Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:19:59 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 12 3 3139 819 123 Max 32 13 4 3149 849 142 Sum 2241 933 277 226415 60173 9649 bravais-lattice index = 14 lattice parameter (alat) = 8.2373 a.u. unit-cell volume = 1579.5948 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 43.0000 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)= 8.237316 celldm(2)= 1.000000 celldm(3)= 2.826107 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 2.826107 ) 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 0.353844 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found (14 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4130535 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4130535 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4130535 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4130535 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4130535 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4130535 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4130535 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4130535 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1179479), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1179479), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1179479), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1179479), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1179479), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1179479), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1179479), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1179479), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1179479), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1179479), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 226415 G-vectors FFT dimensions: ( 54, 54, 160) Smooth grid: 60173 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 246, 62) NL pseudopotentials 0.38 Mb ( 123, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3145) G-vector shells 0.01 Mb ( 1588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 246, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 51.99952, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 4.2 total cpu time spent up to now is 14.4 secs total energy = -332.94034151 Ry Harris-Foulkes estimate = -333.05744981 Ry estimated scf accuracy < 0.15104822 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.9 total cpu time spent up to now is 19.5 secs total energy = -332.97453513 Ry Harris-Foulkes estimate = -333.05582836 Ry estimated scf accuracy < 0.15318480 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -333.01020182 Ry Harris-Foulkes estimate = -333.01142996 Ry estimated scf accuracy < 0.00252115 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 7.0 total cpu time spent up to now is 32.0 secs total energy = -333.01136639 Ry Harris-Foulkes estimate = -333.01144482 Ry estimated scf accuracy < 0.00025221 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.2 total cpu time spent up to now is 36.6 secs total energy = -333.01141794 Ry Harris-Foulkes estimate = -333.01142019 Ry estimated scf accuracy < 0.00000619 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.4 total cpu time spent up to now is 43.9 secs total energy = -333.01142558 Ry Harris-Foulkes estimate = -333.01142600 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -333.01142573 Ry Harris-Foulkes estimate = -333.01142574 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-11, avg # of iterations = 4.2 total cpu time spent up to now is 54.8 secs total energy = -333.01142578 Ry Harris-Foulkes estimate = -333.01142579 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7513 PWs) bands (ev): -8.6069 -8.6069 -8.3164 -8.3164 -8.2699 -8.2699 -7.9482 -7.9482 -3.4973 -3.4973 -3.4868 -3.4868 -3.3497 -3.3497 -3.2982 -3.2982 -2.0156 -2.0156 -1.9194 -1.9194 -1.8418 -1.8418 -1.7707 -1.7707 -1.5226 -1.5226 -1.4577 -1.4577 -0.3058 -0.3058 0.1726 0.1726 1.9279 1.9279 2.1780 2.1780 2.4211 2.4211 2.4372 2.4372 2.8441 2.8441 3.0765 3.0765 3.0951 3.0951 3.4554 3.4554 3.9576 3.9576 4.1885 4.1885 5.0840 5.0840 6.4346 6.4346 7.7917 7.7917 8.0440 8.0440 9.7973 9.8470 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 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 0.1179 ( 7524 PWs) bands (ev): -8.5668 -8.5668 -8.4548 -8.4548 -8.1237 -8.1237 -7.9962 -7.9962 -3.4950 -3.4950 -3.4898 -3.4898 -3.3370 -3.3370 -3.3113 -3.3113 -1.9984 -1.9984 -1.9542 -1.9542 -1.8141 -1.8141 -1.7825 -1.7825 -1.5089 -1.5089 -1.4770 -1.4770 -0.1952 -0.1952 0.0406 0.0406 2.0097 2.0097 2.2020 2.2020 2.4191 2.4191 2.5265 2.5265 2.6764 2.6764 2.8600 2.8600 3.3020 3.3020 3.6698 3.6698 3.7377 3.7377 4.0488 4.0488 5.4918 5.4918 6.1332 6.1332 7.8503 7.8503 7.9705 7.9705 9.6771 9.6771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 7527 PWs) bands (ev): -8.5330 -8.5330 -8.2759 -8.2759 -8.2327 -8.2327 -7.9552 -7.9552 -3.5055 -3.5055 -3.4325 -3.4325 -3.3604 -3.3604 -3.2609 -3.2609 -2.0026 -2.0026 -1.8854 -1.8854 -1.8301 -1.8301 -1.7063 -1.7063 -1.5251 -1.5251 -1.4614 -1.4614 -0.3237 -0.3237 -0.0829 -0.0829 1.6312 1.6312 1.8059 1.8059 2.3117 2.3117 2.5104 2.5104 2.6797 2.6797 2.9174 2.9174 3.1369 3.1369 3.4180 3.4180 3.4972 3.4972 3.9827 3.9827 5.7355 5.7355 6.3627 6.3627 8.2117 8.2117 8.6547 8.6547 9.5666 9.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1179 ( 7523 PWs) bands (ev): -8.4972 -8.4972 -8.3969 -8.3969 -8.1068 -8.1068 -7.9959 -7.9959 -3.5061 -3.5061 -3.4322 -3.4322 -3.3578 -3.3578 -3.2634 -3.2634 -1.9983 -1.9983 -1.8960 -1.8960 -1.8221 -1.8221 -1.7084 -1.7084 -1.5123 -1.5123 -1.4777 -1.4777 -0.3122 -0.3122 -0.0963 -0.0963 1.6270 1.6270 2.0082 2.0082 2.2227 2.2227 2.4734 2.4734 2.5357 2.5357 2.7691 2.7691 3.1976 3.1976 3.4370 3.4370 3.6980 3.6980 3.9785 3.9785 5.6850 5.6850 6.3394 6.3394 8.3285 8.3285 8.5560 8.5560 9.4026 9.4026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7521 PWs) bands (ev): -8.3509 -8.3509 -8.1843 -8.1843 -8.1649 -8.1649 -7.9992 -7.9992 -3.4875 -3.4875 -3.4130 -3.4130 -3.2862 -3.2862 -3.1885 -3.1885 -1.9772 -1.9772 -1.8687 -1.8687 -1.7556 -1.7556 -1.5278 -1.5278 -1.5039 -1.5039 -1.4581 -1.4581 -0.7357 -0.7357 -0.4917 -0.4917 1.0661 1.0661 1.4132 1.4132 1.9514 1.9514 2.5059 2.5059 2.6902 2.6902 2.8194 2.8194 2.8541 2.8541 3.3301 3.3301 3.4911 3.4911 3.7240 3.7240 6.0156 6.0156 6.1305 6.1305 8.7661 8.7661 9.1276 9.1276 9.6594 9.6594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1179 ( 7539 PWs) bands (ev): -8.3305 -8.3305 -8.2573 -8.2573 -8.0934 -8.0934 -8.0182 -8.0182 -3.4879 -3.4879 -3.4122 -3.4122 -3.2881 -3.2881 -3.1869 -3.1869 -1.9790 -1.9790 -1.8656 -1.8656 -1.7562 -1.7562 -1.5267 -1.5267 -1.4964 -1.4964 -1.4594 -1.4594 -0.8175 -0.8175 -0.3894 -0.3894 0.9337 0.9337 1.5596 1.5596 1.9398 1.9398 2.4206 2.4206 2.6829 2.6829 2.8395 2.8395 2.9622 2.9622 3.1862 3.1862 3.5679 3.5679 3.7561 3.7561 5.7179 5.7179 6.4345 6.4345 8.6610 8.6610 9.2670 9.2670 9.5494 9.5494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7550 PWs) bands (ev): -8.1759 -8.1759 -8.1759 -8.1759 -8.0974 -8.0974 -8.0974 -8.0974 -3.4505 -3.4505 -3.4505 -3.4505 -3.1772 -3.1772 -3.1772 -3.1772 -1.9281 -1.9281 -1.9281 -1.9281 -1.5770 -1.5770 -1.5770 -1.5770 -1.4022 -1.4022 -1.4022 -1.4022 -0.9548 -0.9548 -0.9548 -0.9548 1.1800 1.1800 1.1800 1.1800 1.8765 1.8765 1.8765 1.8765 2.8008 2.8008 2.8008 2.8008 3.1943 3.1943 3.1943 3.1943 3.5576 3.5576 3.5576 3.5576 5.9521 5.9521 5.9521 5.9521 9.3227 9.3227 9.3227 9.3227 9.7403 9.7403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1179 ( 7530 PWs) bands (ev): -8.1759 -8.1759 -8.1759 -8.1759 -8.0974 -8.0974 -8.0974 -8.0974 -3.4503 -3.4503 -3.4503 -3.4503 -3.1778 -3.1778 -3.1778 -3.1778 -1.9274 -1.9274 -1.9274 -1.9274 -1.5840 -1.5840 -1.5840 -1.5840 -1.4073 -1.4073 -1.4073 -1.4073 -0.9243 -0.9243 -0.9243 -0.9243 1.0133 1.0133 1.0133 1.0133 2.2068 2.2068 2.2068 2.2068 2.6952 2.6952 2.6952 2.6952 3.1393 3.1393 3.1393 3.1393 3.4911 3.4911 3.4911 3.4911 6.0406 6.0406 6.0406 6.0406 9.0549 9.0549 9.0549 9.0549 9.9113 9.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 7516 PWs) bands (ev): -8.4626 -8.4626 -8.2368 -8.2368 -8.1955 -8.1955 -7.9569 -7.9569 -3.4895 -3.4895 -3.3994 -3.3994 -3.3613 -3.3613 -3.2400 -3.2400 -1.9937 -1.9937 -1.8542 -1.8542 -1.8086 -1.8086 -1.6547 -1.6547 -1.5323 -1.5323 -1.4641 -1.4641 -0.3535 -0.3535 -0.2015 -0.2015 1.5626 1.5626 1.6736 1.6736 2.0214 2.0214 2.2440 2.2440 2.4771 2.4771 2.7294 2.7294 3.0321 3.0321 3.2996 3.2996 3.5345 3.5345 3.7072 3.7072 6.1628 6.1628 6.4246 6.4246 8.6760 8.6760 9.1506 9.1506 9.5263 9.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1179 ( 7549 PWs) bands (ev): -8.4306 -8.4306 -8.3422 -8.3422 -8.0869 -8.0869 -7.9921 -7.9921 -3.4899 -3.4899 -3.3994 -3.3994 -3.3601 -3.3601 -3.2408 -3.2408 -1.9915 -1.9915 -1.8562 -1.8562 -1.8067 -1.8067 -1.6560 -1.6560 -1.5215 -1.5215 -1.4759 -1.4759 -0.3520 -0.3520 -0.2200 -0.2200 1.5980 1.5980 1.8022 1.8022 2.0325 2.0325 2.1843 2.1843 2.3971 2.3971 2.6323 2.6323 3.0130 3.0130 3.2788 3.2788 3.5518 3.5518 3.8204 3.8204 6.1582 6.1582 6.4245 6.4245 8.7933 8.7933 9.0429 9.0429 9.5091 9.5092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 7512 PWs) bands (ev): -8.2914 -8.2914 -8.1492 -8.1492 -8.1267 -8.1267 -7.9866 -7.9866 -3.4569 -3.4569 -3.3855 -3.3855 -3.2890 -3.2890 -3.1838 -3.1838 -1.9825 -1.9825 -1.8132 -1.8132 -1.7514 -1.7514 -1.5266 -1.5266 -1.4951 -1.4951 -1.4576 -1.4576 -0.7268 -0.7268 -0.4600 -0.4600 1.1021 1.1021 1.4479 1.4479 1.8319 1.8319 2.0222 2.0222 2.3911 2.3911 2.5830 2.5830 2.7221 2.7221 3.0233 3.0233 3.4173 3.4173 3.5343 3.5343 6.1431 6.1431 6.6169 6.6169 8.8500 8.8500 9.2630 9.2630 9.4469 9.4469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1179 ( 7524 PWs) bands (ev): -8.2726 -8.2726 -8.2118 -8.2118 -8.0653 -8.0653 -8.0041 -8.0041 -3.4569 -3.4569 -3.3848 -3.3848 -3.2910 -3.2910 -3.1826 -3.1826 -1.9820 -1.9820 -1.8126 -1.8126 -1.7519 -1.7519 -1.5230 -1.5230 -1.4947 -1.4947 -1.4548 -1.4548 -0.7704 -0.7704 -0.4172 -0.4172 1.0362 1.0362 1.5529 1.5529 1.8178 1.8178 2.0474 2.0474 2.2443 2.2443 2.5704 2.5704 2.9146 2.9146 3.0515 3.0515 3.2893 3.2893 3.5292 3.5292 6.1657 6.1657 6.6300 6.6300 8.7706 8.7706 9.1904 9.1904 9.4957 9.4957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 7520 PWs) bands (ev): -8.1333 -8.1333 -8.1267 -8.1267 -8.0704 -8.0704 -8.0702 -8.0702 -3.4211 -3.4211 -3.4148 -3.4148 -3.2142 -3.2142 -3.1512 -3.1512 -1.9763 -1.9763 -1.8254 -1.8254 -1.6147 -1.6147 -1.5807 -1.5807 -1.4063 -1.4063 -1.3988 -1.3988 -0.9253 -0.9253 -0.8431 -0.8431 1.1992 1.1992 1.2363 1.2363 1.8303 1.8303 1.8533 1.8533 2.2661 2.2661 2.3400 2.3400 2.9822 2.9822 2.9941 2.9941 3.2327 3.2327 3.3657 3.3657 6.2242 6.2242 6.4539 6.4539 9.0578 9.0578 9.0945 9.0945 9.4428 9.4430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1179 ( 7544 PWs) bands (ev): -8.1333 -8.1333 -8.1267 -8.1267 -8.0704 -8.0704 -8.0702 -8.0702 -3.4211 -3.4211 -3.4141 -3.4141 -3.2152 -3.2152 -3.1514 -3.1514 -1.9745 -1.9745 -1.8254 -1.8254 -1.6203 -1.6203 -1.5842 -1.5842 -1.4089 -1.4089 -1.4041 -1.4041 -0.9076 -0.9076 -0.8206 -0.8206 1.1228 1.1228 1.1435 1.1435 1.8692 1.8692 1.9245 1.9245 2.3260 2.3260 2.4311 2.4311 2.9030 2.9030 3.0496 3.0496 3.2438 3.2438 3.2627 3.2627 6.2261 6.2261 6.4516 6.4516 8.8158 8.8158 8.8808 8.8808 9.6332 9.6332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 7494 PWs) bands (ev): -8.1530 -8.1530 -8.0723 -8.0723 -8.0533 -8.0533 -7.9757 -7.9757 -3.3859 -3.3859 -3.3334 -3.3334 -3.2745 -3.2745 -3.1685 -3.1685 -1.9746 -1.9746 -1.7386 -1.7386 -1.7181 -1.7181 -1.5288 -1.5288 -1.4768 -1.4768 -1.4234 -1.4234 -0.8310 -0.8310 -0.4987 -0.4987 0.9874 0.9874 1.2355 1.2355 1.5625 1.5625 1.8522 1.8522 2.1536 2.1536 2.3218 2.3218 2.5095 2.5095 2.5948 2.5948 3.0283 3.0283 3.1774 3.1774 6.2120 6.2120 6.8102 6.8102 8.4265 8.4265 8.7693 8.7693 9.0621 9.0621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1179 ( 7509 PWs) bands (ev): -8.1409 -8.1409 -8.1083 -8.1083 -8.0183 -8.0183 -7.9869 -7.9869 -3.3853 -3.3853 -3.3317 -3.3317 -3.2775 -3.2775 -3.1680 -3.1680 -1.9727 -1.9727 -1.7411 -1.7411 -1.7179 -1.7179 -1.5273 -1.5273 -1.4745 -1.4745 -1.4237 -1.4237 -0.8237 -0.8237 -0.5212 -0.5212 1.0714 1.0714 1.2201 1.2201 1.5349 1.5349 1.8232 1.8232 2.0169 2.0169 2.3259 2.3259 2.6189 2.6189 2.7376 2.7376 2.9617 2.9617 3.1177 3.1177 6.3281 6.3281 6.6817 6.6817 8.5751 8.5751 8.7907 8.7907 9.0169 9.0169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 7480 PWs) bands (ev): -8.0389 -8.0389 -8.0319 -8.0319 -8.0149 -8.0149 -8.0147 -8.0147 -3.3458 -3.3458 -3.3201 -3.3201 -3.2467 -3.2467 -3.1503 -3.1503 -1.9534 -1.9534 -1.6965 -1.6965 -1.6548 -1.6548 -1.6170 -1.6170 -1.4438 -1.4438 -1.4009 -1.4009 -0.8965 -0.8965 -0.7032 -0.7032 1.0493 1.0493 1.0764 1.0764 1.6654 1.6654 1.7347 1.7347 2.0561 2.0561 2.1138 2.1138 2.5622 2.5622 2.5743 2.5743 2.7892 2.7892 2.8183 2.8183 6.4088 6.4088 6.5480 6.5480 8.2302 8.2302 8.2908 8.2908 9.2901 9.2902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1179 ( 7488 PWs) bands (ev): -8.0389 -8.0389 -8.0319 -8.0319 -8.0149 -8.0149 -8.0147 -8.0147 -3.3458 -3.3458 -3.3182 -3.3182 -3.2488 -3.2488 -3.1504 -3.1504 -1.9504 -1.9504 -1.6953 -1.6953 -1.6585 -1.6585 -1.6196 -1.6196 -1.4440 -1.4440 -1.4040 -1.4040 -0.8939 -0.8939 -0.6987 -0.6987 1.1145 1.1145 1.1227 1.1227 1.5456 1.5456 1.6055 1.6055 2.0673 2.0673 2.1805 2.1805 2.5347 2.5347 2.6493 2.6493 2.7933 2.7933 2.8449 2.8449 6.3796 6.3796 6.5182 6.5182 8.4140 8.4140 8.4210 8.4210 9.0701 9.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7512 PWs) bands (ev): -7.9882 -7.9882 -7.9882 -7.9882 -7.9847 -7.9847 -7.9847 -7.9847 -3.2848 -3.2848 -3.2848 -3.2848 -3.2023 -3.2023 -3.2023 -3.2023 -1.7875 -1.7875 -1.7875 -1.7875 -1.6570 -1.6570 -1.6570 -1.6570 -1.4388 -1.4388 -1.4388 -1.4388 -0.8180 -0.8180 -0.8180 -0.8180 0.9868 0.9868 0.9868 0.9868 1.8108 1.8108 1.8108 1.8108 1.9257 1.9257 1.9257 1.9257 2.3374 2.3374 2.3374 2.3374 2.6251 2.6251 2.6251 2.6251 6.4003 6.4003 6.4003 6.4003 7.8529 7.8529 7.8529 7.8529 9.5473 9.5473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1179 ( 7484 PWs) bands (ev): -7.9882 -7.9882 -7.9882 -7.9882 -7.9847 -7.9847 -7.9847 -7.9847 -3.2842 -3.2842 -3.2842 -3.2842 -3.2030 -3.2030 -3.2030 -3.2030 -1.7827 -1.7827 -1.7827 -1.7827 -1.6614 -1.6614 -1.6614 -1.6614 -1.4405 -1.4405 -1.4405 -1.4405 -0.8188 -0.8188 -0.8188 -0.8188 0.9971 0.9971 0.9971 0.9971 1.8320 1.8320 1.8320 1.8320 1.9026 1.9026 1.9026 1.9026 2.3937 2.3937 2.3937 2.3937 2.5445 2.5445 2.5445 2.5445 6.4415 6.4415 6.4415 6.4415 8.1420 8.1420 8.1420 8.1420 8.9445 8.9445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7150 ev ! total energy = -333.01142578 Ry Harris-Foulkes estimate = -333.01142578 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.67002279 Ry hartree contribution = 72.65594168 Ry xc contribution = -127.12670171 Ry ewald contribution = -192.87064297 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HgI2.save init_run : 1.74s CPU 1.87s WALL ( 1 calls) electrons : 53.96s CPU 54.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.28s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 45.83s CPU 46.45s WALL ( 10 calls) sum_band : 6.82s CPU 6.92s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.20s CPU 1.24s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 420 calls) cegterg : 44.56s CPU 45.06s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.31s WALL ( 200 calls) addusdens : 0.88s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 26.94s CPU 27.46s WALL ( 916 calls) s_psi : 1.54s CPU 1.48s WALL ( 916 calls) g_psi : 0.06s CPU 0.04s WALL ( 696 calls) cdiaghg : 13.46s CPU 13.42s WALL ( 876 calls) cegterg:over : 1.59s CPU 1.61s WALL ( 696 calls) cegterg:upda : 0.93s CPU 1.00s WALL ( 696 calls) cegterg:last : 0.46s CPU 0.43s WALL ( 223 calls) cdiaghg:chol : 0.53s CPU 0.52s WALL ( 876 calls) cdiaghg:inve : 0.33s CPU 0.29s WALL ( 876 calls) cdiaghg:para : 0.74s CPU 0.81s WALL ( 1752 calls) Called by h_psi: h_psi:vloc : 23.50s CPU 23.99s WALL ( 916 calls) h_psi:vnl : 3.40s CPU 3.42s WALL ( 916 calls) add_vuspsi : 1.74s CPU 1.79s WALL ( 916 calls) General routines calbec : 2.11s CPU 2.12s WALL ( 1116 calls) fft : 0.28s CPU 0.27s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 25.83s CPU 26.57s WALL ( 179084 calls) interpolate : 0.11s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 18.52s CPU 19.06s WALL ( 179468 calls) PWSCF : 1m 0.58s CPU 1m 2.55s WALL This run was terminated on: 23:21: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=