762 24 -74.4479 25 -74.4805 26 -74.4838 27 -74.4709 28 -74.4533 29 -74.4947 30 -74.4889 31 -74.4490 32 -74.4899 33 -74.4620 34 -74.4541 35 -74.4753 36 -74.4632 37 -74.4594 38 -74.4658 39 -74.4661 40 -74.4594 41 -74.4602 42 -74.4695 43 -74.4664 44 -74.4651 45 -74.4631 46 -74.4691 47 -74.4647 48 -74.4569 49 -74.0032 50 -73.9330 51 -74.2704 52 -73.9411 53 -73.9350 54 -73.9567 55 -73.9306 56 -73.9718 57 -73.9350 58 -73.9364 59 -73.9523 60 -73.9659 61 -73.9659 62 -73.9488 63 -73.9731 64 -73.9652 65 -41.3180 66 -41.1657 67 -40.0720 68 -40.7511 69 -77.9605 70 -77.2701 71 -75.7740 72 -76.0908 73 -94.4203 E-fermi : -0.2933 XC(G=0): -5.1698 alpha+bet : -5.3687 Fermi energy: -0.2933434998 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.7467 1.00000 2 -22.2228 1.00000 3 -21.6312 1.00000 4 -19.9913 1.00000 5 -10.5313 1.00000 6 -10.0935 1.00000 7 -9.9148 1.00000 8 -9.6927 1.00000 9 -8.5531 1.00000 10 -8.0842 1.00000 11 -8.0794 1.00000 12 -8.0779 1.00000 13 -8.0759 1.00000 14 -8.0692 1.00000 15 -8.0689 1.00000 16 -7.5501 1.00000 17 -7.4147 1.00000 18 -7.3804 1.00000 19 -7.1612 1.00000 20 -7.1447 1.00000 21 -7.1406 1.00000 22 -7.0549 1.00000 23 -7.0029 1.00000 24 -6.9988 1.00000 25 -6.9977 1.00000 26 -6.9824 1.00000 27 -6.9814 1.00000 28 -6.9798 1.00000 29 -6.9772 1.00000 30 -6.9766 1.00000 31 -6.7636 1.00000 32 -6.5400 1.00000 33 -6.5369 1.00000 34 -6.5263 1.00000 35 -6.2421 1.00000 36 -6.2361 1.00000 37 -6.2341 1.00000 38 -6.2339 1.00000 39 -6.2332 1.00000 40 -6.2314 1.00000 41 -6.2295 1.00000 42 -6.2287 1.00000 43 -6.2273 1.00000 44 -6.2263 1.00000 45 -6.2245 1.00000 46 -6.2225 1.00000 47 -6.2202 1.00000 48 -6.2194 1.00000 49 -6.2156 1.00000 50 -6.1354 1.00000 51 -6.1311 1.00000 52 -6.1281 1.00000 53 -6.0958 1.00000 54 -6.0821 1.00000 55 -6.0734 1.00000 56 -6.0684 1.00000 57 -6.0664 1.00000 58 -6.0653 1.00000 59 -6.0592 1.00000 60 -5.9715 1.00000 61 -5.8938 1.00000 62 -5.8757 1.00000 63 -5.8712 1.00000 64 -5.8701 1.00000 65 -5.8660 1.00000 66 -5.8585 1.00000 67 -5.7759 1.00000 68 -5.7530 1.00000 69 -5.7490 1.00000 70 -5.7470 1.00000 71 -5.7441 1.00000 72 -5.7429 1.00000 73 -5.6857 1.00000 74 -5.4039 1.00000 75 -5.3974 1.00000 76 -5.3946 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-.173E+01 -.930E-05 -.376E-03 0.177E-02 ----------------------------------------------------------------------------------------------- -.164E+02 0.624E+01 0.280E+02 -.313E-12 0.000E+00 -.150E-10 0.164E+02 -.624E+01 -.277E+02 -.350E-03 -.733E-03 -.271E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08667 6.40146 29.04268 -0.006229 0.006115 -0.105140 9.70111 8.80130 29.04255 -0.000979 -0.003642 -0.107782 8.31558 6.40147 29.04278 0.004577 0.006696 -0.104593 6.92935 8.80169 29.04108 -0.002556 0.004054 -0.130199 12.47241 4.00057 29.04308 -0.003080 -0.001056 -0.090719 11.08599 1.60004 29.04108 -0.008369 0.000929 -0.125597 9.70108 4.00062 29.04119 -0.000919 -0.002421 -0.126821 2.77140 1.60033 29.04288 -0.005077 0.003918 -0.095820 15.24450 8.80260 29.04145 -0.002435 0.010603 -0.121557 13.85852 6.40184 29.04305 -0.003595 0.005771 -0.091418 12.47293 8.80174 29.04133 0.000783 0.004062 -0.123335 5.54366 6.40177 29.04310 -0.000321 0.006615 -0.093674 8.31617 1.60001 29.04114 0.007056 -0.001168 -0.126059 6.92994 4.00071 29.04302 0.003006 0.000933 -0.095264 5.54397 1.60005 29.04301 0.001389 -0.000894 -0.093344 4.15758 4.00084 29.04211 -0.004008 0.001850 -0.104152 12.47258 7.19993 2.27103 0.001161 -0.014980 0.045324 11.08772 4.80116 2.27070 0.010550 -0.001709 0.040204 9.70128 7.20072 2.27332 0.003060 -0.005814 0.074996 2.77410 4.79868 2.27689 0.020818 -0.020486 0.112474 11.08615 9.60121 2.27077 -0.007904 -0.004113 0.042100 4.15669 2.40261 2.27592 -0.009190 0.015503 0.100623 2.77277 0.00003 2.27018 0.010361 0.000955 0.033647 1.39010 2.40236 2.27378 0.048323 0.021589 0.076902 8.31564 4.80146 2.27019 0.003176 0.000763 0.034424 6.93014 7.20101 2.27052 0.004844 -0.002271 0.040966 5.54099 4.79919 2.27479 -0.020825 -0.016275 0.085531 4.15760 7.19749 2.27213 -0.000336 -0.042970 0.057923 9.70220 2.39903 2.27049 0.014587 -0.009568 0.039058 8.31607 0.00055 2.27052 0.005040 0.001465 0.038221 6.92639 2.40146 2.27178 -0.034711 0.012215 0.051952 11.08698 0.00072 2.26989 0.007614 0.004685 0.028930 5.53387 3.19823 4.53652 0.010071 -0.000613 0.059085 4.15997 5.58849 4.54273 0.003714 0.007516 0.065974 2.78484 3.20188 4.55090 -0.005906 -0.004468 0.064350 12.47349 5.59669 4.52487 -0.002627 -0.000369 0.066332 6.93555 0.79658 4.51812 0.000254 0.003726 0.055863 11.09163 7.99633 4.52211 0.005131 0.005341 0.052565 4.15906 0.79123 4.52240 0.000221 0.000958 0.065322 13.86404 7.99717 4.51723 0.001665 0.001622 0.054450 9.70271 5.59286 4.52554 -0.000903 -0.007841 0.053037 8.32179 3.18908 4.51186 -0.006501 0.001390 0.056260 6.93390 5.59997 4.51860 0.001618 -0.003875 0.062345 11.09190 3.19299 4.51805 -0.002879 -0.001243 0.059583 8.31554 7.99609 4.52355 -0.007172 0.003893 0.052629 1.38582 0.79742 4.51732 -0.000707 -0.000271 0.055183 5.54194 7.99999 4.51501 -0.001388 -0.000550 0.053717 9.70379 0.79469 4.52830 0.001625 0.001852 0.047420 6.95709 3.98641 6.78211 -0.007623 0.000011 -0.019264 5.55639 1.56565 6.81357 -0.004687 0.009742 0.002890 4.15973 3.98142 6.88032 -0.001439 -0.002592 -0.071229 8.32304 1.58495 6.83349 -0.001274 0.002005 -0.004425 5.55895 6.40794 6.81199 -0.007439 -0.011642 0.006317 15.24853 8.79136 6.82633 0.001949 0.003797 -0.011186 13.85149 6.40450 6.81975 0.005456 -0.007713 -0.001939 12.47868 8.78771 6.82348 -0.002448 0.001152 -0.012129 2.76649 1.56681 6.81615 0.005642 0.011010 0.003774 12.45515 3.99070 6.81991 0.009830 -0.001485 -0.002774 11.08902 1.58723 6.82616 -0.004557 -0.002086 -0.005726 9.70833 3.98808 6.82837 -0.002868 0.002459 -0.008810 9.70511 8.78240 6.82472 -0.004277 0.000818 -0.012082 8.32319 6.39071 6.83765 -0.003110 -0.002344 0.002766 6.93297 8.78809 6.82276 0.000931 -0.002035 -0.013580 11.08692 6.39076 6.82724 -0.001579 -0.001170 -0.012602 7.22538 3.38183 9.60639 0.062724 0.111560 -0.102993 7.22490 4.90155 9.23462 0.272498 0.262657 -0.354911 5.17198 4.14032 9.38525 0.155454 0.038819 -0.055041 3.78491 4.90740 9.32249 -0.021473 -0.030386 0.023433 6.75284 4.22882 9.76899 -0.433848 -0.370116 -0.691412 4.21403 4.05139 9.12026 -0.506255 -0.008013 -0.031100 8.51124 4.48682 11.73938 -2.042283 0.048962 0.603778 6.44092 5.74673 12.49559 0.432973 -0.970417 -0.706470 7.03261 4.48985 11.99772 2.065674 0.928582 1.382798 ----------------------------------------------------------------------------------- total drift: 0.000383 0.000452 0.004175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2322732090 eV energy without entropy= -455.2342451715 energy(sigma->0) = -455.23293053 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.795 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.795 8 0.376 0.215 7.203 7.794 9 0.376 0.215 7.205 7.796 10 0.376 0.215 7.203 7.794 11 0.376 0.215 7.204 7.795 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.796 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.204 7.795 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.367 0.275 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.841 24 0.366 0.274 7.202 7.842 25 0.367 0.276 7.198 7.840 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.276 7.196 7.839 30 0.366 0.276 7.197 7.839 31 0.366 0.275 7.202 7.842 32 0.367 0.276 7.197 7.839 33 0.366 0.274 7.197 7.838 34 0.365 0.273 7.197 7.835 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.838 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.223 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.148 0.610 0.348 2.106 66 1.150 0.635 0.351 2.136 67 1.148 0.735 0.343 2.226 68 1.167 0.621 0.349 2.137 69 0.147 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.618 0.000 0.774 72 0.155 0.619 0.000 0.775 73 0.528 0.682 0.098 1.307 -------------------------------------------------- tot 29.46 21.50 462.34 513.30 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): 6351.793 User time (sec): 4781.092 System time (sec): 1570.702 Elapsed time (sec): 6356.624 Maximum memory used (kb): 219700. Average memory used (kb): N/A Minor page faults: 220755 Major page faults: 6 Voluntary context switches: 2985