Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:24 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 85 41 11 3289 1089 165 Max 86 42 12 3295 1109 169 Sum 6181 2969 853 237109 78907 12045 bravais-lattice index = 14 lattice parameter (alat) = 13.7808 a.u. unit-cell volume = 1654.6945 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 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)= 13.780776 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.587589 celldm(5)= -0.587589 celldm(6)= 0.175179 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.175179 0.984537 0.000000 ) a(3) = ( -0.587589 -0.492268 0.642192 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.177930 0.778583 ) b(2) = ( 0.000000 1.015706 0.778583 ) b(3) = ( 0.000000 0.000000 1.557167 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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) Br 7.00 79.90400 Br( 1.00) 4 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 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3114333), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6228666), wk = 0.0250000 k( 4) = ( 0.0000000 0.2539266 0.1946458), wk = 0.0250000 k( 5) = ( 0.0000000 0.2539266 0.5060791), wk = 0.0250000 k( 6) = ( 0.0000000 0.2539266 0.8175125), wk = 0.0250000 k( 7) = ( 0.0000000 0.2539266 -0.4282208), wk = 0.0250000 k( 8) = ( 0.0000000 0.2539266 -0.1167875), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5078531 -0.3892917), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5078531 -0.0778583), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5078531 0.2335750), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0444825 0.1946458), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0444825 0.5060791), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0444825 0.8175125), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0444825 -0.4282208), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0444825 -0.1167875), wk = 0.0250000 k( 17) = ( 0.2500000 0.2094440 0.3892917), wk = 0.0250000 k( 18) = ( 0.2500000 0.2094440 0.7007250), wk = 0.0250000 k( 19) = ( 0.2500000 0.2094440 1.0121583), wk = 0.0250000 k( 20) = ( 0.2500000 0.2094440 -0.2335750), wk = 0.0250000 k( 21) = ( 0.2500000 0.2094440 0.0778583), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5523357 -0.1946458), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5523357 0.1167875), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5523357 0.4282208), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5523357 -0.8175125), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5523357 -0.5060791), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2984091 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2984091 0.3114333), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2984091 0.6228666), wk = 0.0500000 k( 30) = ( -0.5000000 0.0889651 -0.3892917), wk = 0.0125000 k( 31) = ( -0.5000000 0.0889651 -0.0778583), wk = 0.0250000 k( 32) = ( -0.5000000 0.0889651 0.2335750), wk = 0.0250000 k( 33) = ( -0.5000000 0.3428916 -0.1946458), wk = 0.0250000 k( 34) = ( -0.5000000 0.3428916 0.1167875), wk = 0.0250000 k( 35) = ( -0.5000000 0.3428916 0.4282208), wk = 0.0250000 k( 36) = ( -0.5000000 0.3428916 -0.8175125), wk = 0.0250000 k( 37) = ( -0.5000000 0.3428916 -0.5060791), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4188880 -0.7785833), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4188880 -0.4671500), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4188880 -0.1557167), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 237109 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 78907 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 286, 46) NL pseudopotentials 0.21 Mb ( 143, 96) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3295) G-vector shells 0.01 Mb ( 1562) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 286, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 37.99979, renormalised to 38.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.7 secs total energy = -258.97018497 Ry Harris-Foulkes estimate = -259.16534694 Ry estimated scf accuracy < 0.24335244 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.6 secs total energy = -259.01764689 Ry Harris-Foulkes estimate = -259.16678370 Ry estimated scf accuracy < 0.29886534 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -259.08704293 Ry Harris-Foulkes estimate = -259.08882367 Ry estimated scf accuracy < 0.00402647 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 4.0 total cpu time spent up to now is 40.6 secs total energy = -259.08898932 Ry Harris-Foulkes estimate = -259.08922716 Ry estimated scf accuracy < 0.00050948 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.1 total cpu time spent up to now is 47.4 secs total energy = -259.08908943 Ry Harris-Foulkes estimate = -259.08909465 Ry estimated scf accuracy < 0.00001928 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 4.6 total cpu time spent up to now is 57.8 secs total energy = -259.08910777 Ry Harris-Foulkes estimate = -259.08910942 Ry estimated scf accuracy < 0.00000412 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 63.8 secs total energy = -259.08910806 Ry Harris-Foulkes estimate = -259.08910830 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 72.5 secs total energy = -259.08910833 Ry Harris-Foulkes estimate = -259.08910834 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 2.2 total cpu time spent up to now is 79.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -14.1879 -14.1879 -13.9665 -13.9665 -8.2285 -8.2285 -7.7074 -7.7074 -7.4759 -7.4759 -7.3575 -7.3575 -6.1049 -6.1049 -6.0110 -6.0110 -5.5719 -5.5719 -5.5710 -5.5710 -5.3799 -5.3799 -5.2910 -5.2910 -4.1843 -4.1843 -3.1735 -3.1735 -2.5843 -2.5843 -1.8567 -1.8567 -1.7647 -1.7647 -1.5342 -1.5342 -1.4335 -1.4335 2.2281 2.2281 2.8252 2.8252 3.5677 3.5677 4.3328 4.3328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3114 ( 9890 PWs) bands (ev): -14.1841 -14.1841 -13.9698 -13.9698 -8.2283 -8.2283 -7.7087 -7.7087 -7.4764 -7.4764 -7.3569 -7.3569 -6.1043 -6.1043 -6.0118 -6.0118 -5.5769 -5.5769 -5.5695 -5.5695 -5.3803 -5.3803 -5.2874 -5.2874 -4.1908 -4.1908 -3.1824 -3.1824 -2.5506 -2.5506 -1.9040 -1.9040 -1.7365 -1.7365 -1.5716 -1.5716 -1.3885 -1.3885 2.2284 2.2284 2.6434 2.6434 3.2789 3.2789 4.6483 4.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6229 ( 9882 PWs) bands (ev): -14.1779 -14.1779 -13.9753 -13.9753 -8.2281 -8.2281 -7.7109 -7.7109 -7.4771 -7.4771 -7.3555 -7.3555 -6.1026 -6.1026 -6.0134 -6.0134 -5.5816 -5.5816 -5.5691 -5.5691 -5.3800 -5.3800 -5.2819 -5.2819 -4.1844 -4.1844 -3.1821 -3.1821 -2.4769 -2.4769 -2.0793 -2.0793 -1.7338 -1.7338 -1.6250 -1.6250 -1.3084 -1.3084 2.1933 2.1933 2.6426 2.6426 3.2592 3.2592 4.6083 4.6083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539 0.1946 ( 9886 PWs) bands (ev): -14.1743 -14.1743 -13.9811 -13.9811 -8.2041 -8.2041 -7.7135 -7.7135 -7.4766 -7.4766 -7.3568 -7.3568 -6.0897 -6.0897 -6.0120 -6.0120 -5.6389 -5.6389 -5.5712 -5.5712 -5.3806 -5.3806 -5.2867 -5.2867 -4.1418 -4.1418 -3.5352 -3.5352 -2.0899 -2.0899 -1.8319 -1.8319 -1.7320 -1.7320 -1.5633 -1.5633 -1.4105 -1.4105 1.7266 1.7266 2.6942 2.6942 3.4172 3.4172 4.6944 4.6944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539 0.5061 ( 9893 PWs) bands (ev): -14.1692 -14.1692 -13.9856 -13.9856 -8.2038 -8.2038 -7.7152 -7.7152 -7.4771 -7.4771 -7.3559 -7.3559 -6.0888 -6.0888 -6.0130 -6.0130 -5.6437 -5.6437 -5.5698 -5.5698 -5.3807 -5.3807 -5.2827 -5.2827 -4.1447 -4.1447 -3.5241 -3.5241 -2.0927 -2.0927 -1.9006 -1.9006 -1.7218 -1.7218 -1.5831 -1.5831 -1.3569 -1.3569 1.7143 1.7143 2.6198 2.6198 3.3057 3.3057 4.5839 4.5839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539 0.8175 ( 9886 PWs) bands (ev): -14.1669 -14.1669 -13.9876 -13.9876 -8.2037 -8.2037 -7.7160 -7.7160 -7.4773 -7.4773 -7.3554 -7.3554 -6.0882 -6.0882 -6.0134 -6.0134 -5.6459 -5.6459 -5.5687 -5.5687 -5.3805 -5.3805 -5.2808 -5.2808 -4.1381 -4.1381 -3.5139 -3.5139 -2.1183 -2.1183 -1.9488 -1.9488 -1.7308 -1.7308 -1.5906 -1.5906 -1.3221 -1.3221 1.6990 1.6990 2.6775 2.6775 3.3307 3.3307 4.6380 4.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539-0.4282 ( 9893 PWs) bands (ev): -14.1705 -14.1705 -13.9845 -13.9845 -8.2039 -8.2039 -7.7148 -7.7148 -7.4770 -7.4770 -7.3562 -7.3562 -6.0891 -6.0891 -6.0127 -6.0127 -5.6424 -5.6424 -5.5703 -5.5703 -5.3808 -5.3808 -5.2837 -5.2837 -4.1461 -4.1461 -3.5283 -3.5283 -2.0882 -2.0882 -1.8755 -1.8755 -1.7187 -1.7187 -1.5776 -1.5776 -1.3754 -1.3754 1.7195 1.7195 2.6063 2.6063 3.3171 3.3171 4.5798 4.5798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539-0.1168 ( 9887 PWs) bands (ev): -14.1751 -14.1751 -13.9804 -13.9804 -8.2041 -8.2041 -7.7132 -7.7132 -7.4765 -7.4765 -7.3569 -7.3569 -6.0897 -6.0897 -6.0118 -6.0118 -5.6381 -5.6381 -5.5713 -5.5713 -5.3805 -5.3805 -5.2874 -5.2874 -4.1393 -4.1393 -3.5357 -3.5357 -2.0918 -2.0918 -1.8282 -1.8282 -1.7409 -1.7409 -1.5619 -1.5619 -1.4131 -1.4131 1.7272 1.7272 2.7483 2.7483 3.4514 3.4514 4.7367 4.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5079-0.3893 ( 9874 PWs) bands (ev): -14.1582 -14.1582 -13.9981 -13.9981 -8.1784 -8.1784 -7.7205 -7.7205 -7.4773 -7.4773 -7.3560 -7.3560 -6.0692 -6.0692 -6.0133 -6.0133 -5.7115 -5.7115 -5.5707 -5.5707 -5.3812 -5.3812 -5.2827 -5.2827 -4.0692 -4.0692 -3.7682 -3.7682 -1.9658 -1.9658 -1.7504 -1.7504 -1.6045 -1.6045 -1.4563 -1.4563 -1.4102 -1.4102 1.2479 1.2479 2.6040 2.6040 3.4053 3.4053 4.4570 4.4570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5079-0.0779 ( 9868 PWs) bands (ev): -14.1584 -14.1584 -13.9979 -13.9979 -8.1784 -8.1784 -7.7204 -7.7204 -7.4772 -7.4772 -7.3559 -7.3559 -6.0693 -6.0693 -6.0130 -6.0130 -5.7118 -5.7118 -5.5701 -5.5701 -5.3809 -5.3809 -5.2826 -5.2826 -4.0608 -4.0608 -3.7643 -3.7643 -2.0058 -2.0058 -1.7796 -1.7796 -1.5930 -1.5930 -1.4772 -1.4772 -1.3730 -1.3730 1.2369 1.2369 2.7349 2.7349 3.4030 3.4030 4.6444 4.6444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5079 0.2336 ( 9877 PWs) bands (ev): -14.1583 -14.1583 -13.9980 -13.9980 -8.1784 -8.1784 -7.7205 -7.7205 -7.4773 -7.4773 -7.3560 -7.3560 -6.0692 -6.0692 -6.0132 -6.0132 -5.7116 -5.7116 -5.5705 -5.5705 -5.3811 -5.3811 -5.2827 -5.2827 -4.0660 -4.0660 -3.7667 -3.7667 -1.9806 -1.9806 -1.7634 -1.7634 -1.5994 -1.5994 -1.4676 -1.4676 -1.3920 -1.3920 1.2436 1.2436 2.6519 2.6519 3.4054 3.4054 4.5230 4.5230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0445 0.1946 ( 9886 PWs) bands (ev): -14.1743 -14.1743 -13.9811 -13.9811 -8.2041 -8.2041 -7.7135 -7.7135 -7.4766 -7.4766 -7.3568 -7.3568 -6.0897 -6.0897 -6.0120 -6.0120 -5.6389 -5.6389 -5.5712 -5.5712 -5.3806 -5.3806 -5.2867 -5.2867 -4.1418 -4.1418 -3.5352 -3.5352 -2.0899 -2.0899 -1.8319 -1.8319 -1.7320 -1.7320 -1.5633 -1.5633 -1.4105 -1.4105 1.7266 1.7266 2.6942 2.6942 3.4172 3.4172 4.6944 4.6944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0445 0.5061 ( 9893 PWs) bands (ev): -14.1692 -14.1692 -13.9856 -13.9856 -8.2038 -8.2038 -7.7152 -7.7152 -7.4771 -7.4771 -7.3559 -7.3559 -6.0888 -6.0888 -6.0130 -6.0130 -5.6437 -5.6437 -5.5698 -5.5698 -5.3807 -5.3807 -5.2827 -5.2827 -4.1447 -4.1447 -3.5241 -3.5241 -2.0927 -2.0927 -1.9006 -1.9006 -1.7218 -1.7218 -1.5831 -1.5831 -1.3569 -1.3569 1.7143 1.7143 2.6198 2.6198 3.3057 3.3057 4.5839 4.5839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0445 0.8175 ( 9886 PWs) bands (ev): -14.1669 -14.1669 -13.9876 -13.9876 -8.2037 -8.2037 -7.7160 -7.7160 -7.4773 -7.4773 -7.3554 -7.3554 -6.0882 -6.0882 -6.0134 -6.0134 -5.6459 -5.6459 -5.5687 -5.5687 -5.3805 -5.3805 -5.2808 -5.2808 -4.1381 -4.1381 -3.5139 -3.5139 -2.1183 -2.1183 -1.9488 -1.9488 -1.7308 -1.7308 -1.5906 -1.5906 -1.3221 -1.3221 1.6990 1.6990 2.6775 2.6775 3.3307 3.3307 4.6380 4.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0445-0.4282 ( 9893 PWs) bands (ev): -14.1705 -14.1705 -13.9845 -13.9845 -8.2039 -8.2039 -7.7148 -7.7148 -7.4770 -7.4770 -7.3562 -7.3562 -6.0891 -6.0891 -6.0127 -6.0127 -5.6424 -5.6424 -5.5703 -5.5703 -5.3808 -5.3808 -5.2837 -5.2837 -4.1461 -4.1461 -3.5283 -3.5283 -2.0882 -2.0882 -1.8755 -1.8755 -1.7187 -1.7187 -1.5776 -1.5776 -1.3754 -1.3754 1.7195 1.7195 2.6063 2.6063 3.3171 3.3171 4.5798 4.5798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0445-0.1168 ( 9887 PWs) bands (ev): -14.1751 -14.1751 -13.9804 -13.9804 -8.2041 -8.2041 -7.7132 -7.7132 -7.4765 -7.4765 -7.3569 -7.3569 -6.0897 -6.0897 -6.0118 -6.0118 -5.6381 -5.6381 -5.5713 -5.5713 -5.3805 -5.3805 -5.2874 -5.2874 -4.1393 -4.1393 -3.5357 -3.5357 -2.0918 -2.0918 -1.8282 -1.8282 -1.7409 -1.7409 -1.5619 -1.5619 -1.4131 -1.4131 1.7272 1.7272 2.7483 2.7483 3.4514 3.4514 4.7367 4.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2094 0.3893 ( 9884 PWs) bands (ev): -14.1584 -14.1584 -13.9979 -13.9979 -8.1784 -8.1784 -7.7204 -7.7204 -7.4772 -7.4772 -7.3559 -7.3559 -6.0693 -6.0693 -6.0130 -6.0130 -5.7118 -5.7118 -5.5701 -5.5701 -5.3809 -5.3809 -5.2826 -5.2826 -4.0599 -4.0599 -3.7639 -3.7639 -2.0102 -2.0102 -1.7819 -1.7819 -1.5921 -1.5921 -1.4784 -1.4784 -1.3704 -1.3704 1.2358 1.2358 2.7498 2.7498 3.4022 3.4022 4.6678 4.6678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2094 0.7007 ( 9895 PWs) bands (ev): -14.1580 -14.1580 -13.9978 -13.9978 -8.1784 -8.1784 -7.7206 -7.7206 -7.4771 -7.4771 -7.3554 -7.3554 -6.0697 -6.0697 -6.0125 -6.0125 -5.7120 -5.7120 -5.5681 -5.5681 -5.3802 -5.3802 -5.2828 -5.2828 -4.0360 -4.0360 -3.7553 -3.7553 -2.0509 -2.0509 -1.8911 -1.8911 -1.5326 -1.5326 -1.5094 -1.5094 -1.3540 -1.3540 1.2486 1.2486 2.7325 2.7325 3.3220 3.3220 4.7148 4.7148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2094 1.0122 ( 9883 PWs) bands (ev): -14.1581 -14.1581 -13.9979 -13.9979 -8.1784 -8.1784 -7.7205 -7.7205 -7.4771 -7.4771 -7.3556 -7.3556 -6.0695 -6.0695 -6.0127 -6.0127 -5.7118 -5.7118 -5.5690 -5.5690 -5.3805 -5.3805 -5.2828 -5.2828 -4.0473 -4.0473 -3.7595 -3.7595 -2.0278 -2.0278 -1.8475 -1.8475 -1.5551 -1.5551 -1.4931 -1.4931 -1.3645 -1.3645 1.2467 1.2467 2.7192 2.7192 3.3279 3.3279 4.6665 4.6665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2094-0.2336 ( 9864 PWs) bands (ev): -14.1589 -14.1589 -13.9978 -13.9978 -8.1784 -8.1784 -7.7203 -7.7203 -7.4772 -7.4772 -7.3560 -7.3560 -6.0690 -6.0690 -6.0130 -6.0130 -5.7119 -5.7119 -5.5706 -5.5706 -5.3811 -5.3811 -5.2823 -5.2823 -4.0661 -4.0661 -3.7653 -3.7653 -2.0119 -2.0119 -1.7320 -1.7320 -1.6374 -1.6374 -1.4711 -1.4711 -1.3570 -1.3570 1.2155 1.2155 2.8646 2.8646 3.5587 3.5587 4.7901 4.7901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2094 0.0779 ( 9860 PWs) bands (ev): -14.1592 -14.1592 -13.9977 -13.9977 -8.1784 -8.1784 -7.7203 -7.7203 -7.4772 -7.4772 -7.3561 -7.3561 -6.0689 -6.0689 -6.0130 -6.0130 -5.7121 -5.7121 -5.5707 -5.5707 -5.3812 -5.3812 -5.2822 -5.2822 -4.0667 -4.0667 -3.7646 -3.7646 -2.0241 -2.0241 -1.7110 -1.7110 -1.6647 -1.6647 -1.4693 -1.4693 -1.3416 -1.3416 1.1988 1.1988 2.9878 2.9878 3.7370 3.7370 4.9288 4.9288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5523-0.1946 ( 9883 PWs) bands (ev): -14.1681 -14.1681 -13.9866 -13.9866 -8.2038 -8.2038 -7.7156 -7.7156 -7.4772 -7.4772 -7.3557 -7.3557 -6.0885 -6.0885 -6.0132 -6.0132 -5.6447 -5.6447 -5.5693 -5.5693 -5.3806 -5.3806 -5.2818 -5.2818 -4.1422 -4.1422 -3.5197 -3.5197 -2.1011 -2.1011 -1.9240 -1.9240 -1.7258 -1.7258 -1.5871 -1.5871 -1.3403 -1.3403 1.7081 1.7081 2.6431 2.6431 3.3087 3.3087 4.6033 4.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5523 0.1168 ( 9887 PWs) bands (ev): -14.1688 -14.1688 -13.9858 -13.9858 -8.2038 -8.2038 -7.7153 -7.7153 -7.4771 -7.4771 -7.3557 -7.3557 -6.0887 -6.0887 -6.0130 -6.0130 -5.6440 -5.6440 -5.5691 -5.5691 -5.3804 -5.3804 -5.2825 -5.2825 -4.1364 -4.1364 -3.5179 -3.5179 -2.1046 -2.1046 -1.9281 -1.9281 -1.7474 -1.7474 -1.5797 -1.5797 -1.3440 -1.3440 1.7154 1.7154 2.6630 2.6630 3.2876 3.2876 4.6439 4.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5523 0.4282 ( 9866 PWs) bands (ev): -14.1648 -14.1648 -13.9901 -13.9901 -8.2036 -8.2036 -7.7167 -7.7167 -7.4777 -7.4777 -7.3555 -7.3555 -6.0878 -6.0878 -6.0139 -6.0139 -5.6482 -5.6482 -5.5701 -5.5701 -5.3816 -5.3816 -5.2784 -5.2784 -4.1624 -4.1624 -3.5223 -3.5223 -2.0944 -2.0944 -1.9087 -1.9087 -1.6804 -1.6804 -1.6096 -1.6096 -1.3123 -1.3123 1.6670 1.6670 2.6932 2.6932 3.4443 3.4443 4.5777 4.5777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5523-0.8175 ( 9833 PWs) bands (ev): -14.1617 -14.1617 -13.9935 -13.9935 -8.2035 -8.2035 -7.7177 -7.7177 -7.4781 -7.4781 -7.3552 -7.3552 -6.0867 -6.0867 -6.0146 -6.0146 -5.6516 -5.6516 -5.5699 -5.5699 -5.3819 -5.3819 -5.2751 -5.2751 -4.1705 -4.1705 -3.5166 -3.5166 -2.1130 -2.1130 -1.9083 -1.9083 -1.7410 -1.7410 -1.5710 -1.5710 -1.2694 -1.2694 1.6119 1.6119 2.9484 2.9484 3.6634 3.6634 4.8415 4.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5523-0.5061 ( 9864 PWs) bands (ev): -14.1637 -14.1637 -13.9913 -13.9913 -8.2036 -8.2036 -7.7170 -7.7170 -7.4779 -7.4779 -7.3554 -7.3554 -6.0874 -6.0874 -6.0141 -6.0141 -5.6494 -5.6494 -5.5701 -5.5701 -5.3817 -5.3817 -5.2773 -5.2773 -4.1666 -4.1666 -3.5212 -3.5212 -2.0970 -2.0970 -1.9061 -1.9061 -1.7001 -1.7001 -1.5958 -1.5958 -1.2983 -1.2983 1.6494 1.6494 2.7602 2.7602 3.5097 3.5097 4.6333 4.6333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2984 0.0000 ( 9902 PWs) bands (ev): -14.1824 -14.1824 -13.9713 -13.9713 -8.2283 -8.2283 -7.7094 -7.7094 -7.4766 -7.4766 -7.3565 -7.3565 -6.1039 -6.1039 -6.0122 -6.0122 -5.5783 -5.5783 -5.5694 -5.5694 -5.3803 -5.3803 -5.2859 -5.2859 -4.1912 -4.1912 -3.1840 -3.1840 -2.5337 -2.5337 -1.9381 -1.9381 -1.7319 -1.7319 -1.5890 -1.5890 -1.3660 -1.3660 2.2234 2.2234 2.6219 2.6219 3.2312 3.2312 4.6381 4.6381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2984 0.3114 ( 9890 PWs) bands (ev): -14.1787 -14.1787 -13.9749 -13.9749 -8.2281 -8.2281 -7.7106 -7.7106 -7.4772 -7.4772 -7.3562 -7.3562 -6.1033 -6.1033 -6.0129 -6.0129 -5.5827 -5.5827 -5.5692 -5.5692 -5.3812 -5.3812 -5.2822 -5.2822 -4.2058 -4.2058 -3.1985 -3.1985 -2.5031 -2.5031 -1.9522 -1.9522 -1.6707 -1.6707 -1.6263 -1.6263 -1.3390 -1.3390 2.2063 2.2063 2.4869 2.4869 3.3050 3.3050 4.5297 4.5297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2984 0.6229 ( 9870 PWs) bands (ev): -14.1729 -14.1729 -13.9806 -13.9806 -8.2279 -8.2279 -7.7127 -7.7127 -7.4779 -7.4779 -7.3553 -7.3553 -6.1015 -6.1015 -6.0143 -6.0143 -5.5882 -5.5882 -5.5692 -5.5692 -5.3816 -5.3816 -5.2764 -5.2764 -4.2135 -4.2135 -3.2062 -3.2062 -2.4359 -2.4359 -2.0634 -2.0634 -1.7018 -1.7018 -1.6152 -1.6152 -1.2754 -1.2754 2.1376 2.1376 2.6490 2.6490 3.4042 3.4042 4.5950 4.5950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890-0.3893 ( 9874 PWs) bands (ev): -14.1582 -14.1582 -13.9981 -13.9981 -8.1784 -8.1784 -7.7205 -7.7205 -7.4773 -7.4773 -7.3560 -7.3560 -6.0692 -6.0692 -6.0133 -6.0133 -5.7115 -5.7115 -5.5707 -5.5707 -5.3812 -5.3812 -5.2827 -5.2827 -4.0692 -4.0692 -3.7682 -3.7682 -1.9658 -1.9658 -1.7504 -1.7504 -1.6045 -1.6045 -1.4563 -1.4563 -1.4102 -1.4102 1.2479 1.2479 2.6040 2.6040 3.4053 3.4053 4.4570 4.4570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890-0.0779 ( 9868 PWs) bands (ev): -14.1584 -14.1584 -13.9979 -13.9979 -8.1784 -8.1784 -7.7204 -7.7204 -7.4772 -7.4772 -7.3559 -7.3559 -6.0693 -6.0693 -6.0130 -6.0130 -5.7118 -5.7118 -5.5701 -5.5701 -5.3809 -5.3809 -5.2826 -5.2826 -4.0608 -4.0608 -3.7643 -3.7643 -2.0058 -2.0058 -1.7796 -1.7796 -1.5930 -1.5930 -1.4772 -1.4772 -1.3730 -1.3730 1.2369 1.2369 2.7349 2.7349 3.4030 3.4030 4.6444 4.6444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890 0.2336 ( 9877 PWs) bands (ev): -14.1583 -14.1583 -13.9980 -13.9980 -8.1784 -8.1784 -7.7205 -7.7205 -7.4773 -7.4773 -7.3560 -7.3560 -6.0692 -6.0692 -6.0132 -6.0132 -5.7116 -5.7116 -5.5705 -5.5705 -5.3811 -5.3811 -5.2827 -5.2827 -4.0660 -4.0660 -3.7667 -3.7667 -1.9806 -1.9806 -1.7634 -1.7634 -1.5994 -1.5994 -1.4676 -1.4676 -1.3920 -1.3920 1.2436 1.2436 2.6519 2.6519 3.4054 3.4054 4.5229 4.5230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3429-0.1946 ( 9883 PWs) bands (ev): -14.1681 -14.1681 -13.9866 -13.9866 -8.2038 -8.2038 -7.7156 -7.7156 -7.4772 -7.4772 -7.3557 -7.3557 -6.0885 -6.0885 -6.0132 -6.0132 -5.6447 -5.6447 -5.5693 -5.5693 -5.3806 -5.3806 -5.2818 -5.2818 -4.1422 -4.1422 -3.5197 -3.5197 -2.1011 -2.1011 -1.9240 -1.9240 -1.7258 -1.7258 -1.5871 -1.5871 -1.3403 -1.3403 1.7081 1.7081 2.6431 2.6431 3.3087 3.3087 4.6033 4.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3429 0.1168 ( 9887 PWs) bands (ev): -14.1688 -14.1688 -13.9858 -13.9858 -8.2038 -8.2038 -7.7153 -7.7153 -7.4771 -7.4771 -7.3557 -7.3557 -6.0887 -6.0887 -6.0130 -6.0130 -5.6440 -5.6440 -5.5691 -5.5691 -5.3804 -5.3804 -5.2825 -5.2825 -4.1364 -4.1364 -3.5179 -3.5179 -2.1046 -2.1046 -1.9281 -1.9281 -1.7474 -1.7474 -1.5797 -1.5797 -1.3440 -1.3440 1.7154 1.7154 2.6630 2.6630 3.2876 3.2876 4.6439 4.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3429 0.4282 ( 9866 PWs) bands (ev): -14.1648 -14.1648 -13.9901 -13.9901 -8.2036 -8.2036 -7.7167 -7.7167 -7.4777 -7.4777 -7.3555 -7.3555 -6.0878 -6.0878 -6.0139 -6.0139 -5.6482 -5.6482 -5.5701 -5.5701 -5.3816 -5.3816 -5.2784 -5.2784 -4.1624 -4.1624 -3.5223 -3.5223 -2.0944 -2.0944 -1.9087 -1.9087 -1.6804 -1.6804 -1.6096 -1.6096 -1.3123 -1.3123 1.6670 1.6670 2.6932 2.6932 3.4443 3.4443 4.5777 4.5777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3429-0.8175 ( 9833 PWs) bands (ev): -14.1617 -14.1617 -13.9935 -13.9935 -8.2035 -8.2035 -7.7177 -7.7177 -7.4781 -7.4781 -7.3552 -7.3552 -6.0867 -6.0867 -6.0146 -6.0146 -5.6516 -5.6516 -5.5699 -5.5699 -5.3819 -5.3819 -5.2751 -5.2751 -4.1705 -4.1705 -3.5166 -3.5166 -2.1130 -2.1130 -1.9083 -1.9083 -1.7410 -1.7410 -1.5710 -1.5710 -1.2694 -1.2694 1.6119 1.6119 2.9484 2.9484 3.6634 3.6634 4.8415 4.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3429-0.5061 ( 9864 PWs) bands (ev): -14.1637 -14.1637 -13.9913 -13.9913 -8.2036 -8.2036 -7.7170 -7.7170 -7.4779 -7.4779 -7.3554 -7.3554 -6.0874 -6.0874 -6.0141 -6.0141 -5.6494 -5.6494 -5.5701 -5.5701 -5.3817 -5.3817 -5.2773 -5.2773 -4.1666 -4.1666 -3.5212 -3.5212 -2.0970 -2.0970 -1.9061 -1.9061 -1.7001 -1.7001 -1.5958 -1.5958 -1.2983 -1.2983 1.6494 1.6494 2.7602 2.7602 3.5097 3.5097 4.6333 4.6333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4189-0.7786 ( 9872 PWs) bands (ev): -14.1768 -14.1768 -13.9762 -13.9762 -8.2280 -8.2280 -7.7113 -7.7113 -7.4771 -7.4771 -7.3553 -7.3553 -6.1022 -6.1022 -6.0137 -6.0137 -5.5824 -5.5824 -5.5689 -5.5689 -5.3799 -5.3799 -5.2810 -5.2810 -4.1811 -4.1811 -3.1804 -3.1804 -2.4576 -2.4576 -2.1267 -2.1267 -1.7361 -1.7361 -1.6310 -1.6310 -1.2961 -1.2961 2.1826 2.1826 2.6492 2.6492 3.3111 3.3111 4.6019 4.6019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4189-0.4671 ( 9882 PWs) bands (ev): -14.1734 -14.1734 -13.9799 -13.9799 -8.2280 -8.2280 -7.7125 -7.7125 -7.4778 -7.4778 -7.3552 -7.3552 -6.1016 -6.1016 -6.0142 -6.0142 -5.5872 -5.5872 -5.5691 -5.5691 -5.3812 -5.3812 -5.2771 -5.2771 -4.2047 -4.2047 -3.1999 -3.1999 -2.4321 -2.4321 -2.1058 -2.1058 -1.6823 -1.6823 -1.6398 -1.6398 -1.2758 -1.2758 2.1449 2.1449 2.6540 2.6540 3.3714 3.3714 4.5999 4.5999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4189-0.1557 ( 9842 PWs) bands (ev): -14.1679 -14.1679 -13.9859 -13.9859 -8.2279 -8.2279 -7.7144 -7.7144 -7.4786 -7.4786 -7.3548 -7.3548 -6.0997 -6.0997 -6.0155 -6.0155 -5.5935 -5.5935 -5.5695 -5.5695 -5.3823 -5.3823 -5.2710 -5.2710 -4.2274 -4.2274 -3.2145 -3.2145 -2.3719 -2.3719 -2.1171 -2.1171 -1.7975 -1.7975 -1.5525 -1.5525 -1.2260 -1.2260 2.0426 2.0426 2.9999 2.9999 3.7199 3.7199 4.8444 4.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1632 ev ! total energy = -259.08910833 Ry Harris-Foulkes estimate = -259.08910833 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.38508643 Ry hartree contribution = 88.88854837 Ry xc contribution = -81.07079534 Ry ewald contribution = -124.52177494 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HgBr.save init_run : 2.50s CPU 2.65s WALL ( 1 calls) electrons : 73.00s CPU 74.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.14s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 62.38s CPU 63.34s WALL ( 10 calls) sum_band : 9.73s CPU 9.87s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.14s WALL ( 10 calls) newd : 0.60s CPU 0.64s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 840 calls) cegterg : 60.98s CPU 61.68s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.91s WALL ( 400 calls) addusdens : 0.53s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 44.59s CPU 45.27s WALL ( 1607 calls) s_psi : 1.36s CPU 1.32s WALL ( 1607 calls) g_psi : 0.08s CPU 0.06s WALL ( 1167 calls) cdiaghg : 12.20s CPU 12.22s WALL ( 1527 calls) cegterg:over : 1.76s CPU 1.79s WALL ( 1167 calls) cegterg:upda : 1.21s CPU 1.25s WALL ( 1167 calls) cegterg:last : 0.44s CPU 0.46s WALL ( 413 calls) cdiaghg:chol : 0.48s CPU 0.56s WALL ( 1527 calls) cdiaghg:inve : 0.17s CPU 0.20s WALL ( 1527 calls) cdiaghg:para : 0.68s CPU 0.69s WALL ( 3054 calls) Called by h_psi: h_psi:vloc : 42.19s CPU 42.83s WALL ( 1607 calls) h_psi:vnl : 2.30s CPU 2.37s WALL ( 1607 calls) add_vuspsi : 0.99s CPU 1.08s WALL ( 1607 calls) General routines calbec : 1.66s CPU 1.64s WALL ( 2007 calls) fft : 0.40s CPU 0.38s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 46.26s CPU 47.02s WALL ( 254672 calls) interpolate : 0.14s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 27.68s CPU 28.44s WALL ( 255056 calls) PWSCF : 1m20.83s CPU 1m25.24s WALL This run was terminated on: 4:25:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=