vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 20:33:50 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.666 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81 19 2.81 2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.81 19 2.81 3 0.416 0.666 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.81 4 0.166 0.916 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.81 26 2.81 23 2.81 5 0.916 0.416 1.000- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.80 24 2.81 20 2.82 6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.80 29 2.80 24 2.83 7 0.666 0.416 0.999- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81 18 2.81 8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.80 24 2.81 22 2.82 9 0.916 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.82 10 0.916 0.666 0.999- 11 2.77 1 2.77 12 2.77 5 2.77 9 2.77 16 2.77 28 2.80 17 2.80 20 2.82 11 0.666 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 13 2.77 1 2.77 30 2.81 21 2.81 17 2.81 12 0.166 0.666 0.999- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.666 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.81 29 2.81 31 2.82 14 0.416 0.416 0.999- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.80 31 2.81 27 2.81 15 0.416 0.166 0.999- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.82 16 0.166 0.416 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.81 20 2.81 22 2.81 17 0.749 0.749 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.81 11 2.81 18 0.749 0.499 0.079- 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 2.78 5 2.80 1 2.81 7 2.81 19 0.499 0.749 0.079- 45 2.75 38 2.76 41 2.76 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 1.000 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.78 17 2.78 16 2.81 5 2.82 10 2.82 21 0.499 0.999 0.079- 39 2.76 38 2.76 37 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.80 2 2.81 11 2.81 22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.81 8 2.82 15 2.82 23 0.249 0.999 0.079- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.80 2 2.80 4 2.81 24 1.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.78 8 2.81 5 2.81 6 2.83 25 0.499 0.499 0.079- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 26 0.249 0.749 0.079- 43 2.75 47 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.81 27 0.249 0.499 0.079- 43 2.75 20 2.76 34 2.76 22 2.76 33 2.76 28 2.77 31 2.77 25 2.78 26 2.78 16 2.81 14 2.81 12 2.81 28 1.000 0.749 0.079- 47 2.75 40 2.75 27 2.77 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.82 29 0.750 0.249 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.81 7 2.81 30 0.749 1.000 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 31 2.78 17 2.78 28 2.78 13 2.81 9 2.81 11 2.81 31 0.498 0.250 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.81 13 2.82 32 0.999 1.000 0.079- 47 2.75 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 4 2.81 9 2.81 33 0.332 0.333 0.157- 35 2.75 22 2.75 49 2.76 34 2.76 27 2.76 31 2.77 39 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.83 34 0.083 0.582 0.157- 35 2.75 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.78 57 2.79 51 2.80 36 0.833 0.582 0.156- 20 2.75 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.583 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.583 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.80 39 0.333 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.833 0.833 0.156- 28 2.75 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.80 41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.75 25 2.76 48 2.76 37 2.76 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.333 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 49 2.77 41 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.833 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.75 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.082 0.833 0.156- 28 2.75 32 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.082 0.156- 42 2.76 29 2.76 30 2.76 32 2.76 47 2.76 40 2.77 44 2.77 46 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 42 2.75 33 2.76 60 2.76 52 2.77 43 2.77 62 2.77 50 2.79 53 2.80 51 2.80 50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 49 2.79 51 2.79 33 2.80 51 0.166 0.415 0.237- 68 2.66 67 2.70 58 2.78 57 2.79 55 2.79 50 2.79 35 2.80 49 2.80 53 2.80 33 2.83 34 2.84 52 0.667 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.166 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.79 49 2.80 51 2.80 54 0.916 0.916 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.81 55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 34 2.79 53 2.79 40 2.79 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.77 50 2.79 51 2.79 35 2.79 46 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.80 36 2.80 59 0.916 0.165 0.235- 58 2.77 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.667 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.417 0.915 0.235- 64 2.76 50 2.76 62 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.417 0.665 0.236- 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 45 2.81 43 2.81 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 54 2.77 59 2.77 45 2.79 46 2.80 47 2.81 64 0.666 0.665 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.80 65 0.490 0.356 0.326- 69 0.99 66 1.58 67 2.33 66 0.405 0.518 0.316- 69 1.00 65 1.58 67 2.28 49 2.64 67 0.251 0.439 0.322- 70 1.01 68 1.58 66 2.28 65 2.33 51 2.70 68 0.087 0.529 0.320- 70 0.98 67 1.58 51 2.66 69 0.398 0.440 0.330- 65 0.99 66 1.00 70 0.164 0.434 0.315- 68 0.98 67 1.01 71 0.542 0.463 0.406- 72 0.292 0.591 0.424- 73 0.416 0.458 0.416- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665631720 0.666180680 0.999365540 0.415825640 0.915987510 0.999336760 0.415801600 0.666197180 0.999333710 0.165702440 0.916184500 0.999165490 0.915740350 0.416036040 0.999526440 0.915606490 0.166093860 0.999256270 0.665827960 0.416006840 0.999215430 0.165697870 0.166152320 0.999538700 0.915555530 0.916365830 0.999201270 0.915601600 0.666222210 0.999423040 0.665746050 0.916112160 0.999230300 0.165685700 0.666232020 0.999349210 0.666005750 0.165968020 0.999238690 0.415876680 0.416020460 0.999363360 0.415860100 0.165972940 0.999482570 0.165709700 0.416047540 0.999435940 0.749258530 0.749064590 0.078704450 0.749323760 0.499447720 0.078682090 0.499266900 0.749273930 0.078867910 0.999904570 0.498895760 0.079281830 0.499017360 0.999268180 0.078707840 0.248732870 0.249959230 0.079279140 0.249394680 0.999459620 0.078630360 0.999949210 0.249985680 0.079086510 0.499225540 0.499476710 0.078523790 0.249274080 0.749452890 0.078546510 0.248854280 0.499054380 0.078932900 0.999507830 0.748608660 0.078677310 0.749580870 0.249150690 0.078662430 0.749181470 0.999569800 0.078635800 0.498368320 0.249618580 0.078739400 0.999082410 0.999745510 0.078527840 0.331542300 0.332602980 0.156524760 0.083091900 0.581912810 0.156630180 0.083649320 0.333160170 0.157411790 0.832679790 0.582305720 0.156243790 0.582975230 0.082568760 0.155991650 0.583091750 0.832362940 0.156073300 0.332908570 0.081973360 0.156228230 0.832998770 0.832597330 0.155852050 0.583122470 0.581862860 0.156106670 0.583548760 0.331648080 0.155651110 0.332855060 0.582882360 0.155757640 0.833381230 0.332018540 0.156014540 0.332567500 0.832517930 0.156024650 0.082587960 0.082748220 0.155989580 0.082171590 0.833043880 0.155656240 0.832920960 0.082440980 0.156220450 0.418289340 0.414922060 0.233145190 0.417977590 0.163166670 0.234971150 0.165854260 0.414871820 0.237169300 0.666899680 0.164869590 0.235485910 0.166402740 0.667330510 0.234460760 0.916339340 0.915563870 0.235157290 0.914519450 0.666951600 0.234951620 0.666648660 0.915056370 0.235147190 0.166756700 0.163213340 0.235251900 0.914517710 0.415333210 0.235263640 0.916373380 0.164993150 0.235291840 0.666698030 0.415103150 0.235259750 0.416813660 0.914521430 0.235210380 0.416846020 0.665263300 0.235525930 0.166611950 0.915103480 0.235040410 0.666058950 0.665322410 0.235280110 0.489727560 0.356017660 0.325777800 0.405437080 0.517914700 0.315972230 0.251414310 0.438786970 0.322041470 0.087121490 0.528828690 0.320194810 0.397931710 0.440364660 0.330411350 0.164387290 0.434380330 0.315041810 0.541794220 0.463074200 0.405504010 0.292447370 0.590708710 0.423846300 0.416404600 0.458198600 0.416053760 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66563172 0.66618068 0.99936554 0.41582564 0.91598751 0.99933676 0.41580160 0.66619718 0.99933371 0.16570244 0.91618450 0.99916549 0.91574035 0.41603604 0.99952644 0.91560649 0.16609386 0.99925627 0.66582796 0.41600684 0.99921543 0.16569787 0.16615232 0.99953870 0.91555553 0.91636583 0.99920127 0.91560160 0.66622221 0.99942304 0.66574605 0.91611216 0.99923030 0.16568570 0.66623202 0.99934921 0.66600575 0.16596802 0.99923869 0.41587668 0.41602046 0.99936336 0.41586010 0.16597294 0.99948257 0.16570970 0.41604754 0.99943594 0.74925853 0.74906459 0.07870445 0.74932376 0.49944772 0.07868209 0.49926690 0.74927393 0.07886791 0.99990457 0.49889576 0.07928183 0.49901736 0.99926818 0.07870784 0.24873287 0.24995923 0.07927914 0.24939468 0.99945962 0.07863036 0.99994921 0.24998568 0.07908651 0.49922554 0.49947671 0.07852379 0.24927408 0.74945289 0.07854651 0.24885428 0.49905438 0.07893290 0.99950783 0.74860866 0.07867731 0.74958087 0.24915069 0.07866243 0.74918147 0.99956980 0.07863580 0.49836832 0.24961858 0.07873940 0.99908241 0.99974551 0.07852784 0.33154230 0.33260298 0.15652476 0.08309190 0.58191281 0.15663018 0.08364932 0.33316017 0.15741179 0.83267979 0.58230572 0.15624379 0.58297523 0.08256876 0.15599165 0.58309175 0.83236294 0.15607330 0.33290857 0.08197336 0.15622823 0.83299877 0.83259733 0.15585205 0.58312247 0.58186286 0.15610667 0.58354876 0.33164808 0.15565111 0.33285506 0.58288236 0.15575764 0.83338123 0.33201854 0.15601454 0.33256750 0.83251793 0.15602465 0.08258796 0.08274822 0.15598958 0.08217159 0.83304388 0.15565624 0.83292096 0.08244098 0.15622045 0.41828934 0.41492206 0.23314519 0.41797759 0.16316667 0.23497115 0.16585426 0.41487182 0.23716930 0.66689968 0.16486959 0.23548591 0.16640274 0.66733051 0.23446076 0.91633934 0.91556387 0.23515729 0.91451945 0.66695160 0.23495162 0.66664866 0.91505637 0.23514719 0.16675670 0.16321334 0.23525190 0.91451771 0.41533321 0.23526364 0.91637338 0.16499315 0.23529184 0.66669803 0.41510315 0.23525975 0.41681366 0.91452143 0.23521038 0.41684602 0.66526330 0.23552593 0.16661195 0.91510348 0.23504041 0.66605895 0.66532241 0.23528011 0.48972756 0.35601766 0.32577780 0.40543708 0.51791470 0.31597223 0.25141431 0.43878697 0.32204147 0.08712149 0.52882869 0.32019481 0.39793171 0.44036466 0.33041135 0.16438729 0.43438033 0.31504181 0.54179422 0.46307420 0.40550401 0.29244737 0.59070871 0.42384630 0.41640460 0.45819860 0.41605376 position of ions in cartesian coordinates (Angst): 11.07273146 6.39635843 29.03397765 9.68794811 8.79488794 29.03314152 8.30298140 6.39651685 29.03305291 6.91594924 8.79677935 29.02816571 12.45899652 3.99458542 29.03865218 11.07197048 1.59475634 29.03080309 9.68808101 3.99430505 29.02961659 2.75813276 1.59531764 29.03900836 15.23050056 8.79852039 29.02920521 13.84435271 6.39675718 29.03564816 12.45948166 8.79608477 29.03004860 5.53016459 6.39685137 29.03350322 8.30397447 1.59354808 29.03029235 6.91697169 3.99443583 29.03391431 5.53066197 1.59359532 29.03737765 4.14354555 3.99469584 29.03602294 12.45935633 7.19217135 2.28655397 11.07634092 4.79546575 2.28590436 9.68888463 7.19418134 2.29130288 13.85144551 4.79016608 2.30332825 11.07194860 9.59451037 2.28665246 4.14331290 2.39999279 2.30325010 8.30546818 9.59634849 2.28440148 12.47211987 2.40024675 2.29765373 8.30368770 4.79574410 2.28130536 6.91823132 7.19589963 2.28196543 5.52550544 4.79168908 2.29319099 15.23131784 7.18779373 2.28576549 9.69168243 2.39222956 2.28533319 13.84716506 9.59740639 2.28455952 6.90910776 2.39672202 2.28756935 16.61876580 9.59909347 2.28142302 5.51954424 3.19349981 4.54742154 4.14703608 5.58725736 4.55048425 2.77426835 3.19884969 4.57319190 12.45982005 5.59102990 4.53925868 6.92110379 0.79278700 4.53193341 11.07884211 7.99196354 4.53430554 4.14533920 0.78707025 4.53880663 13.85083555 7.99421405 4.52787769 9.69054806 5.58677776 4.53527502 8.30822119 3.18433130 4.52203990 6.92150989 5.59656653 4.52513486 11.08014240 3.18788829 4.53259842 8.30216401 7.99345168 4.53289214 1.37435506 0.79451009 4.53187327 5.52896520 7.99850161 4.52218894 9.69151873 0.79156012 4.53858060 6.93763169 3.98388950 6.77342971 5.53858195 1.56665081 6.82647824 4.13863072 3.98340712 6.89033980 8.30779629 1.58300146 6.84143326 5.54420377 6.40739856 6.81165018 15.23474496 8.79082035 6.83188606 13.83639836 6.40376044 6.82591085 12.46363609 8.78594757 6.83159263 2.75357981 1.56709892 6.83463471 12.44154513 3.98783717 6.83497578 11.07437118 1.58418783 6.83579506 9.69271782 3.98562824 6.83486277 9.69077505 8.78081132 6.83342845 8.30938386 6.38755017 6.84259594 6.92004030 8.78639989 6.82849041 11.07271034 6.38811772 6.83545428 7.40312649 3.41831672 9.46463029 7.36607451 4.97277714 9.17975485 5.21979887 4.21302931 9.35608090 3.89744259 5.07756822 9.30243098 6.85296846 4.22817756 9.59924609 4.23051102 4.17071880 9.15272391 8.57384690 4.44622405 11.78086885 6.51689885 5.67171152 12.31375659 7.15663709 4.39941080 12.08736452 -------------------------------------------------------------------------------------------------------- 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 4735 (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) : 0.4214322E+04 (-0.2538050E+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 249, dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem Tr[quadrupol] -14402.774476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004805 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64739016 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399961.89711183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40833298 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00122972 eigenvalues EBANDS = 2459.47034518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.32240033 eV energy without entropy = 4214.32117060 energy(sigma->0) = 4214.32199042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4320495E+04 (-0.3925708E+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 249, dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem Tr[quadrupol] -14402.774476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004805 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64739016 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399961.89711183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40833298 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00416567 eigenvalues EBANDS = -1861.02782948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.17283839 eV energy without entropy = -106.17700405 energy(sigma->0) = -106.17422694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3212251E+03 (-0.3004153E+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 249, dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem Tr[quadrupol] -14402.774476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004805 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64739016 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399961.89711183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40833298 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01419893 eigenvalues EBANDS = -2182.26293326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.39790890 eV energy without entropy = -427.41210783 energy(sigma->0) = -427.40264187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8470367E+01 (-0.8372975E+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 249, dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem Tr[quadrupol] -14402.774476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004805 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64739016 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399961.89711183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40833298 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01463046 eigenvalues EBANDS = -2190.73373197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.86827607 eV energy without entropy = -435.88290654 energy(sigma->0) = -435.87315290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2853031E+00 (-0.2846845E+00) number of electron 674.0000011 magnetization 69.8763071 augmentation part 188.3582934 magnetization 53.6305326 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000268 electrons x Angstroem Tr[quadrupol] -14402.774476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99798E+01 rms(broyden)= 0.99794E+01 rms(prec ) = 0.10055E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64739016 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399961.89711183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40833298 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01463347 eigenvalues EBANDS = -2191.01903805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.15357916 eV energy without entropy = -436.16821263 energy(sigma->0) = -436.15845698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4926448E+02 (-0.1102755E+02) number of electron 674.0000011 magnetization 66.9477089 augmentation part 199.3281962 magnetization 49.7852833 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.705862 electrons x Angstroem Tr[quadrupol] -14388.417872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014576 eV added-field ion interaction 16.874437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70916E+01 rms(broyden)= 0.70910E+01 rms(prec ) = 0.74754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.51205557 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399100.32097299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32469886 PAW double counting = 52091.94596409 -50383.86426655 entropy T*S EENTRO = 0.00928715 eigenvalues EBANDS = -2935.33615177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.88909522 eV energy without entropy = -386.89838236 energy(sigma->0) = -386.89219093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.2907755E+03 (-0.3031677E+02) number of electron 674.0000010 magnetization 65.2549995 augmentation part 184.8257514 magnetization 45.2081981 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -5.310694 electrons x Angstroem Tr[quadrupol] -14410.075224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.825089 eV added-field ion interaction -126.958173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13025E+02 rms(broyden)= 0.13024E+02 rms(prec ) = 0.17002E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 1.1518 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.86893365 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -400021.71749094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.00967942 PAW double counting = 56394.31656745 -54722.52854827 entropy T*S EENTRO = 0.00180037 eigenvalues EBANDS = -2114.45579649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.66456438 eV energy without entropy = -677.66636475 energy(sigma->0) = -677.66516450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.1625125E+03 (-0.1160783E+02) number of electron 674.0000011 magnetization 62.6487503 augmentation part 196.6763508 magnetization 49.9138103 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.292724 electrons x Angstroem Tr[quadrupol] -14410.198701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.317182 eV added-field ion interaction 118.013141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92614E+01 rms(broyden)= 0.92611E+01 rms(prec ) = 0.10963E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 1.4960 0.3695 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1471.34815442 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399679.76354038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.32284189 PAW double counting = 58559.21690806 -56913.68047505 entropy T*S EENTRO = -0.02027294 eigenvalues EBANDS = -2513.41595572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -515.15204930 eV energy without entropy = -515.13177636 energy(sigma->0) = -515.14529165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.1225668E+03 (-0.6813360E+01) number of electron 674.0000012 magnetization 60.4203556 augmentation part 202.1713115 magnetization 47.8570126 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.572456 electrons x Angstroem Tr[quadrupol] -14386.480732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009587 eV added-field ion interaction 17.101172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46120E+01 rms(broyden)= 0.46118E+01 rms(prec ) = 0.56264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 1.8002 0.5792 0.4099 0.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.74377991 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399044.77757396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.92049868 PAW double counting = 61175.99186512 -59558.78096035 entropy T*S EENTRO = -0.00408359 eigenvalues EBANDS = -2900.51909342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.58527719 eV energy without entropy = -392.58119360 energy(sigma->0) = -392.58391599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.3115563E+01 (-0.3859523E+01) number of electron 674.0000011 magnetization 58.7817263 augmentation part 200.7528122 magnetization 44.0338424 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.211619 electrons x Angstroem Tr[quadrupol] -14397.187375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042947 eV added-field ion interaction -43.425139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43129E+01 rms(broyden)= 0.43123E+01 rms(prec ) = 0.58677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.9744 0.6959 0.3522 0.3522 0.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.18410926 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399381.80025757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.68744296 PAW double counting = 61578.97770474 -59954.67369252 entropy T*S EENTRO = -0.01179037 eigenvalues EBANDS = -2508.67352158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.46971468 eV energy without entropy = -389.45792431 energy(sigma->0) = -389.46578455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.9898255E+01 (-0.2200427E+01) number of electron 674.0000012 magnetization 56.8015662 augmentation part 200.3512221 magnetization 41.8277417 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.893974 electrons x Angstroem Tr[quadrupol] -14407.039191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023380 eV added-field ion interaction 34.707836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50603E+01 rms(broyden)= 0.50598E+01 rms(prec ) = 0.68662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.2890 0.7995 0.4051 0.4051 0.1421 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.33665117 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399560.80704114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54839945 PAW double counting = 62045.58824281 -60422.79654571 entropy T*S EENTRO = 0.00507498 eigenvalues EBANDS = -2418.08304195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.36796997 eV energy without entropy = -399.37304495 energy(sigma->0) = -399.36966163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.2073105E+02 (-0.7636647E+00) number of electron 674.0000012 magnetization 56.1805988 augmentation part 200.5808267 magnetization 41.8326955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.070870 electrons x Angstroem Tr[quadrupol] -14400.413109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033548 eV added-field ion interaction 35.185553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30349E+01 rms(broyden)= 0.30348E+01 rms(prec ) = 0.37309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 2.0149 0.7366 0.7366 0.3286 0.3286 0.1378 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.80419975 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399451.19269535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30174785 PAW double counting = 62874.69711861 -61261.44153409 entropy T*S EENTRO = 0.00670482 eigenvalues EBANDS = -2496.65275574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.63692374 eV energy without entropy = -378.64362855 energy(sigma->0) = -378.63915868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.2601886E+01 (-0.2466877E+00) number of electron 674.0000012 magnetization 55.5834233 augmentation part 200.9439832 magnetization 39.7657038 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.999721 electrons x Angstroem Tr[quadrupol] -14398.278385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029239 eV added-field ion interaction 23.899460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23641E+01 rms(broyden)= 0.23641E+01 rms(prec ) = 0.30719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5898 2.0087 0.6711 0.6711 0.3568 0.3568 0.3365 0.1396 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.52241603 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399402.47909375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.43297677 PAW double counting = 62277.45823981 -60658.42608992 entropy T*S EENTRO = -0.00186531 eigenvalues EBANDS = -2537.38191146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.03503742 eV energy without entropy = -376.03317211 energy(sigma->0) = -376.03441565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) : 0.6298178E+00 (-0.1368777E+00) number of electron 674.0000012 magnetization 54.3848659 augmentation part 200.9821783 magnetization 38.7290177 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.861145 electrons x Angstroem Tr[quadrupol] -14396.369765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021695 eV added-field ion interaction 18.017330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15259E+01 rms(broyden)= 0.15258E+01 rms(prec ) = 0.18264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5758 2.0510 0.6330 0.6330 0.5646 0.3639 0.3639 0.1387 0.1966 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.64783046 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399365.30045425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46348421 PAW double counting = 62194.25717764 -60574.13557317 entropy T*S EENTRO = -0.01343878 eigenvalues EBANDS = -2567.16453612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.40521960 eV energy without entropy = -375.39178082 energy(sigma->0) = -375.40074001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.2897419E+01 (-0.1123539E+00) number of electron 674.0000012 magnetization 52.3336838 augmentation part 201.0092422 magnetization 36.3317929 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.718234 electrons x Angstroem Tr[quadrupol] -14394.274031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015091 eV added-field ion interaction 19.313131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11698E+01 rms(prec ) = 0.12745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6055 2.0445 0.6967 0.6967 0.6935 0.6935 0.3474 0.3474 0.1388 0.1893 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.95023422 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399330.04315973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34045972 PAW double counting = 62318.43005378 -60699.47499212 entropy T*S EENTRO = -0.00738600 eigenvalues EBANDS = -2602.33813905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.30263877 eV energy without entropy = -378.29525276 energy(sigma->0) = -378.30017676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.5873131E+01 (-0.1241741E+00) number of electron 674.0000012 magnetization 50.2645849 augmentation part 200.8070627 magnetization 35.3352831 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.609563 electrons x Angstroem Tr[quadrupol] -14394.635134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010870 eV added-field ion interaction 14.572301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16947E+01 rms(broyden)= 0.16946E+01 rms(prec ) = 0.21108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6206 1.7727 1.0718 0.9717 0.7291 0.7291 0.3405 0.3405 0.3383 0.1389 0.1842 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.21362563 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399362.81261077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49812836 PAW double counting = 62371.32072372 -60752.42437815 entropy T*S EENTRO = -0.01937283 eigenvalues EBANDS = -2567.79217594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17576956 eV energy without entropy = -384.15639673 energy(sigma->0) = -384.16931195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.2465410E+01 (-0.1031877E+00) number of electron 674.0000012 magnetization 48.3509468 augmentation part 200.4536143 magnetization 32.9897590 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.398778 electrons x Angstroem Tr[quadrupol] -14397.116607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004652 eV added-field ion interaction 11.912850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14968E+01 rms(broyden)= 0.14968E+01 rms(prec ) = 0.19563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 1.6944 1.6944 0.7190 0.7190 0.8029 0.6215 0.3429 0.3429 0.1388 0.2446 0.1902 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.56039292 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399440.94632042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37553483 PAW double counting = 62227.86245487 -60606.57380197 entropy T*S EENTRO = -0.00782103 eigenvalues EBANDS = -2490.75190906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.64117944 eV energy without entropy = -386.63335841 energy(sigma->0) = -386.63857243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) :-0.2261809E+01 (-0.8266847E-01) number of electron 674.0000012 magnetization 44.9615235 augmentation part 200.2324436 magnetization 29.6918761 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.296660 electrons x Angstroem Tr[quadrupol] -14399.379927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002575 eV added-field ion interaction 7.977107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11441E+01 rms(broyden)= 0.11440E+01 rms(prec ) = 0.14758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 1.9616 1.9616 1.0104 0.7058 0.7058 0.6849 0.3468 0.3468 0.3208 0.1389 0.2319 0.1939 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.62672731 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399500.72015290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.40712133 PAW double counting = 62214.56641097 -60592.67749122 entropy T*S EENTRO = -0.01278560 eigenvalues EBANDS = -2427.93310840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90298809 eV energy without entropy = -388.89020249 energy(sigma->0) = -388.89872622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.4717373E+01 (-0.1543233E+00) number of electron 674.0000012 magnetization 42.2304666 augmentation part 200.1577002 magnetization 27.9881030 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.204447 electrons x Angstroem Tr[quadrupol] -14401.895035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction 5.497537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71017E+00 rms(broyden)= 0.71014E+00 rms(prec ) = 0.83591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.1322 2.1322 1.0984 0.7171 0.7171 0.6798 0.4687 0.3493 0.3493 0.3372 0.1389 0.2249 0.1943 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14850881 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399554.33866313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.67693850 PAW double counting = 62206.11171543 -60584.44191814 entropy T*S EENTRO = -0.01611389 eigenvalues EBANDS = -2372.60111885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62036085 eV energy without entropy = -393.60424696 energy(sigma->0) = -393.61498955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.3436017E+01 (-0.8090287E-01) number of electron 674.0000012 magnetization 39.8264306 augmentation part 200.3011373 magnetization 26.6754055 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.226861 electrons x Angstroem Tr[quadrupol] -14402.448773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction 10.838307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65434E+00 rms(broyden)= 0.65433E+00 rms(prec ) = 0.73828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 2.1894 2.1894 1.0565 0.7475 0.7475 0.8035 0.4455 0.4455 0.3454 0.3454 0.2930 0.1389 0.2254 0.1938 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.48899610 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399550.02145594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.15576034 PAW double counting = 62187.54058693 -60566.58120325 entropy T*S EENTRO = -0.02240702 eigenvalues EBANDS = -2382.45694510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.05637752 eV energy without entropy = -397.03397050 energy(sigma->0) = -397.04890851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.2263631E+01 (-0.6796656E-01) number of electron 674.0000012 magnetization 37.0580070 augmentation part 200.4017320 magnetization 24.8681790 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.227811 electrons x Angstroem Tr[quadrupol] -14402.506718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001518 eV added-field ion interaction 11.563368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66716E+00 rms(broyden)= 0.66716E+00 rms(prec ) = 0.77108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 2.3582 2.1940 0.9594 0.9594 0.7942 0.7942 0.5982 0.5982 0.3455 0.3455 0.3362 0.1389 0.2573 0.2246 0.1832 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.21404470 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399540.57322926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.76623585 PAW double counting = 62142.08531907 -60521.28652567 entropy T*S EENTRO = -0.02271931 eigenvalues EBANDS = -2393.34342480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.32000900 eV energy without entropy = -399.29728969 energy(sigma->0) = -399.31243589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.2483718E+01 (-0.7803309E-01) number of electron 674.0000012 magnetization 32.5475502 augmentation part 200.4017900 magnetization 21.5535779 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.212573 electrons x Angstroem Tr[quadrupol] -14402.847451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001322 eV added-field ion interaction 11.424153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72217E+00 rms(broyden)= 0.72216E+00 rms(prec ) = 0.84716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.9111 2.2479 1.1622 1.1622 0.7330 0.7330 0.7462 0.7462 0.3468 0.3468 0.4109 0.2935 0.1389 0.2292 0.1826 0.1951 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07502589 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399540.67968815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.19779372 PAW double counting = 62083.26285570 -60462.21792430 entropy T*S EENTRO = -0.01780830 eigenvalues EBANDS = -2394.26427224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.80372726 eV energy without entropy = -401.78591897 energy(sigma->0) = -401.79779116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12403 total energy-change (2. order) :-0.3323044E+01 (-0.1493541E+00) number of electron 674.0000012 magnetization 27.3465423 augmentation part 200.3014986 magnetization 17.8647160 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.140606 electrons x Angstroem Tr[quadrupol] -14403.513809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction 6.717472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78118E+00 rms(broyden)= 0.78117E+00 rms(prec ) = 0.96390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 4.8989 2.1895 1.3898 1.3898 0.7307 0.7307 0.7183 0.6694 0.6694 0.3469 0.3469 0.3591 0.2969 0.1389 0.2248 0.1831 0.1935 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.36908854 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399552.98493217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.10393597 PAW double counting = 61977.50222084 -60355.72966926 entropy T*S EENTRO = -0.01343321 eigenvalues EBANDS = -2379.21427241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.12677128 eV energy without entropy = -405.11333807 energy(sigma->0) = -405.12229354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12691 total energy-change (2. order) :-0.2812596E+01 (-0.1563538E+00) number of electron 674.0000012 magnetization 22.1639903 augmentation part 200.1374117 magnetization 14.9862021 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.040422 electrons x Angstroem Tr[quadrupol] -14405.330027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 1.810569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73683E+00 rms(broyden)= 0.73682E+00 rms(prec ) = 0.87183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 6.3815 2.2536 1.4890 1.4890 0.7406 0.7406 0.7724 0.6835 0.6835 0.3467 0.3467 0.3800 0.3103 0.1389 0.2494 0.2255 0.1829 0.1921 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46271617 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399583.76878040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.05264566 PAW double counting = 61884.57966079 -60262.42905866 entropy T*S EENTRO = -0.02263885 eigenvalues EBANDS = -2344.65420222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93936710 eV energy without entropy = -407.91672825 energy(sigma->0) = -407.93182082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12176 total energy-change (2. order) :-0.2379381E+01 (-0.1027076E+00) number of electron 674.0000012 magnetization 21.7116853 augmentation part 200.0243967 magnetization 16.9711888 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.096365 electrons x Angstroem Tr[quadrupol] -14407.565971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -3.453777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60358E+00 rms(broyden)= 0.60357E+00 rms(prec ) = 0.65239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 6.4134 2.2601 1.4945 1.4945 0.7409 0.7409 0.7626 0.6879 0.6879 0.3467 0.3467 0.3788 0.3103 0.1389 0.2469 0.2256 0.1828 0.1918 0.1918 0.0293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.19814681 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399617.50266811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96416985 PAW double counting = 61781.58316043 -60159.00571591 entropy T*S EENTRO = -0.02461919 eigenvalues EBANDS = -2306.37151191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31874762 eV energy without entropy = -410.29412843 energy(sigma->0) = -410.31054122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10715 total energy-change (2. order) :-0.7959807E+00 (-0.3550723E-02) number of electron 674.0000012 magnetization 21.2537600 augmentation part 200.0112748 magnetization 16.7213496 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.132205 electrons x Angstroem Tr[quadrupol] -14407.655005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -10.260581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59779E+00 rms(broyden)= 0.59779E+00 rms(prec ) = 0.64899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 6.4908 2.2681 1.5001 1.5001 0.7411 0.7411 0.7664 0.6884 0.6884 0.3467 0.3467 0.3763 0.3077 0.1389 0.2432 0.2255 0.1829 0.1923 0.1916 0.1888 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39110270 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399620.67229011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19391709 PAW double counting = 61772.37749345 -60149.75699327 entropy T*S EENTRO = -0.02324024 eigenvalues EBANDS = -2296.46500838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11472835 eV energy without entropy = -411.09148811 energy(sigma->0) = -411.10698160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.1883473E+00 (-0.1514578E-02) number of electron 674.0000012 magnetization 19.2879472 augmentation part 200.0067877 magnetization 14.9847582 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.143614 electrons x Angstroem Tr[quadrupol] -14407.858661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction -8.575108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59253E+00 rms(broyden)= 0.59253E+00 rms(prec ) = 0.63577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 6.6441 2.2806 1.5080 1.5080 0.7404 0.7404 0.7743 0.6865 0.6865 0.3843 0.3843 0.3468 0.3468 0.3772 0.3068 0.1389 0.2482 0.2254 0.1829 0.1922 0.1922 0.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07648312 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399623.33067015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01308517 PAW double counting = 61763.84997414 -60141.19693071 entropy T*S EENTRO = -0.02189441 eigenvalues EBANDS = -2295.53341319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30307561 eV energy without entropy = -411.28118120 energy(sigma->0) = -411.29577747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12149 total energy-change (2. order) :-0.7475044E+00 (-0.7138637E-02) number of electron 674.0000012 magnetization 17.4422682 augmentation part 200.0006815 magnetization 14.0183527 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.171772 electrons x Angstroem Tr[quadrupol] -14408.655324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000863 eV added-field ion interaction -7.181409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56514E+00 rms(broyden)= 0.56514E+00 rms(prec ) = 0.58385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 6.6823 2.2822 1.5109 1.5109 0.7399 0.7399 0.7715 0.6870 0.6870 0.4549 0.4549 0.3468 0.3468 0.3779 0.3072 0.1389 0.2481 0.2254 0.1829 0.1921 0.1919 0.1292 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46992241 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399631.19727589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29025496 PAW double counting = 61727.78753944 -60105.02165285 entropy T*S EENTRO = -0.01340433 eigenvalues EBANDS = -2289.20625416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.05058001 eV energy without entropy = -412.03717568 energy(sigma->0) = -412.04611190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.8664691E+00 (-0.5045804E-02) number of electron 674.0000012 magnetization 14.4284697 augmentation part 199.9869579 magnetization 11.6982787 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.205616 electrons x Angstroem Tr[quadrupol] -14409.257157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction -7.369398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54840E+00 rms(broyden)= 0.54840E+00 rms(prec ) = 0.56647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 7.5742 2.1960 1.4203 1.4203 1.5044 1.5044 0.7429 0.7429 0.7816 0.6735 0.6735 0.4578 0.4578 0.3469 0.3469 0.3496 0.3048 0.1389 0.2464 0.2253 0.1830 0.1930 0.1930 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28156009 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399637.26036137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47319599 PAW double counting = 61705.76822528 -60082.94111064 entropy T*S EENTRO = -0.00306640 eigenvalues EBANDS = -2283.07578248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91704912 eV energy without entropy = -412.91398272 energy(sigma->0) = -412.91602698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12617 total energy-change (2. order) :-0.8428287E+00 (-0.9395834E-02) number of electron 674.0000012 magnetization 8.1734368 augmentation part 199.9747156 magnetization 6.1306819 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.275835 electrons x Angstroem Tr[quadrupol] -14409.984399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002226 eV added-field ion interaction -9.063102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51855E+00 rms(broyden)= 0.51855E+00 rms(prec ) = 0.56236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 10.7740 2.2603 2.2603 1.9628 1.2362 1.2362 0.7458 0.7458 0.8437 0.7288 0.7288 0.5240 0.5240 0.3468 0.3468 0.3536 0.3025 0.1389 0.2654 0.2409 0.2252 0.1830 0.1931 0.1931 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.58686707 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399642.76585634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71610892 PAW double counting = 61698.06799013 -60075.33886041 entropy T*S EENTRO = 0.01220477 eigenvalues EBANDS = -2275.87862234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75987780 eV energy without entropy = -413.77208257 energy(sigma->0) = -413.76394605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14288 total energy-change (2. order) :-0.8089013E+00 (-0.2176210E-01) number of electron 674.0000012 magnetization 4.6141415 augmentation part 200.0076147 magnetization 3.4358920 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.384837 electrons x Angstroem Tr[quadrupol] -14411.427129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004333 eV added-field ion interaction -11.496361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46315E+00 rms(broyden)= 0.46314E+00 rms(prec ) = 0.51921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 13.3419 2.3239 2.3239 1.8544 1.1319 1.1319 0.7469 0.7469 0.8350 0.8129 0.8129 0.5403 0.5403 0.3468 0.3468 0.3912 0.3201 0.3075 0.1389 0.2466 0.2255 0.1830 0.1931 0.1931 0.1966 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15150091 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399647.58540455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87653050 PAW double counting = 61692.71778953 -60070.44331189 entropy T*S EENTRO = 0.00455817 eigenvalues EBANDS = -2268.13073213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56877905 eV energy without entropy = -414.57333722 energy(sigma->0) = -414.57029844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13593 total energy-change (2. order) :-0.3551796E+00 (-0.1067099E-01) number of electron 674.0000012 magnetization 3.8180371 augmentation part 200.0389762 magnetization 3.4119028 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.424132 electrons x Angstroem Tr[quadrupol] -14412.585732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005263 eV added-field ion interaction -12.670261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31434E+00 rms(broyden)= 0.31433E+00 rms(prec ) = 0.34280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 15.0753 2.2286 2.2286 1.9128 1.2437 1.2437 0.9343 0.9343 0.7477 0.7477 0.6347 0.6347 0.5706 0.5373 0.3468 0.3468 0.3628 0.3013 0.3013 0.1389 0.2429 0.2254 0.1830 0.1931 0.1931 0.1642 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.97667142 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399653.38756230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35943943 PAW double counting = 61690.22022514 -60068.27315335 entropy T*S EENTRO = 0.00743203 eigenvalues EBANDS = -2260.66730148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92395869 eV energy without entropy = -414.93139072 energy(sigma->0) = -414.92643604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12251 total energy-change (2. order) :-0.6276509E+00 (-0.6785171E-02) number of electron 674.0000012 magnetization 2.6380795 augmentation part 200.0017815 magnetization 2.2609318 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.457872 electrons x Angstroem Tr[quadrupol] -14412.941062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006133 eV added-field ion interaction -10.945947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32637E+00 rms(broyden)= 0.32637E+00 rms(prec ) = 0.40258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 17.4409 2.2220 2.2220 1.9621 1.4320 1.4320 0.9830 0.9830 0.7465 0.7465 0.6926 0.6926 0.5819 0.5819 0.5269 0.3468 0.3468 0.3595 0.3023 0.2963 0.1389 0.2423 0.2254 0.1830 0.1931 0.1931 0.1640 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70011504 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399650.98312924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73958427 PAW double counting = 61689.09873876 -60067.01702433 entropy T*S EENTRO = 0.00518200 eigenvalues EBANDS = -2264.93536653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55160962 eV energy without entropy = -415.55679162 energy(sigma->0) = -415.55333695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12012 total energy-change (2. order) :-0.1313208E+00 (-0.5550372E-02) number of electron 674.0000012 magnetization 1.6471953 augmentation part 200.0144047 magnetization 1.4696528 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.498040 electrons x Angstroem Tr[quadrupol] -14412.814217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007256 eV added-field ion interaction -11.906213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32843E+00 rms(broyden)= 0.32843E+00 rms(prec ) = 0.39286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 19.4951 2.1784 2.1784 1.9358 1.5438 1.5438 1.0519 1.0519 0.7467 0.7467 0.7872 0.7872 0.6393 0.5412 0.5412 0.3468 0.3468 0.3675 0.3212 0.3032 0.1389 0.2741 0.2413 0.2254 0.1830 0.1931 0.1931 0.1639 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.73872590 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399637.50203317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50339868 PAW double counting = 61692.26644405 -60070.21754217 entropy T*S EENTRO = 0.00563724 eigenvalues EBANDS = -2277.31785139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68293046 eV energy without entropy = -415.68856770 energy(sigma->0) = -415.68480954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) :-0.4155962E+00 (-0.4316875E-02) number of electron 674.0000012 magnetization 1.6715313 augmentation part 200.0533085 magnetization 1.6701997 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.502623 electrons x Angstroem Tr[quadrupol] -14411.732070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007391 eV added-field ion interaction -28.511742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29558E+00 rms(broyden)= 0.29558E+00 rms(prec ) = 0.35247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 20.3937 2.1922 2.1922 1.8211 1.5027 1.5027 1.2518 1.2518 0.7473 0.7473 0.8168 0.8168 0.6596 0.5427 0.5427 0.3468 0.3468 0.4233 0.3624 0.2955 0.2955 0.1389 0.2429 0.2256 0.2177 0.1830 0.1931 0.1931 0.1701 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.13306263 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399617.52507482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90715002 PAW double counting = 61704.07903712 -60082.21758157 entropy T*S EENTRO = 0.00543744 eigenvalues EBANDS = -2280.32084787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09852663 eV energy without entropy = -416.10396407 energy(sigma->0) = -416.10033911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) :-0.3888025E+00 (-0.1958752E-02) number of electron 674.0000012 magnetization 2.0900351 augmentation part 200.0722501 magnetization 2.0510469 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.477850 electrons x Angstroem Tr[quadrupol] -14411.580061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006680 eV added-field ion interaction -18.552153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23478E+00 rms(broyden)= 0.23478E+00 rms(prec ) = 0.28153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 21.0562 2.2427 2.2427 1.9746 1.9746 1.4273 1.2358 1.2358 0.7474 0.7474 0.8331 0.8331 0.6348 0.5838 0.5838 0.4864 0.3468 0.3468 0.3712 0.3054 0.3054 0.2784 0.1389 0.2414 0.2254 0.1931 0.1931 0.1830 0.1639 0.1692 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.09336153 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399601.33750313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40679405 PAW double counting = 61720.60596365 -60098.87807413 entropy T*S EENTRO = 0.00589695 eigenvalues EBANDS = -2306.22405847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48732914 eV energy without entropy = -416.49322609 energy(sigma->0) = -416.48929479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.3865673E+00 (-0.1676259E-02) number of electron 674.0000012 magnetization 2.3739155 augmentation part 200.0871909 magnetization 2.2109429 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.426183 electrons x Angstroem Tr[quadrupol] -14410.885071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005314 eV added-field ion interaction -12.731527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17959E+00 rms(broyden)= 0.17959E+00 rms(prec ) = 0.21638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 21.4992 2.2014 2.2014 2.1846 2.1846 1.2590 1.2590 1.3293 0.7472 0.7472 0.8520 0.8520 0.6388 0.6388 0.5675 0.4671 0.4671 0.3468 0.3468 0.3591 0.2982 0.2982 0.1389 0.2620 0.2420 0.2254 0.1830 0.1931 0.1931 0.1707 0.1649 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91535479 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399580.01677920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92015597 PAW double counting = 61746.81388568 -60125.24052770 entropy T*S EENTRO = 0.00314196 eigenvalues EBANDS = -2333.10941835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87389644 eV energy without entropy = -416.87703840 energy(sigma->0) = -416.87494376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) :-0.1624171E+00 (-0.9222125E-03) number of electron 674.0000012 magnetization 2.2100528 augmentation part 200.0952489 magnetization 1.9646421 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.375141 electrons x Angstroem Tr[quadrupol] -14409.723896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004117 eV added-field ion interaction -20.160914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15363E+00 rms(broyden)= 0.15363E+00 rms(prec ) = 0.18579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 22.0088 2.2795 2.2795 2.1124 2.1124 1.3028 1.3028 1.3234 0.8910 0.8910 0.7469 0.7469 0.7073 0.7073 0.5601 0.4961 0.4961 0.3468 0.3468 0.3577 0.3354 0.2994 0.2994 0.1389 0.2577 0.2410 0.2254 0.1830 0.1931 0.1931 0.1706 0.1643 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.48716440 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399561.66162988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68357985 PAW double counting = 61764.26854916 -60142.78784185 entropy T*S EENTRO = 0.00284727 eigenvalues EBANDS = -2343.86927288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03631352 eV energy without entropy = -417.03916079 energy(sigma->0) = -417.03726261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.7205328E-01 (-0.5805490E-03) number of electron 674.0000012 magnetization 1.8706764 augmentation part 200.1129290 magnetization 1.6386476 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.329145 electrons x Angstroem Tr[quadrupol] -14408.898004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003169 eV added-field ion interaction -21.617138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13926E+00 rms(broyden)= 0.13925E+00 rms(prec ) = 0.17081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 22.3863 2.3929 2.3929 1.9794 1.9794 1.3514 1.3514 1.3628 0.9697 0.9697 0.7467 0.7467 0.7715 0.7715 0.5274 0.5274 0.5429 0.4686 0.3468 0.3468 0.3684 0.3071 0.3071 0.1389 0.2768 0.2418 0.2254 0.2354 0.1931 0.1931 0.1830 0.1706 0.1642 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.03188811 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399542.88827338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53220758 PAW double counting = 61767.82358428 -60146.37012128 entropy T*S EENTRO = 0.00242634 eigenvalues EBANDS = -2361.08036886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10836680 eV energy without entropy = -417.11079315 energy(sigma->0) = -417.10917559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.2479406E-01 (-0.5465409E-03) number of electron 674.0000012 magnetization 1.5851548 augmentation part 200.1305822 magnetization 1.3989205 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.307089 electrons x Angstroem Tr[quadrupol] -14408.634236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002759 eV added-field ion interaction -11.922475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11662E+00 rms(broyden)= 0.11662E+00 rms(prec ) = 0.13894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 22.5641 2.4893 2.4893 1.9360 1.9360 1.5195 1.3677 1.3677 1.0202 1.0202 0.7469 0.7469 0.8340 0.8340 0.5715 0.5715 0.5288 0.5288 0.3468 0.3468 0.3679 0.3293 0.2968 0.2931 0.1389 0.2511 0.2418 0.2254 0.1931 0.1931 0.1830 0.1869 0.1706 0.1641 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72696152 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399523.23313166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42259069 PAW double counting = 61769.40597594 -60147.97141511 entropy T*S EENTRO = 0.00163494 eigenvalues EBANDS = -2390.32606758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13316086 eV energy without entropy = -417.13479580 energy(sigma->0) = -417.13370584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.6644117E-01 (-0.5072230E-03) number of electron 674.0000012 magnetization 1.4181169 augmentation part 200.1443291 magnetization 1.2710358 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.261748 electrons x Angstroem Tr[quadrupol] -14407.717093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002004 eV added-field ion interaction -13.285984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10069E+00 rms(broyden)= 0.10069E+00 rms(prec ) = 0.12142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 22.5971 2.5073 2.5073 1.9403 1.9403 1.7627 1.4061 1.4061 1.0231 1.0231 0.7471 0.7471 0.8708 0.8708 0.6055 0.6055 0.5332 0.5332 0.3468 0.3468 0.4041 0.3652 0.3018 0.3018 0.1389 0.2803 0.2438 0.2438 0.2254 0.1931 0.1931 0.1830 0.1722 0.1701 0.1641 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.36420684 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399502.84646529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27823924 PAW double counting = 61771.75166149 -60150.32283377 entropy T*S EENTRO = 0.00170887 eigenvalues EBANDS = -2409.26640983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19960203 eV energy without entropy = -417.20131090 energy(sigma->0) = -417.20017166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.5658834E-01 (-0.5625950E-03) number of electron 674.0000012 magnetization 1.1399277 augmentation part 200.1549743 magnetization 0.9981864 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.210837 electrons x Angstroem Tr[quadrupol] -14406.792182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001300 eV added-field ion interaction -10.701790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80247E-01 rms(broyden)= 0.80246E-01 rms(prec ) = 0.95945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 22.8217 3.5044 2.0216 2.0216 2.0129 2.0129 1.4409 1.4409 1.1240 1.1240 0.9179 0.9179 0.7471 0.7471 0.7057 0.7057 0.5692 0.5393 0.5393 0.3468 0.3468 0.3726 0.3519 0.3018 0.3018 0.1389 0.2757 0.2254 0.2439 0.2410 0.1931 0.1931 0.1830 0.1708 0.1641 0.1625 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94910417 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399478.72582930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14630953 PAW double counting = 61776.15806338 -60154.72141616 entropy T*S EENTRO = 0.00109468 eigenvalues EBANDS = -2435.90380707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25619037 eV energy without entropy = -417.25728505 energy(sigma->0) = -417.25655526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.1079411E+00 (-0.9775815E-03) number of electron 674.0000012 magnetization 0.8530527 augmentation part 200.1738884 magnetization 0.7274975 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.139800 electrons x Angstroem Tr[quadrupol] -14405.410323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction -7.096041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54276E-01 rms(broyden)= 0.54274E-01 rms(prec ) = 0.60825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 23.0344 4.1278 2.0724 2.0724 1.9809 1.9809 1.4464 1.4464 1.1757 1.1757 0.9505 0.9505 0.7471 0.7471 0.7559 0.7559 0.5827 0.5459 0.5459 0.3468 0.3468 0.4228 0.3651 0.3397 0.2987 0.2987 0.1389 0.2725 0.2254 0.2428 0.2409 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.55558242 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399443.88549282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94498874 PAW double counting = 61782.07754580 -60160.64845276 entropy T*S EENTRO = 0.00103786 eigenvalues EBANDS = -2474.24963112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36413147 eV energy without entropy = -417.36516933 energy(sigma->0) = -417.36447742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11882 total energy-change (2. order) :-0.1056739E+00 (-0.7313420E-03) number of electron 674.0000012 magnetization 0.8665462 augmentation part 200.1925863 magnetization 0.7657084 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.082916 electrons x Angstroem Tr[quadrupol] -14404.223477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -3.961334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34215E-01 rms(broyden)= 0.34212E-01 rms(prec ) = 0.35143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 23.0543 4.6455 2.0228 2.0228 1.9184 1.8503 1.8503 1.3847 1.3847 1.2633 0.7471 0.7471 0.9272 0.9272 0.8459 0.8459 0.5730 0.5730 0.5662 0.5662 0.3468 0.3468 0.3731 0.3669 0.1389 0.3057 0.3057 0.2924 0.2693 0.2254 0.2433 0.2405 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69065938 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399414.13058093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76945725 PAW double counting = 61786.86944516 -60165.46832070 entropy T*S EENTRO = 0.00086267 eigenvalues EBANDS = -2507.04161861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46980535 eV energy without entropy = -417.47066802 energy(sigma->0) = -417.47009291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.5650906E-01 (-0.4409334E-03) number of electron 674.0000012 magnetization 0.8009014 augmentation part 200.2036077 magnetization 0.6674939 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.038406 electrons x Angstroem Tr[quadrupol] -14403.270969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.720273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40665E-01 rms(broyden)= 0.40663E-01 rms(prec ) = 0.46192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 23.0773 5.3707 2.3856 2.0255 2.0255 1.9953 1.9953 1.3380 1.3380 1.2811 0.9279 0.9279 0.7471 0.7471 0.8614 0.8614 0.6156 0.6156 0.5723 0.5723 0.4759 0.3468 0.3468 0.3750 0.3539 0.1389 0.3022 0.3022 0.2870 0.2661 0.2254 0.2434 0.2403 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93187916 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399392.68006555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68421628 PAW double counting = 61794.14202715 -60172.79502843 entropy T*S EENTRO = 0.00076488 eigenvalues EBANDS = -2530.65039830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52631441 eV energy without entropy = -417.52707929 energy(sigma->0) = -417.52656937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.2924098E-01 (-0.3416446E-03) number of electron 674.0000012 magnetization 0.4780968 augmentation part 200.2104359 magnetization 0.3345311 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.002593 electrons x Angstroem Tr[quadrupol] -14402.484685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.108428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45866E-01 rms(broyden)= 0.45865E-01 rms(prec ) = 0.52852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 23.2617 7.2925 2.5774 2.0413 2.0413 2.1144 2.1144 1.3610 1.3610 1.4054 0.9821 0.9821 0.7471 0.7471 0.9054 0.8197 0.8197 0.5644 0.5644 0.5840 0.5840 0.3468 0.3468 0.3830 0.3605 0.1389 0.3233 0.3045 0.2981 0.2744 0.2583 0.2254 0.2424 0.2406 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54376690 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399375.89335747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63988853 PAW double counting = 61801.08288646 -60179.80388517 entropy T*S EENTRO = 0.00071790 eigenvalues EBANDS = -2548.96586295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55555539 eV energy without entropy = -417.55627329 energy(sigma->0) = -417.55579469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.1351166E+00 (-0.4724556E-03) number of electron 674.0000012 magnetization 0.0794756 augmentation part 200.2146046 magnetization -0.0140321 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.025623 electrons x Angstroem Tr[quadrupol] -14401.759894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.994806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42451E-01 rms(broyden)= 0.42450E-01 rms(prec ) = 0.48896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 23.6836 8.6805 2.5693 2.2691 2.2691 2.0286 2.0286 1.3875 1.3875 1.3435 1.0159 1.0159 1.0110 0.7471 0.7471 0.8522 0.8522 0.5808 0.5808 0.5694 0.5694 0.4798 0.3468 0.3468 0.3756 0.3614 0.1389 0.3166 0.2977 0.2977 0.2706 0.2254 0.2471 0.2438 0.2404 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64698224 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399360.58465599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49153094 PAW double counting = 61805.56060203 -60184.34784052 entropy T*S EENTRO = 0.00051795 eigenvalues EBANDS = -2565.29809904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69067198 eV energy without entropy = -417.69118993 energy(sigma->0) = -417.69084463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.6818015E-01 (-0.3132033E-03) number of electron 674.0000012 magnetization -0.1524854 augmentation part 200.2147504 magnetization -0.1613046 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.025489 electrons x Angstroem Tr[quadrupol] -14401.551192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.913530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33586E-01 rms(broyden)= 0.33585E-01 rms(prec ) = 0.38448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 24.0293 9.4471 2.5195 2.4377 2.4377 2.0241 2.0241 1.4007 1.4007 1.1437 1.1437 1.1085 1.1085 0.7471 0.7471 0.8968 0.8968 0.6540 0.6540 0.5446 0.5446 0.5552 0.3468 0.3468 0.3945 0.3680 0.3504 0.1389 0.3024 0.3024 0.2944 0.2696 0.2254 0.2485 0.2404 0.2421 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56570551 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399356.40766610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42014992 PAW double counting = 61805.33059221 -60184.14784309 entropy T*S EENTRO = 0.00044903 eigenvalues EBANDS = -2569.36053000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75885212 eV energy without entropy = -417.75930115 energy(sigma->0) = -417.75900180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2492675E-01 (-0.2086198E-03) number of electron 674.0000012 magnetization -0.1663901 augmentation part 200.2092826 magnetization -0.1166038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.010133 electrons x Angstroem Tr[quadrupol] -14401.642293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.363163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28083E-01 rms(broyden)= 0.28082E-01 rms(prec ) = 0.31762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 24.0386 9.7131 2.6017 2.6017 2.0379 2.0379 2.1244 1.3971 1.3971 1.3946 1.3946 1.0520 1.0520 0.7471 0.7471 0.9035 0.9035 0.6870 0.6870 0.5465 0.5465 0.5202 0.5202 0.3468 0.3468 0.3851 0.3615 0.3379 0.1389 0.3084 0.3002 0.2926 0.2693 0.2254 0.2460 0.2406 0.2418 0.1931 0.1931 0.1830 0.1708 0.1641 0.1624 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01535519 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399359.49094552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40545186 PAW double counting = 61804.30120089 -60183.12059164 entropy T*S EENTRO = 0.00048863 eigenvalues EBANDS = -2565.73502869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78377887 eV energy without entropy = -417.78426749 energy(sigma->0) = -417.78394174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.1808087E-01 (-0.7262051E-04) number of electron 674.0000012 magnetization -0.2014457 augmentation part 200.2047957 magnetization -0.1444086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.000886 electrons x Angstroem Tr[quadrupol] -14401.722973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.031743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24695E-01 rms(broyden)= 0.24694E-01 rms(prec ) = 0.28464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 24.0279 7.9996 2.9475 1.8119 1.8119 2.1095 1.7618 1.7618 1.1875 1.1875 0.9051 0.9051 0.8643 0.8643 0.5890 0.5890 0.4688 0.4688 0.5604 0.5604 0.4045 0.3773 0.3442 0.3260 0.3260 0.1486 0.1627 0.1668 0.1668 0.1710 0.1876 0.1929 0.2959 0.2935 0.2691 0.2631 0.2242 0.2411 0.2411 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62045191 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399362.31092518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39931031 PAW double counting = 61803.02630206 -60181.82867027 entropy T*S EENTRO = 0.00042953 eigenvalues EBANDS = -2562.54904851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80185974 eV energy without entropy = -417.80228927 energy(sigma->0) = -417.80200292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) : 0.2510816E-01 (-0.1428204E-03) number of electron 674.0000012 magnetization -0.0285303 augmentation part 200.1936760 magnetization 0.0428812 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.035084 electrons x Angstroem Tr[quadrupol] -14402.225493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.257431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13450E-01 rms(broyden)= 0.13449E-01 rms(prec ) = 0.14315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 23.6383 8.7108 3.0022 2.0070 2.0070 1.7780 1.7780 1.8401 1.1706 1.1706 0.9599 0.9599 0.8627 0.8627 0.7158 0.7158 0.5391 0.5391 0.5656 0.5656 0.4359 0.3849 0.3646 0.3646 0.1382 0.1626 0.1662 0.1662 0.1710 0.1881 0.1925 0.3183 0.3112 0.3007 0.2872 0.2239 0.2704 0.2598 0.2409 0.2409 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39472786 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399375.14392610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45828878 PAW double counting = 61794.85207067 -60173.57875178 entropy T*S EENTRO = 0.00078938 eigenvalues EBANDS = -2548.60024080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77675158 eV energy without entropy = -417.77754096 energy(sigma->0) = -417.77701471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.2631508E-01 (-0.7909698E-04) number of electron 674.0000012 magnetization 0.0627242 augmentation part 200.1877871 magnetization 0.0915321 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.043291 electrons x Angstroem Tr[quadrupol] -14402.250912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.551590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87150E-02 rms(broyden)= 0.87143E-02 rms(prec ) = 0.95734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 23.5552 9.5355 3.0087 2.1479 2.1479 1.7785 1.7785 1.5070 1.5070 1.2450 1.2450 0.8796 0.8796 0.8634 0.8634 0.6175 0.6010 0.6010 0.4888 0.4888 0.5121 0.4131 0.3799 0.3799 0.1445 0.3384 0.3118 0.3118 0.1628 0.1667 0.1667 0.1711 0.1880 0.1935 0.2940 0.2869 0.2690 0.2238 0.2486 0.2405 0.2405 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.10055030 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399377.09275866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44599265 PAW double counting = 61794.12320172 -60172.82265845 entropy T*S EENTRO = 0.00073595 eigenvalues EBANDS = -2546.39842058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80306666 eV energy without entropy = -417.80380261 energy(sigma->0) = -417.80331198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.3585545E-01 (-0.5769309E-04) number of electron 674.0000012 magnetization -0.0012215 augmentation part 200.1858178 magnetization -0.0013451 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.047674 electrons x Angstroem Tr[quadrupol] -14402.144916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -3.273279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57445E-02 rms(broyden)= 0.57440E-02 rms(prec ) = 0.63572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 23.7759 10.0289 2.9969 2.1893 2.1893 1.7728 1.7728 1.5463 1.5463 1.3297 1.3297 0.8948 0.8948 0.9942 0.9131 0.6465 0.6465 0.5487 0.5487 0.4918 0.4918 0.4792 0.3904 0.3804 0.3651 0.1414 0.1627 0.1665 0.1665 0.1710 0.1881 0.1928 0.3163 0.3163 0.3036 0.2952 0.2873 0.2697 0.2238 0.2514 0.2407 0.2407 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37884935 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399377.51727947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41440695 PAW double counting = 61792.87866992 -60171.56292336 entropy T*S EENTRO = 0.00077906 eigenvalues EBANDS = -2544.27171499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83892211 eV energy without entropy = -417.83970118 energy(sigma->0) = -417.83918180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.2531108E-01 (-0.1882773E-04) number of electron 674.0000012 magnetization -0.0139365 augmentation part 200.1888771 magnetization -0.0060536 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.054357 electrons x Angstroem Tr[quadrupol] -14402.175492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.759070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68355E-02 rms(broyden)= 0.68351E-02 rms(prec ) = 0.95691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 23.7712 10.8380 2.9907 2.4010 2.4010 1.7803 1.7803 1.7712 1.3736 1.3736 1.2632 1.2632 0.9016 0.9016 0.8588 0.6670 0.6670 0.5866 0.5866 0.5242 0.5242 0.4833 0.3985 0.3985 0.3856 0.3590 0.1407 0.1628 0.1665 0.1665 0.1710 0.1879 0.1931 0.3127 0.3127 0.3030 0.2868 0.2850 0.2690 0.2236 0.2476 0.2400 0.2400 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89303807 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399376.95977937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38286391 PAW double counting = 61791.21251944 -60169.89934483 entropy T*S EENTRO = 0.00079231 eigenvalues EBANDS = -2545.33461313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86423320 eV energy without entropy = -417.86502550 energy(sigma->0) = -417.86449730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) :-0.1584373E-01 (-0.1841008E-04) number of electron 674.0000012 magnetization -0.0180687 augmentation part 200.1903281 magnetization -0.0118245 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.060840 electrons x Angstroem Tr[quadrupol] -14402.204967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -2.543567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71713E-02 rms(broyden)= 0.71712E-02 rms(prec ) = 0.10133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 18.5997 8.3111 1.7619 1.7619 2.3014 2.3014 2.0310 1.8861 1.1532 1.0703 1.0703 0.9043 0.9043 0.6929 0.6929 0.6119 0.6119 0.5467 0.5467 0.2754 0.2754 0.3947 0.3689 0.3689 0.1581 0.1631 0.1700 0.1663 0.1984 0.1920 0.3389 0.3040 0.3040 0.2831 0.2797 0.2688 0.2303 0.2374 0.2463 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10852017 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399377.19740759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36436522 PAW double counting = 61789.91127264 -60168.59784241 entropy T*S EENTRO = 0.00085219 eigenvalues EBANDS = -2545.31012756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88007692 eV energy without entropy = -417.88092911 energy(sigma->0) = -417.88036099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8147 total energy-change (2. order) :-0.2013860E-02 (-0.3695064E-05) number of electron 674.0000012 magnetization -0.0184782 augmentation part 200.1899560 magnetization -0.0113833 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.064201 electrons x Angstroem Tr[quadrupol] -14402.277852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -2.109454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33078E-02 rms(broyden)= 0.33074E-02 rms(prec ) = 0.42479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 18.6178 8.5728 2.3894 2.3894 1.7672 1.7672 2.0883 1.7246 1.7246 1.0415 1.0415 0.9174 0.8331 0.8331 0.7063 0.6520 0.6520 0.5341 0.5341 0.4782 0.3981 0.3637 0.3637 0.2658 0.2658 0.1560 0.1628 0.1696 0.1662 0.1917 0.1994 0.3305 0.2196 0.3061 0.2993 0.2827 0.2678 0.2741 0.2381 0.2463 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54262082 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399378.31644518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36474135 PAW double counting = 61790.15080798 -60168.84169837 entropy T*S EENTRO = 0.00084153 eigenvalues EBANDS = -2544.62324932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88209078 eV energy without entropy = -417.88293231 energy(sigma->0) = -417.88237129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8026 total energy-change (2. order) :-0.2413562E-02 (-0.4127561E-05) number of electron 674.0000012 magnetization -0.0436860 augmentation part 200.1893035 magnetization -0.0368060 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.068884 electrons x Angstroem Tr[quadrupol] -14402.253213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -3.496452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30219E-02 rms(broyden)= 0.30217E-02 rms(prec ) = 0.40357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 18.5838 8.7815 2.4874 2.4874 1.8005 1.8005 2.0874 2.0874 1.7656 1.0635 1.0635 0.8824 0.8824 0.8821 0.8821 0.6452 0.6452 0.5343 0.4870 0.4870 0.4654 0.4006 0.3588 0.3588 0.2642 0.2642 0.1557 0.1628 0.1696 0.1661 0.1919 0.1971 0.3206 0.3124 0.2959 0.2210 0.2792 0.2726 0.2671 0.2377 0.2464 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15560432 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399379.38596732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36428987 PAW double counting = 61790.14275709 -60168.83451589 entropy T*S EENTRO = 0.00086180 eigenvalues EBANDS = -2542.16782463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88450434 eV energy without entropy = -417.88536614 energy(sigma->0) = -417.88479161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7653 total energy-change (2. order) :-0.1616166E-02 (-0.3023747E-05) number of electron 674.0000012 magnetization -0.0313851 augmentation part 200.1897599 magnetization -0.0195420 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073340 electrons x Angstroem Tr[quadrupol] -14402.280208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -3.941453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26144E-02 rms(broyden)= 0.26142E-02 rms(prec ) = 0.31447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 18.5394 9.1091 3.0712 1.7745 1.7745 2.3841 2.2432 1.8258 1.8258 1.0772 1.0772 1.0349 1.0349 0.8968 0.8968 0.6295 0.6295 0.5636 0.5636 0.5743 0.5312 0.3938 0.3938 0.3661 0.3450 0.2650 0.2650 0.1554 0.1628 0.1696 0.1661 0.1919 0.1970 0.3127 0.3127 0.2209 0.2940 0.2792 0.2713 0.2653 0.2378 0.2464 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71058420 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399380.28648802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36282599 PAW double counting = 61789.71212813 -60168.40392290 entropy T*S EENTRO = 0.00087247 eigenvalues EBANDS = -2540.82241080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88612051 eV energy without entropy = -417.88699298 energy(sigma->0) = -417.88641133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7112 total energy-change (2. order) :-0.6703199E-03 (-0.2024898E-05) number of electron 674.0000012 magnetization -0.0170242 augmentation part 200.1893966 magnetization -0.0080688 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.076882 electrons x Angstroem Tr[quadrupol] -14402.336517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction -3.902416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15317E-02 rms(broyden)= 0.15314E-02 rms(prec ) = 0.16071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 18.6412 9.5077 3.4529 2.3258 2.3258 1.7192 1.7192 1.7192 1.7192 1.5620 1.0704 1.0704 1.0842 0.8377 0.8377 0.7912 0.7274 0.6183 0.5503 0.5313 0.5056 0.5056 0.4029 0.3667 0.1514 0.1628 0.1695 0.1657 0.1995 0.1995 0.1919 0.3449 0.3415 0.2642 0.2642 0.3092 0.3092 0.2940 0.2790 0.2717 0.2624 0.2384 0.2464 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74960612 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399381.45654516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36437987 PAW double counting = 61789.58492535 -60168.27367688 entropy T*S EENTRO = 0.00087811 eigenvalues EBANDS = -2539.69664867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88679083 eV energy without entropy = -417.88766894 energy(sigma->0) = -417.88708354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6577 total energy-change (2. order) :-0.1010983E-03 (-0.7450537E-06) number of electron 674.0000012 magnetization -0.0026803 augmentation part 200.1892270 magnetization 0.0028244 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.078290 electrons x Angstroem Tr[quadrupol] -14402.356145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -3.973871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98094E-03 rms(broyden)= 0.98065E-03 rms(prec ) = 0.10821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 12.8918 8.8207 3.0157 2.4482 2.0099 1.4723 1.4723 1.6909 1.6909 1.1198 1.0147 1.0147 0.8596 0.7215 0.6352 0.6352 0.5811 0.5050 0.4666 0.4666 0.4061 0.1462 0.3753 0.1628 0.1656 0.1696 0.1897 0.1933 0.3440 0.3388 0.2402 0.2402 0.2459 0.2957 0.2957 0.2565 0.2709 0.2709 0.2905 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67814458 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399381.98952067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36538908 PAW double counting = 61789.55186006 -60168.23843957 entropy T*S EENTRO = 0.00087710 eigenvalues EBANDS = -2539.09549292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88689193 eV energy without entropy = -417.88776903 energy(sigma->0) = -417.88718430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6393 total energy-change (2. order) :-0.4584974E-04 (-0.4030323E-06) number of electron 674.0000012 magnetization -0.0067086 augmentation part 200.1891321 magnetization -0.0049917 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.078725 electrons x Angstroem Tr[quadrupol] -14402.361075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -3.995972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62644E-03 rms(broyden)= 0.62605E-03 rms(prec ) = 0.72563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 12.9028 8.9920 3.2376 2.4470 1.5232 1.5232 1.9886 1.7175 1.7175 1.1361 1.0493 1.0493 0.8790 0.7724 0.6453 0.6453 0.5950 0.5804 0.4487 0.4487 0.4129 0.3861 0.3783 0.1493 0.3455 0.3371 0.1628 0.1657 0.1696 0.1903 0.1949 0.2987 0.2987 0.2901 0.2731 0.2731 0.2401 0.2401 0.2455 0.2533 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65604202 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.18439734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36608494 PAW double counting = 61789.58848590 -60168.27410052 entropy T*S EENTRO = 0.00087305 eigenvalues EBANDS = -2538.88021623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88693778 eV energy without entropy = -417.88781083 energy(sigma->0) = -417.88722879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4901 total energy-change (2. order) :-0.2558339E-03 (-0.2459216E-06) number of electron 674.0000012 magnetization -0.0010866 augmentation part 200.1893073 magnetization 0.0013077 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.079046 electrons x Angstroem Tr[quadrupol] -14402.365269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000183 eV added-field ion interaction -4.012282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44980E-03 rms(broyden)= 0.44931E-03 rms(prec ) = 0.50462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 12.8159 9.2829 3.3529 2.4479 1.4739 1.4739 1.9367 1.9367 1.6908 1.2373 1.0753 1.0753 0.9284 0.8011 0.7653 0.6127 0.6064 0.5858 0.5858 0.4644 0.4644 0.4083 0.3727 0.1498 0.3420 0.3420 0.1628 0.1659 0.1694 0.1922 0.1922 0.3022 0.3022 0.2925 0.2773 0.2773 0.2729 0.2642 0.2374 0.2391 0.2462 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63973000 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.27681822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36566516 PAW double counting = 61789.51422185 -60168.19968652 entropy T*S EENTRO = 0.00087144 eigenvalues EBANDS = -2538.77146774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88719361 eV energy without entropy = -417.88806506 energy(sigma->0) = -417.88748409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4019 total energy-change (2. order) :-0.8879667E-04 (-0.1758438E-06) number of electron 674.0000012 magnetization 0.0019017 augmentation part 200.1892262 magnetization 0.0027141 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.079474 electrons x Angstroem Tr[quadrupol] -14402.359115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -4.271089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31229E-03 rms(broyden)= 0.31161E-03 rms(prec ) = 0.38845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 12.8293 9.2897 3.4922 2.4282 2.0381 2.0381 1.4872 1.4872 1.6281 1.6130 1.0603 1.0603 1.0080 0.8507 0.8160 0.6659 0.6192 0.6192 0.5770 0.4643 0.4643 0.4574 0.4085 0.1500 0.3728 0.3434 0.3434 0.1627 0.1659 0.1694 0.1920 0.1928 0.3054 0.3017 0.2924 0.2769 0.2769 0.2729 0.2640 0.2391 0.2391 0.2464 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38092154 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.46150779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36615571 PAW double counting = 61789.56666923 -60168.25178531 entropy T*S EENTRO = 0.00087035 eigenvalues EBANDS = -2538.32889654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88728241 eV energy without entropy = -417.88815276 energy(sigma->0) = -417.88757253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4292 total energy-change (2. order) :-0.6944760E-04 (-0.1674242E-06) number of electron 674.0000012 magnetization -0.0005230 augmentation part 200.1891903 magnetization -0.0006348 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.079938 electrons x Angstroem Tr[quadrupol] -14402.353325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -4.534580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31528E-03 rms(broyden)= 0.31460E-03 rms(prec ) = 0.41730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2290 13.0000 9.4367 3.6797 2.4046 2.2144 2.2144 1.4870 1.4870 1.6974 1.6974 1.0774 1.0774 1.0845 0.8732 0.8732 0.6906 0.6327 0.6327 0.5794 0.5121 0.4678 0.4678 0.4088 0.1483 0.3749 0.1628 0.1661 0.1692 0.3443 0.3443 0.1908 0.1962 0.3253 0.3132 0.3007 0.2880 0.2787 0.2787 0.2718 0.2580 0.2394 0.2394 0.2466 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11742781 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.65486152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36659059 PAW double counting = 61789.59823829 -60168.28325962 entropy T*S EENTRO = 0.00087037 eigenvalues EBANDS = -2537.87264819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88735186 eV energy without entropy = -417.88822223 energy(sigma->0) = -417.88764198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) :-0.6261814E-04 (-0.1082581E-06) number of electron 674.0000012 magnetization -0.0002453 augmentation part 200.1891978 magnetization 0.0001616 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.080368 electrons x Angstroem Tr[quadrupol] -14402.347295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -4.798709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20984E-03 rms(broyden)= 0.20883E-03 rms(prec ) = 0.27632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 10.9778 4.5596 3.5226 2.4530 2.0419 2.0419 1.3889 1.3889 1.3911 1.3911 1.1379 1.0157 0.7488 0.7488 0.7530 0.6903 0.6118 0.5557 0.5557 0.5099 0.1305 0.3916 0.1629 0.1663 0.1823 0.1692 0.3734 0.3543 0.3239 0.3239 0.2873 0.2873 0.3026 0.2914 0.2782 0.2661 0.2399 0.2399 0.2448 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85329716 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.81868785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36672984 PAW double counting = 61789.59326577 -60168.27847927 entropy T*S EENTRO = 0.00087198 eigenvalues EBANDS = -2537.44470251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88741447 eV energy without entropy = -417.88828645 energy(sigma->0) = -417.88770513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2898 total energy-change (2. order) :-0.1841674E-04 (-0.3916925E-07) number of electron 674.0000012 magnetization -0.0015601 augmentation part 200.1891773 magnetization -0.0012526 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.080540 electrons x Angstroem Tr[quadrupol] -14402.350855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -4.809002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12860E-03 rms(broyden)= 0.12696E-03 rms(prec ) = 0.15846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 11.1438 4.3044 3.7276 2.5474 2.0508 2.0508 1.4275 1.4275 1.4362 1.4362 1.1023 1.1023 0.8729 0.7843 0.6994 0.6994 0.6366 0.5834 0.5834 0.5299 0.1231 0.3917 0.3749 0.3749 0.1783 0.1628 0.1663 0.1689 0.3715 0.3267 0.3267 0.3055 0.2898 0.2898 0.2396 0.2396 0.2446 0.2514 0.2664 0.2738 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84300337 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.92634250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36690655 PAW double counting = 61789.60868717 -60168.29412575 entropy T*S EENTRO = 0.00087265 eigenvalues EBANDS = -2537.32672479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88743289 eV energy without entropy = -417.88830554 energy(sigma->0) = -417.88772377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3094 total energy-change (2. order) :-0.4154738E-04 (-0.4030325E-07) number of electron 674.0000012 magnetization -0.0009933 augmentation part 200.1891993 magnetization -0.0004086 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.080749 electrons x Angstroem Tr[quadrupol] -14402.340471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -5.062383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17270E-03 rms(broyden)= 0.17148E-03 rms(prec ) = 0.21752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 11.1601 4.1687 4.1687 2.7114 2.0601 2.0601 1.4311 1.4311 1.4380 1.4380 1.2391 1.1598 0.9465 0.7704 0.7191 0.7191 0.6404 0.6069 0.6069 0.5318 0.5318 0.1227 0.1779 0.1628 0.1663 0.1688 0.3892 0.3682 0.3682 0.3245 0.3245 0.3138 0.3038 0.2810 0.2810 0.2841 0.2670 0.2656 0.2338 0.2388 0.2444 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58962080 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399382.98666362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36690130 PAW double counting = 61789.60433344 -60168.29001102 entropy T*S EENTRO = 0.00087100 eigenvalues EBANDS = -2537.01281676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88747444 eV energy without entropy = -417.88834544 energy(sigma->0) = -417.88776477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3478 total energy-change (2. order) :-0.1622723E-04 (-0.5838957E-07) number of electron 674.0000012 magnetization -0.0003826 augmentation part 200.1892086 magnetization 0.0000100 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.079876 electrons x Angstroem Tr[quadrupol] -14402.501211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -1.909538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82153E-03 rms(broyden)= 0.82123E-03 rms(prec ) = 0.12061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 11.3131 4.0816 4.0816 2.9850 2.1754 2.1754 1.4863 1.4863 1.5904 1.3810 1.3810 1.1816 0.9101 0.7890 0.7890 0.7396 0.7396 0.0244 0.6303 0.5463 0.5463 0.5094 0.5094 0.4238 0.3810 0.3766 0.1625 0.1698 0.1658 0.1669 0.3406 0.3144 0.3114 0.3009 0.2311 0.2850 0.2827 0.2685 0.2651 0.2651 0.2385 0.2446 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74247049 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399383.07891651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36705486 PAW double counting = 61789.60018365 -60168.28588753 entropy T*S EENTRO = 0.00087806 eigenvalues EBANDS = -2540.07356411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88749067 eV energy without entropy = -417.88836873 energy(sigma->0) = -417.88778335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.5427304E-05 (-0.6205146E-08) number of electron 674.0000012 magnetization -0.0003826 augmentation part 200.1892086 magnetization 0.0000100 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.079728 electrons x Angstroem Tr[quadrupol] -14402.573891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -0.478724 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17328548 Ewald energy TEWEN = 349475.88965710 -Hartree energ DENC = -399383.08123646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36705939 PAW double counting = 61789.59657112 -60168.28223554 entropy T*S EENTRO = 0.00087652 eigenvalues EBANDS = -2541.50210701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88749609 eV energy without entropy = -417.88837261 energy(sigma->0) = -417.88778826 -------------------------------------------------------------------------------------------------------- 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 -73.8458 2 -73.8443 3 -73.8484 4 -73.8354 5 -73.8422 6 -73.8205 7 -73.8388 8 -73.8413 9 -73.8213 10 -73.8361 11 -73.8361 12 -73.8374 13 -73.8222 14 -73.8340 15 -73.8376 16 -73.8190 17 -74.3713 18 -74.3666 19 -74.3813 20 -74.3715 21 -74.3687 22 -74.3745 23 -74.3671 24 -74.3435 25 -74.3712 26 -74.3776 27 -74.3674 28 -74.3458 29 -74.3848 30 -74.3736 31 -74.3399 32 -74.3770 33 -74.3842 34 -74.3656 35 -74.3961 36 -74.3750 37 -74.3661 38 -74.3759 39 -74.3751 40 -74.3683 41 -74.3731 42 -74.3873 43 -74.3826 44 -74.3743 45 -74.3720 46 -74.3783 47 -74.3747 48 -74.3645 49 -73.9548 50 -73.8365 51 -74.1545 52 -73.8472 53 -73.8488 54 -73.8717 55 -73.8453 56 -73.8822 57 -73.8415 58 -73.8486 59 -73.8644 60 -73.8758 61 -73.8809 62 -73.8578 63 -73.8885 64 -73.8782 65 -40.9150 66 -40.6788 67 -39.7724 68 -40.5984 69 -77.5389 70 -77.0934 71 -76.2920 72 -76.4087 73 -94.6936 E-fermi : -0.2010 XC(G=0): -5.1692 alpha+bet : -5.3845 Fermi energy: -0.2009614961 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3002 1.00000 2 -22.0286 1.00000 3 -21.4038 1.00000 4 -20.7391 1.00000 5 -10.3856 1.00000 6 -9.8086 1.00000 7 -9.6699 1.00000 8 -9.3974 1.00000 9 -8.4330 1.00000 10 -7.9821 1.00000 11 -7.9733 1.00000 12 -7.9681 1.00000 13 -7.9658 1.00000 14 -7.9636 1.00000 15 -7.9602 1.00000 16 -7.3593 1.00000 17 -7.2745 1.00000 18 -7.2396 1.00000 19 -7.0503 1.00000 20 -7.0389 1.00000 21 -7.0350 1.00000 22 -6.9236 1.00000 23 -6.8991 1.00000 24 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62233 E6 (eV) : -19.8807 E8 (eV) : -17.7416 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385127.85499384390.20441************ -220.56362 226.68890 145.26390 Hartree395333.63585394739.06169************ -98.26924 168.62138 174.79014 E(xc) -2990.32683 -2990.94167 -3010.16777 -0.48779 0.19735 -0.21608 Local ************************798545.06528 294.58059 -389.43321 -326.20799 n-local 307.61877 307.73751 241.97167 -0.37148 -0.00017 -0.60842 augment 3336.09805 3336.84230 3451.18394 1.03221 -0.71362 0.26621 Kinetic 9850.58014 9854.72533 10175.67295 23.25406 -5.20595 7.21170 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59503 -39.53278 -26.57313 0.00196 -0.01810 -0.03450 ------------------------------------------------------------------------------------- Total -66.69372 -66.93108 -1.37844 -0.82332 0.13658 0.46497 in kB -34.55114 -34.67412 -0.71411 -0.42653 0.07075 0.24088 external pressure = -23.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length 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-.186E+01 -.877E-04 -.855E-04 -.812E-02 ----------------------------------------------------------------------------------------------- -.203E+02 0.127E+02 0.142E+02 0.284E-12 -.142E-12 0.134E-10 0.203E+02 -.127E+02 -.162E+02 -.563E-03 -.354E-04 0.203E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07273 6.39636 29.03398 -0.000503 0.001772 0.064952 9.68795 8.79489 29.03314 -0.000436 -0.000698 0.062341 8.30298 6.39652 29.03305 0.001664 0.003892 0.061744 6.91595 8.79678 29.02817 -0.001852 0.002190 0.054549 12.45900 3.99459 29.03865 0.009288 0.002207 0.085917 11.07197 1.59476 29.03080 0.012070 0.009266 0.064265 9.68808 3.99431 29.02962 0.002044 -0.003364 0.058570 2.75813 1.59532 29.03901 0.003811 0.007791 0.077973 15.23050 8.79852 29.02921 0.000479 -0.011006 0.063455 13.84435 6.39676 29.03565 0.000960 -0.009032 0.085505 12.45948 8.79608 29.03005 0.002453 0.001649 0.064277 5.53016 6.39685 29.03350 -0.002100 -0.005158 0.078552 8.30397 1.59355 29.03029 -0.008902 0.007096 0.062087 6.91697 3.99444 29.03391 -0.007831 0.003192 0.075969 5.53066 1.59360 29.03738 -0.007473 0.004912 0.080151 4.14355 3.99470 29.03602 -0.003485 0.001991 0.085824 12.45936 7.19217 2.28655 0.013074 0.007254 -0.150574 11.07634 4.79547 2.28590 0.003855 -0.014834 -0.151293 9.68888 7.19418 2.29130 0.003994 0.002585 -0.156851 13.85145 4.79017 2.30333 -0.030873 0.023995 -0.182210 11.07195 9.59451 2.28665 0.011643 0.003822 -0.150132 4.14331 2.39999 2.30325 0.009443 -0.038606 -0.176987 8.30547 9.59635 2.28440 -0.007564 0.003788 -0.150300 12.47212 2.40025 2.29765 -0.026688 -0.013496 -0.162961 8.30369 4.79574 2.28131 -0.007636 -0.018689 -0.148876 6.91823 7.19590 2.28197 -0.011180 -0.000798 -0.140366 5.52551 4.79169 2.29319 0.042088 0.017621 -0.182966 15.23132 7.18779 2.28577 0.001556 0.027545 -0.162235 9.69168 2.39223 2.28533 -0.001195 0.026496 -0.143144 13.84717 9.59741 2.28456 -0.014787 -0.012939 -0.151352 6.90911 2.39672 2.28757 0.021781 -0.003740 -0.162196 16.61877 9.59909 2.28142 0.019416 -0.009622 -0.153469 5.51954 3.19350 4.54742 0.017358 0.000129 0.100169 4.14704 5.58726 4.55048 0.006444 0.019489 0.119612 2.77427 3.19885 4.57319 -0.021769 -0.011668 0.108934 12.45982 5.59103 4.53926 -0.010015 0.007910 0.082495 6.92110 0.79279 4.53193 0.004889 -0.000464 0.056718 11.07884 7.99196 4.53431 0.002443 0.004143 0.062575 4.14534 0.78707 4.53881 -0.005457 -0.013906 0.076008 13.85084 7.99421 4.52788 -0.000405 0.006124 0.051724 9.69055 5.58678 4.53528 -0.008963 -0.000593 0.075914 8.30822 3.18433 4.52204 0.002703 -0.001160 0.024961 6.92151 5.59657 4.52513 0.011645 0.015139 0.051048 11.08014 3.18789 4.53260 -0.003867 0.003044 0.063493 8.30216 7.99345 4.53289 -0.004885 -0.004311 0.068658 1.37436 0.79451 4.53187 -0.001074 -0.003558 0.058648 5.52897 7.99850 4.52219 0.003909 0.003568 0.048155 9.69152 0.79156 4.53858 0.001068 0.000386 0.053034 6.93763 3.98389 6.77343 -0.020866 -0.013162 -0.010920 5.53858 1.56665 6.82648 0.003180 -0.015086 0.008508 4.13863 3.98341 6.89034 -0.026430 0.013748 0.021423 8.30780 1.58300 6.84143 -0.000459 -0.016150 0.016407 5.54420 6.40740 6.81165 -0.018341 0.014027 0.008677 15.23474 8.79082 6.83189 -0.002985 -0.000348 0.011740 13.83640 6.40376 6.82591 0.003399 0.003594 0.010146 12.46364 8.78595 6.83159 -0.001137 0.008830 0.010392 2.75358 1.56710 6.83463 -0.007369 -0.004321 0.012958 12.44155 3.98784 6.83498 -0.015424 0.002620 0.011944 11.07437 1.58419 6.83580 -0.001137 0.006706 0.013198 9.69272 3.98563 6.83486 0.029728 0.007124 0.015502 9.69078 8.78081 6.83343 -0.005972 -0.003946 0.007948 8.30938 6.38755 6.84260 0.012721 0.022661 0.015569 6.92004 8.78640 6.82849 -0.001498 -0.002531 0.008605 11.07271 6.38812 6.83545 -0.009843 -0.001120 0.006169 7.40313 3.41832 9.46463 -0.159531 0.322021 -0.127020 7.36607 4.97278 9.17975 -0.157652 -0.324173 0.087806 5.21980 4.21303 9.35608 -0.295276 -0.077575 -0.166955 3.89744 5.07757 9.30243 -0.104707 0.047668 -0.003122 6.85297 4.22818 9.59925 0.323662 -0.052523 -0.158770 4.23051 4.17072 9.15272 0.215029 -0.054635 0.053660 8.57385 4.44622 11.78087 0.164207 -0.291780 0.210964 6.51690 5.67171 12.31376 -0.484662 0.282736 0.099277 7.15664 4.39941 12.08736 0.540228 0.084256 0.133530 ----------------------------------------------------------------------------------- total drift: 0.000405 0.000381 0.009189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5098306126 eV energy without entropy= -455.5107071276 energy(sigma->0) = -455.51012278 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.789 3 0.375 0.213 7.202 7.789 4 0.374 0.212 7.203 7.790 5 0.375 0.213 7.202 7.789 6 0.375 0.212 7.204 7.791 7 0.374 0.212 7.202 7.789 8 0.375 0.213 7.202 7.789 9 0.374 0.212 7.204 7.791 10 0.374 0.212 7.202 7.789 11 0.374 0.212 7.203 7.789 12 0.374 0.212 7.202 7.789 13 0.374 0.212 7.204 7.791 14 0.374 0.212 7.202 7.789 15 0.374 0.212 7.202 7.789 16 0.375 0.211 7.202 7.789 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.197 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.201 7.838 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.365 0.272 7.201 7.838 32 0.365 0.273 7.196 7.834 33 0.367 0.277 7.197 7.841 34 0.366 0.275 7.198 7.839 35 0.367 0.276 7.194 7.836 36 0.366 0.274 7.199 7.839 37 0.366 0.273 7.199 7.839 38 0.366 0.274 7.198 7.838 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.276 7.198 7.840 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.376 0.226 7.214 7.815 50 0.375 0.214 7.211 7.799 51 0.354 0.236 7.171 7.761 52 0.376 0.216 7.205 7.797 53 0.376 0.216 7.214 7.805 54 0.376 0.216 7.201 7.793 55 0.377 0.215 7.210 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.208 7.795 58 0.375 0.214 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.218 7.203 7.796 61 0.376 0.216 7.200 7.793 62 0.378 0.218 7.205 7.800 63 0.376 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.146 0.607 0.342 2.095 66 1.131 0.610 0.335 2.076 67 1.127 0.702 0.331 2.160 68 1.170 0.626 0.350 2.146 69 0.147 0.642 0.000 0.789 70 0.147 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.521 0.699 0.112 1.331 -------------------------------------------------- tot 29.39 21.41 462.30 513.09 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): 5795.862 User time (sec): 4731.807 System time (sec): 1064.055 Elapsed time (sec): 5799.156 Maximum memory used (kb): 216512. Average memory used (kb): N/A Minor page faults: 163108 Major page faults: 8 Voluntary context switches: 3306