Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:41: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 43 12 4195 1267 190 Max 96 44 13 4199 1286 194 Sum 3425 1565 437 151107 45961 6931 bravais-lattice index = 14 lattice parameter (alat) = 10.1762 a.u. unit-cell volume = 1053.7889 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.176174 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Tl 13.00 204.38330 Tl( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 151107 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45961 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 328, 92) NL pseudopotentials 0.49 Mb ( 164, 194) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4197) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 328, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 194, 2, 92) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.99791, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 53.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.9 secs total energy = -469.68295474 Ry Harris-Foulkes estimate = -470.42624295 Ry estimated scf accuracy < 0.99471137 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.8 total cpu time spent up to now is 10.8 secs total energy = -469.56496265 Ry Harris-Foulkes estimate = -471.31490705 Ry estimated scf accuracy < 5.37087945 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.0 secs total energy = -470.30249607 Ry Harris-Foulkes estimate = -470.34299755 Ry estimated scf accuracy < 0.07639780 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.5 secs total energy = -470.33530897 Ry Harris-Foulkes estimate = -470.34104361 Ry estimated scf accuracy < 0.01324840 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -470.33800722 Ry Harris-Foulkes estimate = -470.33824013 Ry estimated scf accuracy < 0.00057148 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 4.1 total cpu time spent up to now is 24.6 secs total energy = -470.33838643 Ry Harris-Foulkes estimate = -470.33845807 Ry estimated scf accuracy < 0.00016283 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.0 secs total energy = -470.33840816 Ry Harris-Foulkes estimate = -470.33841104 Ry estimated scf accuracy < 0.00000727 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-09, avg # of iterations = 3.9 total cpu time spent up to now is 31.2 secs total energy = -470.33841416 Ry Harris-Foulkes estimate = -470.33841518 Ry estimated scf accuracy < 0.00000261 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 2.1 total cpu time spent up to now is 33.7 secs total energy = -470.33841424 Ry Harris-Foulkes estimate = -470.33841438 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 3.9 total cpu time spent up to now is 37.8 secs total energy = -470.33841448 Ry Harris-Foulkes estimate = -470.33841453 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -17.3020 -17.3020 -17.0200 -17.0200 -17.0200 -17.0200 -15.1012 -15.1012 -15.1006 -15.1006 -15.1006 -15.1006 -7.1277 -7.1277 -7.1277 -7.1277 -6.8540 -6.8540 -5.9497 -5.9497 -5.9497 -5.9497 -3.8470 -3.8470 -3.7761 -3.7761 -3.7761 -3.7761 -2.0082 -2.0082 -2.0016 -2.0016 -2.0016 -2.0016 -1.5005 -1.5005 -1.4520 -1.4520 -1.4520 -1.4520 -1.0889 -1.0889 -1.0889 -1.0889 -0.4040 -0.4040 -0.3536 -0.3536 -0.3536 -0.3536 0.4513 0.4513 0.6769 0.6769 0.6769 0.6769 1.4898 1.4898 2.0478 2.0478 2.0478 2.0478 2.0947 2.0947 2.3972 2.3972 2.3972 2.3972 2.5166 2.5166 3.6129 3.6129 5.2922 5.2922 5.3983 5.3983 5.3983 5.3983 5.8158 5.8158 5.9226 5.9226 5.9226 5.9226 6.2614 6.2614 6.2614 6.2614 6.6754 6.6754 9.9462 9.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7386 0.7386 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5706 PWs) bands (ev): -17.2715 -17.2715 -17.0405 -17.0405 -17.0060 -17.0060 -15.1493 -15.1493 -15.1013 -15.1013 -15.1010 -15.1010 -7.1011 -7.1011 -7.0270 -7.0270 -6.7500 -6.7500 -5.9678 -5.9678 -5.9508 -5.9508 -3.8496 -3.8496 -3.8146 -3.8146 -3.7825 -3.7825 -2.3692 -2.3692 -1.9915 -1.9915 -1.9853 -1.9853 -1.6543 -1.6543 -1.4584 -1.4584 -1.4214 -1.4214 -1.0784 -1.0784 -1.0326 -1.0326 -0.6313 -0.6313 -0.4262 -0.4262 -0.3392 -0.3392 0.5284 0.5284 0.6992 0.6992 0.8521 0.8521 1.7566 1.7566 1.8718 1.8718 2.0167 2.0167 2.0686 2.0686 2.3149 2.3149 2.3609 2.3609 2.4675 2.4675 3.7948 3.7948 5.4352 5.4352 5.5053 5.5053 5.6665 5.6665 5.6844 5.6844 5.9089 5.9089 6.0066 6.0066 6.1784 6.1784 6.5487 6.5487 6.9082 6.9082 9.8952 9.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5734 PWs) bands (ev): -17.2014 -17.2014 -17.0942 -17.0942 -16.9820 -16.9820 -15.2284 -15.2284 -15.1018 -15.1018 -15.1017 -15.1017 -7.0521 -7.0521 -6.9874 -6.9874 -6.3767 -6.3767 -6.0106 -6.0106 -5.9588 -5.9588 -3.9200 -3.9200 -3.8515 -3.8515 -3.7983 -3.7983 -2.9404 -2.9404 -1.9706 -1.9706 -1.9568 -1.9568 -1.9327 -1.9327 -1.4429 -1.4429 -1.3490 -1.3490 -1.0398 -1.0398 -0.9638 -0.9638 -0.8854 -0.8854 -0.4935 -0.4935 -0.2682 -0.2682 0.6009 0.6009 0.7722 0.7722 1.0221 1.0221 1.5642 1.5642 1.9436 1.9436 2.0255 2.0255 2.0667 2.0667 2.1676 2.1676 2.2918 2.2918 2.4238 2.4238 4.2540 4.2540 5.5234 5.5234 5.6048 5.6048 5.6258 5.6258 5.8009 5.8009 5.9356 5.9356 6.2422 6.2422 6.3657 6.3657 6.7323 6.7323 7.4517 7.4517 9.7901 9.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8935 0.8935 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5742 PWs) bands (ev): -17.2426 -17.2426 -17.0402 -17.0402 -17.0106 -17.0106 -15.1515 -15.1515 -15.1484 -15.1484 -15.1016 -15.1016 -7.0481 -7.0481 -6.8980 -6.8980 -6.7038 -6.7038 -5.9743 -5.9743 -5.9589 -5.9589 -3.8539 -3.8539 -3.8235 -3.8235 -3.8025 -3.8025 -2.4239 -2.4239 -2.3185 -2.3185 -1.9751 -1.9751 -1.6852 -1.6852 -1.5960 -1.5960 -1.4016 -1.4016 -1.0744 -1.0744 -0.9922 -0.9922 -0.7490 -0.7490 -0.4797 -0.4797 -0.3072 -0.3072 0.6009 0.6009 0.7782 0.7782 1.0109 1.0109 1.4993 1.4993 1.7711 1.7711 2.1072 2.1072 2.1383 2.1383 2.3075 2.3075 2.3907 2.3907 2.4380 2.4380 4.0219 4.0219 5.5188 5.5188 5.5963 5.5963 5.7295 5.7295 5.8271 5.8271 5.9370 5.9370 6.0058 6.0058 6.3153 6.3153 6.6679 6.6679 7.0295 7.0295 9.8341 9.8341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.5503 0.5503 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5737 PWs) bands (ev): -17.1742 -17.1742 -17.0878 -17.0878 -16.9898 -16.9898 -15.2320 -15.2320 -15.1487 -15.1487 -15.1021 -15.1021 -7.0229 -7.0229 -6.7979 -6.7979 -6.3694 -6.3694 -6.0084 -6.0084 -5.9679 -5.9679 -3.9222 -3.9222 -3.8486 -3.8486 -3.8127 -3.8127 -2.9804 -2.9804 -2.3393 -2.3393 -1.9711 -1.9711 -1.9547 -1.9547 -1.5553 -1.5553 -1.3657 -1.3657 -1.1236 -1.1236 -0.9432 -0.9432 -0.8585 -0.8585 -0.4576 -0.4576 -0.2596 -0.2596 0.6997 0.6997 0.8337 0.8337 1.2030 1.2030 1.3243 1.3243 1.4489 1.4489 2.0962 2.0962 2.1350 2.1350 2.1710 2.1710 2.3781 2.3781 2.7388 2.7388 4.4608 4.4608 5.6059 5.6059 5.7059 5.7059 5.7251 5.7251 5.8511 5.8511 6.0705 6.0705 6.2215 6.2215 6.4177 6.4177 6.9338 6.9338 7.4029 7.4029 9.6958 9.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.1741 0.1741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5726 PWs) bands (ev): -17.1259 -17.1259 -17.0649 -17.0649 -17.0177 -17.0177 -15.2380 -15.2380 -15.2250 -15.2250 -15.1028 -15.1028 -6.9817 -6.9817 -6.4394 -6.4394 -6.3571 -6.3571 -6.0032 -6.0032 -5.9679 -5.9679 -3.9271 -3.9271 -3.8478 -3.8478 -3.8256 -3.8256 -3.0738 -3.0738 -2.9504 -2.9504 -2.1076 -2.1076 -1.9362 -1.9362 -1.7915 -1.7915 -1.2326 -1.2326 -1.0431 -1.0431 -1.0118 -1.0118 -0.7295 -0.7295 -0.5943 -0.5943 -0.1785 -0.1785 0.7975 0.7975 0.8887 0.8887 0.9431 0.9431 1.2923 1.2923 1.4920 1.4920 1.8368 1.8368 2.1696 2.1696 2.2122 2.2122 2.3201 2.3201 3.1724 3.1724 4.8255 4.8255 5.7084 5.7084 5.8757 5.8757 5.9051 5.9051 5.9792 5.9792 6.1466 6.1466 6.2817 6.2817 6.5405 6.5405 7.0761 7.0761 7.6196 7.6196 9.4220 9.4220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0333 0.0333 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5734 PWs) bands (ev): -17.2151 -17.2151 -17.0269 -17.0269 -17.0262 -17.0262 -15.1518 -15.1518 -15.1515 -15.1515 -15.1486 -15.1486 -6.8774 -6.8774 -6.8701 -6.8701 -6.6769 -6.6769 -5.9791 -5.9791 -5.9644 -5.9644 -3.8560 -3.8560 -3.8343 -3.8343 -3.8098 -3.8098 -2.4495 -2.4495 -2.3357 -2.3357 -2.3287 -2.3287 -1.7169 -1.7169 -1.5978 -1.5978 -1.5702 -1.5702 -1.0285 -1.0285 -1.0273 -1.0273 -0.8048 -0.8048 -0.4357 -0.4357 -0.2673 -0.2673 0.6507 0.6507 1.0000 1.0000 1.0318 1.0318 1.0983 1.0983 2.0139 2.0139 2.0206 2.0206 2.1210 2.1210 2.2599 2.2599 2.3150 2.3150 2.6178 2.6178 4.2447 4.2447 5.6287 5.6287 5.6758 5.6758 5.8063 5.8063 5.9171 5.9171 5.9536 5.9536 6.0674 6.0674 6.5794 6.5794 6.5962 6.5962 7.1319 7.1319 9.7888 9.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8498 0.8498 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5723 PWs) bands (ev): -17.1529 -17.1529 -17.0701 -17.0701 -17.0025 -17.0025 -15.2308 -15.2308 -15.1531 -15.1531 -15.1502 -15.1502 -6.8232 -6.8232 -6.7787 -6.7787 -6.3841 -6.3841 -5.9950 -5.9950 -5.9696 -5.9696 -3.8978 -3.8978 -3.8473 -3.8473 -3.8175 -3.8175 -3.0020 -3.0020 -2.3850 -2.3850 -2.3455 -2.3455 -1.9997 -1.9997 -1.6319 -1.6319 -1.5388 -1.5388 -1.0846 -1.0846 -0.9490 -0.9490 -0.7988 -0.7988 -0.3929 -0.3929 -0.2218 -0.2218 0.6976 0.6976 0.7898 0.7898 1.0318 1.0318 1.2639 1.2639 1.8743 1.8743 2.0322 2.0322 2.0920 2.0920 2.1286 2.1286 2.2694 2.2694 2.9559 2.9559 4.6490 4.6490 5.7440 5.7440 5.8019 5.8019 5.8624 5.8624 5.9779 5.9779 6.0912 6.0912 6.2073 6.2073 6.5343 6.5343 6.9286 6.9286 7.4690 7.4690 9.6485 9.6485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.8865 0.8865 0.0839 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5750 PWs) bands (ev): -17.1040 -17.1040 -17.0553 -17.0553 -17.0216 -17.0216 -15.2368 -15.2368 -15.2286 -15.2286 -15.1527 -15.1527 -6.7796 -6.7796 -6.4307 -6.4307 -6.3663 -6.3663 -5.9896 -5.9896 -5.9620 -5.9620 -3.8986 -3.8986 -3.8451 -3.8451 -3.8168 -3.8168 -3.0794 -3.0794 -2.9828 -2.9828 -2.3643 -2.3643 -2.1645 -2.1645 -1.7901 -1.7901 -1.5566 -1.5566 -1.0252 -1.0252 -0.9425 -0.9425 -0.7375 -0.7375 -0.3429 -0.3429 -0.1616 -0.1616 0.3227 0.3227 0.8565 0.8565 1.1341 1.1341 1.4975 1.4975 1.8100 1.8100 1.8413 1.8413 2.0639 2.0639 2.1468 2.1468 2.1768 2.1768 3.3986 3.3986 4.9545 4.9545 5.9224 5.9224 5.9621 5.9621 6.0066 6.0066 6.0488 6.0488 6.1345 6.1345 6.3400 6.3400 6.6577 6.6577 7.0930 7.0930 7.6190 7.6190 9.4665 9.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5761 PWs) bands (ev): -17.0638 -17.0638 -17.0359 -17.0359 -17.0343 -17.0343 -15.2353 -15.2353 -15.2348 -15.2348 -15.2336 -15.2336 -6.4269 -6.4269 -6.4039 -6.4039 -6.3674 -6.3674 -5.9569 -5.9569 -5.9457 -5.9457 -3.8473 -3.8473 -3.8415 -3.8415 -3.7981 -3.7981 -3.0981 -3.0981 -3.0477 -3.0477 -3.0387 -3.0387 -2.3309 -2.3309 -1.7889 -1.7889 -1.7836 -1.7836 -0.9374 -0.9374 -0.8384 -0.8384 -0.7361 -0.7361 -0.3587 -0.3587 -0.0820 -0.0820 -0.0513 -0.0513 0.9285 0.9285 1.5019 1.5019 1.5137 1.5137 1.7936 1.7936 1.8896 1.8896 1.8911 1.8911 2.1075 2.1075 2.1085 2.1085 3.8563 3.8563 5.1667 5.1667 5.9979 5.9979 6.0271 6.0271 6.1128 6.1128 6.1204 6.1204 6.1542 6.1542 6.7423 6.7423 7.0272 7.0272 7.0715 7.0715 7.6536 7.6536 9.4055 9.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5737 PWs) bands (ev): -17.1789 -17.1789 -17.0758 -17.0758 -16.9973 -16.9973 -15.2273 -15.2273 -15.1532 -15.1532 -15.1022 -15.1022 -6.9928 -6.9928 -6.8250 -6.8250 -6.3914 -6.3914 -5.9964 -5.9964 -5.9653 -5.9653 -3.8983 -3.8983 -3.8456 -3.8456 -3.8166 -3.8166 -2.9737 -2.9737 -2.3887 -2.3887 -1.9581 -1.9581 -1.9456 -1.9456 -1.6517 -1.6517 -1.3023 -1.3023 -1.0158 -1.0158 -0.9836 -0.9836 -0.8235 -0.8235 -0.5419 -0.5419 -0.2517 -0.2517 0.6940 0.6940 0.8449 0.8449 1.1639 1.1639 1.2232 1.2232 1.6471 1.6471 2.0411 2.0411 2.1634 2.1634 2.2833 2.2833 2.3602 2.3602 2.5948 2.5948 4.4676 4.4676 5.5658 5.5658 5.7338 5.7338 5.7813 5.7813 5.9557 5.9557 5.9754 5.9754 6.1841 6.1841 6.4663 6.4663 6.8139 6.8139 7.4984 7.4984 9.6756 9.6756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9725 0.9725 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8299 ev ! total energy = -470.33841449 Ry Harris-Foulkes estimate = -470.33841449 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.97399887 Ry hartree contribution = 107.73479115 Ry xc contribution = -123.78723044 Ry ewald contribution = -332.31133834 Ry smearing contrib. (-TS) = -0.00063799 Ry convergence has been achieved in 11 iterations Writing output data file TlHgxNO2x3.save init_run : 1.26s CPU 1.43s WALL ( 1 calls) electrons : 34.48s CPU 36.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.84s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.45s CPU 28.83s WALL ( 11 calls) sum_band : 4.66s CPU 5.47s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.23s CPU 2.16s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 253 calls) cegterg : 27.69s CPU 28.01s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.42s WALL ( 121 calls) addusdens : 0.88s CPU 1.62s WALL ( 11 calls) Called by *egterg: h_psi : 16.79s CPU 17.03s WALL ( 504 calls) s_psi : 1.13s CPU 1.09s WALL ( 504 calls) g_psi : 0.06s CPU 0.04s WALL ( 372 calls) cdiaghg : 7.10s CPU 7.12s WALL ( 493 calls) cegterg:over : 1.27s CPU 1.26s WALL ( 372 calls) cegterg:upda : 0.85s CPU 0.93s WALL ( 372 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 121 calls) cdiaghg:chol : 0.37s CPU 0.43s WALL ( 493 calls) cdiaghg:inve : 0.33s CPU 0.32s WALL ( 493 calls) cdiaghg:para : 0.47s CPU 0.55s WALL ( 986 calls) Called by h_psi: h_psi:vloc : 14.24s CPU 14.48s WALL ( 504 calls) h_psi:vnl : 2.49s CPU 2.48s WALL ( 504 calls) add_vuspsi : 1.11s CPU 1.21s WALL ( 504 calls) General routines calbec : 1.84s CPU 1.72s WALL ( 625 calls) fft : 0.20s CPU 0.21s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 15.48s CPU 15.79s WALL ( 148432 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 5.20s CPU 5.46s WALL ( 148880 calls) PWSCF : 39.28s CPU 42.36s WALL This run was terminated on: 19:41:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=