Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:46 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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 band group 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 62 26 8 2875 801 140 Max 63 27 9 2879 836 145 Sum 4481 1939 595 207113 58995 10191 bravais-lattice index = 14 lattice parameter (alat) = 12.4216 a.u. unit-cell volume = 1445.3853 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 45.0000 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)= 12.421640 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.258797 celldm(5)= -0.258797 celldm(6)= -0.482406 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.482406 0.875948 0.000000 ) a(3) = ( -0.258797 -0.437974 0.860931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.550724 0.580766 ) b(2) = ( 0.000000 1.141621 0.580766 ) b(3) = ( 0.000000 0.000000 1.161533 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no 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 inv. 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2903832), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5807663), wk = 0.0156250 k( 4) = ( 0.0000000 0.2854051 0.1451916), wk = 0.0625000 k( 5) = ( 0.0000000 0.2854051 0.4355748), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5708103 -0.2903832), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5708103 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1376811 0.1451916), wk = 0.0625000 k( 9) = ( 0.2500000 0.1376811 0.4355748), wk = 0.0625000 k( 10) = ( 0.2500000 0.4230862 0.2903832), wk = 0.0625000 k( 11) = ( 0.2500000 0.4230862 0.5807663), wk = 0.0312500 k( 12) = ( 0.2500000 0.4230862 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4331291 -0.1451916), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4331291 -0.7259579), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1477240 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1477240 0.2903832), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1477240 -0.5807663), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2753622 -0.2903832), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2753622 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0100429 -0.1451916), wk = 0.0625000 k( 21) = ( -0.5000000 0.0100429 -0.7259579), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8461725 -0.5807663), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8461725 -0.2903832), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8461725 -1.1615327), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 207113 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 58995 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 220, 80) NL pseudopotentials 0.32 Mb ( 110, 192) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2877) G-vector shells 0.01 Mb ( 1387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 220, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.47 Mb ( 192, 2, 80) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 65.99510, renormalised to 66.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.0 secs total energy = -427.42524520 Ry Harris-Foulkes estimate = -427.62181436 Ry estimated scf accuracy < 0.28085242 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 4.0 total cpu time spent up to now is 37.3 secs total energy = -427.49255284 Ry Harris-Foulkes estimate = -427.59681178 Ry estimated scf accuracy < 0.18580734 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.9 total cpu time spent up to now is 46.9 secs total energy = -427.52532166 Ry Harris-Foulkes estimate = -427.54240313 Ry estimated scf accuracy < 0.17675525 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.6 secs total energy = -427.50493642 Ry Harris-Foulkes estimate = -427.57048101 Ry estimated scf accuracy < 3.46708999 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.1 secs total energy = -427.53984355 Ry Harris-Foulkes estimate = -427.54064426 Ry estimated scf accuracy < 0.00356229 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 6.8 total cpu time spent up to now is 76.0 secs total energy = -427.53908848 Ry Harris-Foulkes estimate = -427.54147295 Ry estimated scf accuracy < 0.10968725 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 2.1 total cpu time spent up to now is 85.8 secs total energy = -427.54035839 Ry Harris-Foulkes estimate = -427.54041941 Ry estimated scf accuracy < 0.00164613 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 1.1 total cpu time spent up to now is 93.3 secs total energy = -427.54038234 Ry Harris-Foulkes estimate = -427.54038824 Ry estimated scf accuracy < 0.00003641 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.8 total cpu time spent up to now is 104.5 secs total energy = -427.54035157 Ry Harris-Foulkes estimate = -427.54042808 Ry estimated scf accuracy < 0.00354379 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 114.0 secs total energy = -427.54039140 Ry Harris-Foulkes estimate = -427.54039264 Ry estimated scf accuracy < 0.00003036 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.1 total cpu time spent up to now is 121.6 secs total energy = -427.54039200 Ry Harris-Foulkes estimate = -427.54039202 Ry estimated scf accuracy < 0.00000092 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 129.7 secs total energy = -427.54039204 Ry Harris-Foulkes estimate = -427.54039204 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 141.0 secs total energy = -427.54039205 Ry Harris-Foulkes estimate = -427.54039205 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 149.3 secs total energy = -427.54039205 Ry Harris-Foulkes estimate = -427.54039205 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 157.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7361 PWs) bands (ev): -7.1650 -7.1650 -5.8715 -5.8715 -5.7400 -5.7400 -5.6866 -5.6866 -5.3561 -5.3561 -5.1933 -5.1933 -5.1606 -5.1606 -5.1269 -5.1269 -3.2597 -3.2597 -3.1463 -3.1463 -3.0474 -3.0474 -3.0243 -3.0243 -2.9632 -2.9632 -2.9477 -2.9477 -1.1120 -1.1120 -0.7247 -0.7247 -0.5221 -0.5221 0.7696 0.7696 0.8403 0.8403 1.0672 1.0672 1.4638 1.4638 2.2429 2.2429 2.6760 2.6760 2.7567 2.7567 2.7790 2.7790 2.8316 2.8316 3.8216 3.8216 3.9182 3.9182 4.0465 4.0465 5.2533 5.2533 5.5921 5.5921 5.6701 5.6701 5.7837 5.7837 8.8099 8.8099 9.3643 9.3643 9.7310 9.7310 10.2239 10.2239 10.2738 10.2738 11.3044 11.3044 11.6701 11.6701 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 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 0.0000 0.2904 ( 7369 PWs) bands (ev): -7.0769 -7.0758 -5.8886 -5.8884 -5.8114 -5.7922 -5.7085 -5.6739 -5.3558 -5.3556 -5.2347 -5.2131 -5.1837 -5.1772 -5.1516 -5.1013 -3.2596 -3.2595 -3.1710 -3.1578 -3.0439 -3.0423 -3.0210 -3.0207 -2.9701 -2.9672 -2.9589 -2.9398 -1.1154 -0.9585 -0.7472 -0.7407 -0.5770 -0.3783 0.6741 0.6963 0.7778 0.8233 1.0270 1.0487 1.0883 1.2095 2.2518 2.3124 2.3304 2.3341 2.3912 2.3995 3.0121 3.0502 3.0950 3.1139 4.2681 4.2944 4.4398 4.4540 4.7295 4.7667 4.9066 4.9196 5.3578 5.4230 5.8530 5.9579 6.1450 6.1626 8.2640 8.3293 8.6268 8.6648 9.4396 9.4534 10.1326 10.1937 10.5666 10.6129 10.6694 10.6957 10.9195 10.9886 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 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 0.0000-0.5808 ( 7410 PWs) bands (ev): -6.9683 -6.9683 -5.9567 -5.9567 -5.8584 -5.8584 -5.6769 -5.6769 -5.3553 -5.3553 -5.2511 -5.2511 -5.1823 -5.1823 -5.1407 -5.1407 -3.2594 -3.2594 -3.1752 -3.1752 -3.0486 -3.0486 -3.0141 -3.0141 -2.9743 -2.9743 -2.9501 -2.9501 -0.9665 -0.9665 -0.7642 -0.7642 -0.3545 -0.3545 0.3837 0.3837 0.7627 0.7627 1.0054 1.0054 1.0483 1.0483 1.9704 1.9704 2.1399 2.1399 2.6194 2.6194 3.3218 3.3218 3.4997 3.4997 3.9677 3.9677 4.7313 4.7313 4.9956 4.9956 5.6355 5.6355 5.8219 5.8219 5.9736 5.9736 6.0863 6.0863 7.7706 7.7706 8.0519 8.0519 9.1580 9.1580 9.7205 9.7205 10.0859 10.0859 10.4919 10.4919 11.7606 11.7607 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 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 0.2854 0.1452 ( 7359 PWs) bands (ev): -7.0309 -7.0300 -5.9438 -5.9350 -5.7721 -5.7568 -5.7529 -5.7233 -5.3311 -5.3291 -5.2232 -5.2119 -5.1923 -5.1772 -5.1617 -5.1307 -3.2273 -3.2261 -3.1376 -3.1253 -3.0532 -3.0471 -3.0255 -3.0234 -3.0105 -3.0043 -2.9952 -2.9807 -1.0452 -0.9525 -0.8068 -0.7866 -0.4948 -0.3632 0.5282 0.6409 0.8089 0.8697 1.0123 1.0619 1.3886 1.4153 1.7371 1.7988 2.1858 2.1957 2.6824 2.7409 2.7827 2.7966 3.1208 3.1535 4.4511 4.4899 4.6123 4.6388 4.9180 4.9724 5.1928 5.2734 5.3636 5.4225 5.4983 5.5126 6.0463 6.0570 8.5808 8.6441 9.0732 9.1477 9.5340 9.6045 9.8422 9.9470 10.1926 10.3701 10.4647 10.6811 10.8909 11.1449 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 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 0.2854 0.4356 ( 7376 PWs) bands (ev): -6.9210 -6.9200 -5.9533 -5.9451 -5.8752 -5.8582 -5.7445 -5.7272 -5.3290 -5.3257 -5.2487 -5.2375 -5.2177 -5.1882 -5.1702 -5.1343 -3.2264 -3.2252 -3.1543 -3.1418 -3.0494 -3.0435 -3.0287 -3.0228 -3.0161 -3.0107 -2.9935 -2.9791 -0.9943 -0.9122 -0.8198 -0.8090 -0.3653 -0.2360 0.4253 0.5478 0.7386 0.8011 0.9084 1.0054 1.0923 1.2090 1.5277 1.5492 1.9964 2.0255 2.9165 2.9599 3.3148 3.3696 3.4398 3.4715 4.3207 4.3654 4.7316 4.7979 4.9352 4.9954 5.3423 5.4163 5.4834 5.5226 5.8467 5.8917 6.2125 6.2409 8.0599 8.1001 8.5916 8.6678 9.4080 9.6051 9.7418 9.7654 10.0550 10.2226 10.6999 10.8268 10.9256 11.0764 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 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 = 0.0000-0.5708-0.2904 ( 7370 PWs) bands (ev): -6.8539 -6.8539 -6.0471 -6.0471 -5.8007 -5.8007 -5.7897 -5.7897 -5.2761 -5.2761 -5.2681 -5.2681 -5.2066 -5.2066 -5.1628 -5.1628 -3.1340 -3.1340 -3.1285 -3.1285 -3.0832 -3.0832 -3.0660 -3.0660 -3.0306 -3.0306 -3.0246 -3.0246 -0.8900 -0.8900 -0.8801 -0.8801 -0.2530 -0.2530 0.5342 0.5342 0.7683 0.7683 0.8527 0.8527 1.2575 1.2575 1.4320 1.4320 1.8065 1.8065 3.0591 3.0591 3.1578 3.1578 3.7588 3.7588 4.1173 4.1173 4.6807 4.6807 5.1853 5.1853 5.4397 5.4397 5.7975 5.7975 5.9149 5.9149 6.1205 6.1205 8.0636 8.0636 9.3039 9.3039 9.4625 9.4625 9.7168 9.7168 10.3032 10.3032 10.4367 10.4367 10.9726 10.9726 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 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 = 0.0000-0.5708-0.0000 ( 7361 PWs) bands (ev): -6.8564 -6.8556 -6.0368 -6.0284 -5.8242 -5.8008 -5.7942 -5.7844 -5.2851 -5.2839 -5.2577 -5.2569 -5.2159 -5.1914 -5.1897 -5.1507 -3.1363 -3.1348 -3.1280 -3.1246 -3.0892 -3.0769 -3.0680 -3.0600 -3.0440 -3.0383 -3.0179 -3.0169 -0.8986 -0.8890 -0.8797 -0.8777 -0.2429 -0.2239 0.5251 0.5610 0.7167 0.7594 0.8267 0.9620 1.1372 1.1550 1.4872 1.5076 1.8619 1.8894 2.8463 2.8562 3.1444 3.1781 3.8719 3.8844 4.2164 4.2841 4.6241 4.6712 5.1595 5.2628 5.2734 5.2968 5.8653 5.8656 5.9390 5.9709 6.0278 6.0891 8.1688 8.1832 8.9228 9.0459 9.2820 9.6543 9.7657 9.8493 10.2020 10.3623 10.6393 10.6450 10.9251 10.9699 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 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 = 0.2500 0.1377 0.1452 ( 7359 PWs) bands (ev): -7.0309 -7.0300 -5.9438 -5.9350 -5.7721 -5.7568 -5.7529 -5.7233 -5.3311 -5.3291 -5.2232 -5.2119 -5.1923 -5.1772 -5.1617 -5.1307 -3.2273 -3.2261 -3.1376 -3.1253 -3.0532 -3.0471 -3.0255 -3.0234 -3.0105 -3.0043 -2.9952 -2.9807 -1.0452 -0.9525 -0.8068 -0.7866 -0.4948 -0.3632 0.5282 0.6409 0.8089 0.8697 1.0123 1.0619 1.3886 1.4153 1.7371 1.7988 2.1858 2.1957 2.6824 2.7409 2.7827 2.7966 3.1208 3.1535 4.4511 4.4899 4.6123 4.6388 4.9180 4.9724 5.1928 5.2734 5.3636 5.4225 5.4982 5.5126 6.0463 6.0570 8.5808 8.6441 9.0732 9.1477 9.5340 9.6045 9.8422 9.9470 10.1926 10.3701 10.4647 10.6811 10.8909 11.1449 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 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 = 0.2500 0.1377 0.4356 ( 7376 PWs) bands (ev): -6.9210 -6.9200 -5.9533 -5.9451 -5.8752 -5.8582 -5.7445 -5.7272 -5.3290 -5.3257 -5.2487 -5.2375 -5.2177 -5.1882 -5.1702 -5.1343 -3.2264 -3.2252 -3.1543 -3.1418 -3.0494 -3.0435 -3.0287 -3.0228 -3.0161 -3.0107 -2.9935 -2.9791 -0.9943 -0.9122 -0.8198 -0.8090 -0.3653 -0.2360 0.4253 0.5478 0.7386 0.8011 0.9084 1.0054 1.0923 1.2090 1.5277 1.5492 1.9964 2.0255 2.9165 2.9599 3.3148 3.3696 3.4398 3.4715 4.3207 4.3654 4.7316 4.7979 4.9352 4.9954 5.3423 5.4163 5.4834 5.5226 5.8467 5.8917 6.2125 6.2409 8.0599 8.1001 8.5916 8.6678 9.4080 9.6051 9.7418 9.7654 10.0550 10.2226 10.6999 10.8268 10.9256 11.0764 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 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 = 0.2500 0.4231 0.2904 ( 7361 PWs) bands (ev): -6.8564 -6.8556 -6.0368 -6.0284 -5.8241 -5.8008 -5.7942 -5.7844 -5.2851 -5.2839 -5.2577 -5.2569 -5.2159 -5.1914 -5.1897 -5.1507 -3.1363 -3.1348 -3.1280 -3.1246 -3.0892 -3.0769 -3.0680 -3.0600 -3.0440 -3.0383 -3.0179 -3.0169 -0.8986 -0.8890 -0.8797 -0.8777 -0.2429 -0.2239 0.5251 0.5610 0.7167 0.7594 0.8267 0.9620 1.1372 1.1550 1.4872 1.5076 1.8619 1.8894 2.8463 2.8562 3.1444 3.1781 3.8719 3.8844 4.2164 4.2841 4.6241 4.6712 5.1595 5.2628 5.2734 5.2968 5.8653 5.8656 5.9390 5.9709 6.0278 6.0891 8.1688 8.1832 8.9228 9.0459 9.2820 9.6543 9.7657 9.8493 10.2020 10.3623 10.6393 10.6450 10.9251 10.9700 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 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 = 0.2500 0.4231 0.5808 ( 7352 PWs) bands (ev): -6.8356 -6.8356 -6.0250 -6.0250 -5.8373 -5.8373 -5.8043 -5.8043 -5.2834 -5.2834 -5.2694 -5.2694 -5.2022 -5.2022 -5.1642 -5.1642 -3.1335 -3.1335 -3.1319 -3.1319 -3.0802 -3.0802 -3.0630 -3.0630 -3.0449 -3.0449 -3.0151 -3.0151 -0.8875 -0.8875 -0.8869 -0.8869 -0.1609 -0.1609 0.5818 0.5818 0.7431 0.7431 1.0306 1.0306 1.1053 1.1053 1.1610 1.1610 1.8814 1.8814 3.3628 3.3628 3.4031 3.4031 3.7466 3.7466 4.1013 4.1013 4.1706 4.1706 5.2258 5.2258 5.5573 5.5573 5.6043 5.6043 5.8841 5.8841 5.8890 5.8890 8.2948 8.2948 8.6309 8.6309 9.9262 9.9262 10.1523 10.1523 10.7717 10.7717 10.7947 10.7947 11.1124 11.1124 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 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 = 0.2500 0.4231 0.0000 ( 7357 PWs) bands (ev): -6.8790 -6.8790 -6.0141 -6.0141 -5.8074 -5.8074 -5.7761 -5.7761 -5.2901 -5.2901 -5.2373 -5.2373 -5.2153 -5.2153 -5.1729 -5.1729 -3.1382 -3.1382 -3.1179 -3.1179 -3.0898 -3.0898 -3.0586 -3.0586 -3.0491 -3.0491 -3.0140 -3.0140 -0.9024 -0.9024 -0.8722 -0.8722 -0.2756 -0.2756 0.5317 0.5317 0.6527 0.6527 0.8940 0.8940 1.2085 1.2085 1.7152 1.7152 2.1190 2.1190 2.4862 2.4862 2.5543 2.5543 4.0660 4.0660 4.7233 4.7233 4.7994 4.7994 4.9965 4.9965 5.6536 5.6536 5.7207 5.7207 5.8253 5.8253 6.3099 6.3099 8.2413 8.2413 8.8146 8.8146 9.2758 9.2758 9.4967 9.4967 10.1807 10.1807 10.4378 10.4378 10.8099 10.8099 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 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 = 0.2500-0.4331-0.1452 ( 7376 PWs) bands (ev): -6.9210 -6.9200 -5.9533 -5.9451 -5.8752 -5.8582 -5.7446 -5.7272 -5.3290 -5.3257 -5.2487 -5.2375 -5.2177 -5.1882 -5.1702 -5.1343 -3.2264 -3.2252 -3.1543 -3.1418 -3.0494 -3.0435 -3.0287 -3.0228 -3.0161 -3.0107 -2.9935 -2.9791 -0.9943 -0.9122 -0.8198 -0.8090 -0.3653 -0.2360 0.4253 0.5478 0.7386 0.8011 0.9084 1.0054 1.0923 1.2090 1.5277 1.5492 1.9964 2.0255 2.9165 2.9599 3.3148 3.3696 3.4398 3.4715 4.3207 4.3654 4.7316 4.7979 4.9352 4.9954 5.3423 5.4163 5.4834 5.5226 5.8467 5.8917 6.2125 6.2409 8.0599 8.1001 8.5916 8.6678 9.4080 9.6051 9.7418 9.7653 10.0550 10.2226 10.6999 10.8268 10.9256 11.0763 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 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 = 0.2500-0.4331-0.7260 ( 7364 PWs) bands (ev): -6.8428 -6.8421 -5.9480 -5.9378 -5.8482 -5.8305 -5.8255 -5.8098 -5.3231 -5.3190 -5.2580 -5.2526 -5.2342 -5.2112 -5.1921 -5.1550 -3.2237 -3.2224 -3.1660 -3.1546 -3.0506 -3.0485 -3.0338 -3.0306 -3.0245 -3.0153 -2.9884 -2.9758 -0.9715 -0.9074 -0.8296 -0.8211 -0.3143 -0.1894 0.1998 0.3069 0.6975 0.7666 0.8523 0.8663 1.0982 1.2122 1.2355 1.2931 2.2441 2.2850 3.0312 3.0987 3.3100 3.3481 3.8034 3.8331 4.4241 4.4419 4.6567 4.7306 5.0513 5.1610 5.6270 5.6533 5.8229 5.8987 5.9884 6.0757 6.3655 6.4022 7.9572 8.1162 8.6599 8.6892 8.8678 9.0816 9.2660 9.3192 9.6650 9.8243 10.3874 10.6508 10.9763 11.1575 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 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 = 0.2500-0.1477 0.0000 ( 7369 PWs) bands (ev): -7.0769 -7.0758 -5.8886 -5.8884 -5.8114 -5.7922 -5.7085 -5.6739 -5.3558 -5.3556 -5.2347 -5.2131 -5.1837 -5.1772 -5.1516 -5.1013 -3.2596 -3.2595 -3.1710 -3.1578 -3.0439 -3.0423 -3.0210 -3.0207 -2.9701 -2.9672 -2.9589 -2.9398 -1.1154 -0.9585 -0.7472 -0.7407 -0.5770 -0.3783 0.6741 0.6963 0.7778 0.8233 1.0270 1.0487 1.0883 1.2095 2.2518 2.3124 2.3304 2.3341 2.3912 2.3995 3.0121 3.0502 3.0950 3.1139 4.2681 4.2944 4.4398 4.4540 4.7295 4.7667 4.9066 4.9196 5.3578 5.4230 5.8530 5.9579 6.1450 6.1626 8.2640 8.3293 8.6268 8.6648 9.4396 9.4534 10.1326 10.1937 10.5666 10.6129 10.6694 10.6957 10.9195 10.9886 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 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 = 0.2500-0.1477 0.2904 ( 7356 PWs) bands (ev): -6.9981 -6.9966 -5.8931 -5.8857 -5.8062 -5.8044 -5.7514 -5.7405 -5.3557 -5.3543 -5.2388 -5.2308 -5.2236 -5.1867 -5.1663 -5.1152 -3.2597 -3.2593 -3.1855 -3.1698 -3.0417 -3.0372 -3.0250 -3.0245 -2.9800 -2.9715 -2.9610 -2.9379 -1.0898 -0.8991 -0.7584 -0.7516 -0.5801 -0.3136 0.4457 0.5672 0.7477 0.7821 0.7865 0.9449 1.1087 1.1634 1.7562 1.8131 2.4877 2.4948 2.7319 2.7371 2.8889 2.9220 3.6240 3.6386 4.4382 4.4497 4.9884 5.0425 5.0595 5.0661 5.0933 5.2394 5.2423 5.3410 5.3828 5.5923 6.1988 6.2102 8.0605 8.0993 8.6267 8.6346 9.0722 9.1008 10.0340 10.0853 10.1974 10.2038 10.8538 10.8995 10.9415 10.9852 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 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 = 0.2500-0.1477-0.5808 ( 7384 PWs) bands (ev): -6.9038 -6.9026 -5.9220 -5.9128 -5.8712 -5.8420 -5.7487 -5.7408 -5.3553 -5.3535 -5.2555 -5.2452 -5.2304 -5.2000 -5.1791 -5.1442 -3.2599 -3.2592 -3.1916 -3.1817 -3.0477 -3.0435 -3.0237 -3.0219 -2.9857 -2.9784 -2.9578 -2.9423 -0.9908 -0.9168 -0.7858 -0.7702 -0.3992 -0.2923 0.1049 0.2405 0.7290 0.7360 0.7994 0.8662 1.1302 1.1530 1.4607 1.5221 2.6571 2.6741 2.7452 2.7559 3.4231 3.4354 3.7883 3.8438 4.3424 4.3801 4.7815 4.8047 4.9043 4.9815 5.6426 5.6558 5.7263 5.7943 5.8757 5.8867 6.2634 6.2738 7.3579 7.4191 8.4619 8.5263 9.0905 9.1967 9.5859 9.5966 10.2407 10.2776 10.6856 10.6916 10.9832 11.0560 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 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 =-0.5000-0.2754-0.2904 ( 7370 PWs) bands (ev): -6.8539 -6.8539 -6.0471 -6.0471 -5.8006 -5.8006 -5.7897 -5.7897 -5.2761 -5.2761 -5.2681 -5.2681 -5.2066 -5.2066 -5.1628 -5.1628 -3.1340 -3.1340 -3.1285 -3.1285 -3.0832 -3.0832 -3.0660 -3.0660 -3.0306 -3.0306 -3.0246 -3.0246 -0.8900 -0.8900 -0.8801 -0.8801 -0.2530 -0.2530 0.5342 0.5342 0.7683 0.7683 0.8527 0.8527 1.2575 1.2575 1.4320 1.4320 1.8065 1.8065 3.0591 3.0591 3.1578 3.1578 3.7588 3.7588 4.1173 4.1173 4.6807 4.6807 5.1853 5.1853 5.4397 5.4397 5.7975 5.7975 5.9149 5.9149 6.1205 6.1205 8.0636 8.0636 9.3039 9.3039 9.4625 9.4625 9.7168 9.7168 10.3032 10.3032 10.4367 10.4367 10.9726 10.9726 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 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 =-0.5000-0.2754-0.0000 ( 7361 PWs) bands (ev): -6.8564 -6.8556 -6.0368 -6.0284 -5.8242 -5.8008 -5.7942 -5.7844 -5.2851 -5.2839 -5.2577 -5.2569 -5.2159 -5.1914 -5.1897 -5.1507 -3.1363 -3.1348 -3.1280 -3.1246 -3.0892 -3.0769 -3.0680 -3.0600 -3.0440 -3.0383 -3.0179 -3.0169 -0.8986 -0.8890 -0.8797 -0.8777 -0.2429 -0.2239 0.5251 0.5610 0.7167 0.7594 0.8267 0.9619 1.1372 1.1550 1.4872 1.5076 1.8619 1.8894 2.8463 2.8562 3.1444 3.1781 3.8719 3.8844 4.2164 4.2841 4.6241 4.6712 5.1595 5.2628 5.2734 5.2968 5.8653 5.8656 5.9390 5.9709 6.0278 6.0891 8.1688 8.1832 8.9228 9.0459 9.2820 9.6543 9.7657 9.8493 10.2020 10.3623 10.6393 10.6450 10.9251 10.9700 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 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 =-0.5000 0.0100-0.1452 ( 7376 PWs) bands (ev): -6.9210 -6.9200 -5.9533 -5.9452 -5.8752 -5.8582 -5.7446 -5.7272 -5.3290 -5.3257 -5.2487 -5.2375 -5.2177 -5.1882 -5.1702 -5.1343 -3.2264 -3.2252 -3.1543 -3.1418 -3.0494 -3.0435 -3.0287 -3.0228 -3.0161 -3.0107 -2.9935 -2.9791 -0.9943 -0.9122 -0.8198 -0.8090 -0.3653 -0.2360 0.4253 0.5478 0.7386 0.8011 0.9084 1.0054 1.0923 1.2090 1.5277 1.5492 1.9964 2.0255 2.9165 2.9599 3.3148 3.3696 3.4398 3.4715 4.3207 4.3654 4.7316 4.7979 4.9352 4.9954 5.3423 5.4163 5.4834 5.5226 5.8467 5.8917 6.2125 6.2409 8.0599 8.1001 8.5916 8.6678 9.4080 9.6051 9.7418 9.7654 10.0550 10.2226 10.6999 10.8268 10.9256 11.0763 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 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 =-0.5000 0.0100-0.7260 ( 7364 PWs) bands (ev): -6.8428 -6.8421 -5.9480 -5.9378 -5.8482 -5.8305 -5.8255 -5.8098 -5.3231 -5.3190 -5.2580 -5.2526 -5.2342 -5.2112 -5.1921 -5.1550 -3.2237 -3.2224 -3.1660 -3.1546 -3.0506 -3.0485 -3.0338 -3.0306 -3.0245 -3.0153 -2.9884 -2.9758 -0.9715 -0.9074 -0.8296 -0.8211 -0.3143 -0.1894 0.1998 0.3069 0.6975 0.7666 0.8523 0.8663 1.0982 1.2122 1.2355 1.2931 2.2441 2.2850 3.0312 3.0987 3.3100 3.3481 3.8034 3.8331 4.4241 4.4419 4.6567 4.7306 5.0513 5.1610 5.6270 5.6533 5.8229 5.8988 5.9884 6.0757 6.3655 6.4022 7.9572 8.1162 8.6599 8.6892 8.8678 9.0816 9.2660 9.3192 9.6650 9.8243 10.3874 10.6508 10.9763 11.1575 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 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 =-0.5000-0.8462-0.5808 ( 7410 PWs) bands (ev): -6.9683 -6.9683 -5.9567 -5.9567 -5.8584 -5.8584 -5.6769 -5.6769 -5.3553 -5.3553 -5.2511 -5.2511 -5.1823 -5.1823 -5.1407 -5.1407 -3.2594 -3.2594 -3.1752 -3.1752 -3.0486 -3.0486 -3.0141 -3.0141 -2.9743 -2.9743 -2.9501 -2.9501 -0.9665 -0.9665 -0.7642 -0.7642 -0.3545 -0.3545 0.3837 0.3837 0.7627 0.7627 1.0054 1.0054 1.0483 1.0483 1.9704 1.9704 2.1399 2.1399 2.6194 2.6194 3.3218 3.3218 3.4997 3.4997 3.9677 3.9677 4.7313 4.7313 4.9956 4.9956 5.6355 5.6355 5.8219 5.8219 5.9736 5.9736 6.0863 6.0863 7.7706 7.7706 8.0519 8.0519 9.1580 9.1580 9.7205 9.7205 10.0859 10.0859 10.4919 10.4919 11.7605 11.7607 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 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 =-0.5000-0.8462-0.2904 ( 7384 PWs) bands (ev): -6.9038 -6.9026 -5.9220 -5.9128 -5.8712 -5.8420 -5.7487 -5.7408 -5.3553 -5.3535 -5.2555 -5.2452 -5.2304 -5.2000 -5.1791 -5.1442 -3.2599 -3.2592 -3.1916 -3.1817 -3.0477 -3.0435 -3.0237 -3.0219 -2.9857 -2.9784 -2.9578 -2.9423 -0.9908 -0.9168 -0.7858 -0.7702 -0.3992 -0.2923 0.1049 0.2405 0.7290 0.7360 0.7994 0.8662 1.1302 1.1530 1.4607 1.5221 2.6571 2.6741 2.7452 2.7559 3.4231 3.4354 3.7883 3.8438 4.3424 4.3801 4.7815 4.8047 4.9043 4.9815 5.6426 5.6558 5.7263 5.7943 5.8757 5.8867 6.2634 6.2738 7.3579 7.4191 8.4619 8.5263 9.0905 9.1967 9.5859 9.5966 10.2407 10.2776 10.6856 10.6916 10.9831 11.0560 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 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 =-0.5000-0.8462-1.1615 ( 7334 PWs) bands (ev): -6.8277 -6.8277 -5.8768 -5.8768 -5.8723 -5.8723 -5.8070 -5.8070 -5.3537 -5.3537 -5.2555 -5.2555 -5.2330 -5.2330 -5.1909 -5.1909 -3.2598 -3.2598 -3.1949 -3.1949 -3.0494 -3.0494 -3.0282 -3.0282 -2.9887 -2.9887 -2.9508 -2.9508 -0.9228 -0.9228 -0.8198 -0.8198 -0.3232 -0.3232 -0.0507 -0.0507 0.7214 0.7214 0.7337 0.7337 1.1616 1.1616 1.2802 1.2802 3.0055 3.0055 3.3660 3.3660 3.3960 3.3960 3.8298 3.8298 4.5469 4.5469 4.5734 4.5734 4.6613 4.6613 5.8403 5.8403 5.9082 5.9082 6.0426 6.0426 6.6092 6.6092 7.1918 7.1918 8.8723 8.8723 9.2983 9.2983 9.3160 9.3160 10.4485 10.4485 10.4700 10.4700 10.5183 10.5183 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 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 the Fermi energy is 6.8946 ev ! total energy = -427.54039205 Ry Harris-Foulkes estimate = -427.54039205 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.51422318 Ry hartree contribution = 85.84394397 Ry xc contribution = -128.28601650 Ry ewald contribution = -297.58409634 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Tl2SiHgSe4.save init_run : 7.90s CPU 4.35s WALL ( 1 calls) electrons : 267.31s CPU 148.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.21s CPU 3.23s WALL ( 1 calls) potinit : 0.23s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 217.47s CPU 121.28s WALL ( 16 calls) sum_band : 42.39s CPU 23.19s WALL ( 16 calls) v_of_rho : 0.57s CPU 0.28s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.52s CPU 0.26s WALL ( 16 calls) newd : 6.47s CPU 3.38s WALL ( 16 calls) mix_rho : 0.47s CPU 0.25s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.26s WALL ( 792 calls) cegterg : 212.78s CPU 118.85s WALL ( 384 calls) Called by sum_band: sum_band:bec : 6.29s CPU 3.21s WALL ( 384 calls) addusdens : 3.69s CPU 2.27s WALL ( 16 calls) Called by *egterg: h_psi : 146.28s CPU 80.42s WALL ( 1468 calls) s_psi : 9.41s CPU 4.89s WALL ( 1468 calls) g_psi : 0.11s CPU 0.06s WALL ( 1060 calls) cdiaghg : 46.01s CPU 27.22s WALL ( 1420 calls) cegterg:over : 6.41s CPU 3.51s WALL ( 1060 calls) cegterg:upda : 3.89s CPU 2.11s WALL ( 1060 calls) cegterg:last : 1.16s CPU 0.80s WALL ( 384 calls) cdiaghg:chol : 1.98s CPU 1.19s WALL ( 1420 calls) cdiaghg:inve : 1.13s CPU 0.72s WALL ( 1420 calls) cdiaghg:para : 2.37s CPU 1.51s WALL ( 2840 calls) Called by h_psi: h_psi:vloc : 130.20s CPU 71.95s WALL ( 1468 calls) h_psi:vnl : 15.87s CPU 8.36s WALL ( 1468 calls) add_vuspsi : 9.42s CPU 4.87s WALL ( 1468 calls) General routines calbec : 9.11s CPU 4.88s WALL ( 1852 calls) fft : 1.46s CPU 0.79s WALL ( 490 calls) ffts : 0.14s CPU 0.07s WALL ( 128 calls) fftw : 149.88s CPU 82.81s WALL ( 365228 calls) interpolate : 0.38s CPU 0.20s WALL ( 128 calls) Parallel routines fft_scatter : 101.84s CPU 55.63s WALL ( 365846 calls) PWSCF : 4m42.38s CPU 2m42.97s WALL This run was terminated on: 23:19:29 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=