Program PWSCF v.5.4.0 starts on 21Mar2017 at 22: 5:37 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 108 32 9 6544 1057 178 Max 110 33 10 6547 1097 185 Sum 7793 2339 715 471227 77579 13097 bravais-lattice index = 14 lattice parameter (alat) = 13.1620 a.u. unit-cell volume = 1728.4987 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 639.0000 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)= 13.162039 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.268421 celldm(5)= -0.268421 celldm(6)= -0.463158 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.463158 0.886276 0.000000 ) a(3) = ( -0.268421 -0.443138 0.855324 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.522589 0.584574 ) b(2) = ( 0.000000 1.128317 0.584574 ) b(3) = ( 0.000000 0.000000 1.169148 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Cd 12.00 112.41100 Cd( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 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 0.2922870), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5845739), wk = 0.0156250 k( 4) = ( 0.0000000 0.2820792 0.1461435), wk = 0.0625000 k( 5) = ( 0.0000000 0.2820792 0.4384304), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5641584 -0.2922870), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5641584 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1306471 0.1461435), wk = 0.0625000 k( 9) = ( 0.2500000 0.1306471 0.4384304), wk = 0.0625000 k( 10) = ( 0.2500000 0.4127263 0.2922870), wk = 0.0625000 k( 11) = ( 0.2500000 0.4127263 0.5845739), wk = 0.0312500 k( 12) = ( 0.2500000 0.4127263 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4335113 -0.1461435), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4335113 -0.7307174), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1514321 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1514321 0.2922870), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1514321 -0.5845739), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2612943 -0.2922870), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2612943 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0207849 -0.1461435), wk = 0.0625000 k( 21) = ( -0.5000000 0.0207849 -0.7307174), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8254527 -0.5845739), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8254527 -0.2922870), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8254527 -1.1691478), 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: 471227 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 77579 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 278, 92) NL pseudopotentials 0.58 Mb ( 139, 272) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6545) G-vector shells 0.02 Mb ( 3035) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 278, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 75.99020, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 2.19E-04, avg # of iterations = 6.0 total cpu time spent up to now is 37.0 secs total energy = -610.51591005 Ry Harris-Foulkes estimate = -610.62763269 Ry estimated scf accuracy < 0.16574078 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 4.9 total cpu time spent up to now is 52.9 secs total energy = -610.55100024 Ry Harris-Foulkes estimate = -610.61449738 Ry estimated scf accuracy < 0.11211147 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.5 total cpu time spent up to now is 65.8 secs total energy = -610.56953329 Ry Harris-Foulkes estimate = -610.58102182 Ry estimated scf accuracy < 0.07265876 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 3.0 total cpu time spent up to now is 78.1 secs total energy = -610.52754571 Ry Harris-Foulkes estimate = -610.62308541 Ry estimated scf accuracy < 5.46918232 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -610.57977068 Ry Harris-Foulkes estimate = -610.58010253 Ry estimated scf accuracy < 0.00252118 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 5.2 total cpu time spent up to now is 102.9 secs total energy = -610.57986057 Ry Harris-Foulkes estimate = -610.57998435 Ry estimated scf accuracy < 0.00235789 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 113.8 secs total energy = -610.57986818 Ry Harris-Foulkes estimate = -610.58008442 Ry estimated scf accuracy < 0.01037034 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 126.6 secs total energy = -610.57997549 Ry Harris-Foulkes estimate = -610.57997840 Ry estimated scf accuracy < 0.00002050 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 139.0 secs total energy = -610.57996141 Ry Harris-Foulkes estimate = -610.57999615 Ry estimated scf accuracy < 0.00168225 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.2 secs total energy = -610.57997884 Ry Harris-Foulkes estimate = -610.57997910 Ry estimated scf accuracy < 0.00000299 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.3 secs total energy = -610.57997890 Ry Harris-Foulkes estimate = -610.57997894 Ry estimated scf accuracy < 0.00000096 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 172.0 secs total energy = -610.57997894 Ry Harris-Foulkes estimate = -610.57997894 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-11, avg # of iterations = 3.4 total cpu time spent up to now is 185.1 secs total energy = -610.57997894 Ry Harris-Foulkes estimate = -610.57997895 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 196.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9727 PWs) bands (ev): -15.3458 -15.3458 -15.3370 -15.3370 -14.3258 -14.3258 -14.3060 -14.3060 -14.2947 -14.2947 -5.1270 -5.1270 -5.1045 -5.1045 -5.0935 -5.0935 -5.0903 -5.0903 -4.9191 -4.9191 -3.6966 -3.6966 -3.5457 -3.5457 -3.4140 -3.4140 -2.9986 -2.9986 -2.8780 -2.8780 -2.8527 -2.8527 -2.7813 -2.7813 -2.7650 -2.7650 -2.7455 -2.7455 -1.6094 -1.6094 -1.5702 -1.5702 -0.9970 -0.9970 -0.9132 -0.9132 -0.8835 -0.8835 0.2041 0.2041 1.9203 1.9203 2.6121 2.6121 2.8553 2.8553 3.0334 3.0334 3.1135 3.1135 3.7707 3.7707 3.8682 3.8682 3.8889 3.8889 4.1489 4.1489 5.4915 5.4915 6.2145 6.2145 6.4561 6.4561 6.5759 6.5759 8.6926 8.6926 9.8143 9.8143 10.0749 10.0749 10.0873 10.0873 10.6426 10.6426 11.3135 11.3135 11.3358 11.3358 11.6962 11.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2923 ( 9695 PWs) bands (ev): -15.3458 -15.3458 -15.3370 -15.3370 -14.3258 -14.3258 -14.3060 -14.3059 -14.2947 -14.2947 -5.1239 -5.1229 -5.1039 -5.1037 -5.0899 -5.0878 -5.0838 -5.0837 -4.7808 -4.7793 -3.7628 -3.7521 -3.5960 -3.5920 -3.4529 -3.4192 -2.9988 -2.9986 -2.8898 -2.8818 -2.8787 -2.8783 -2.8203 -2.8170 -2.7914 -2.7793 -2.7682 -2.7666 -1.6656 -1.5988 -1.5856 -1.5776 -1.0710 -0.9691 -0.9352 -0.9234 -0.9148 -0.9068 0.2084 0.2344 1.4662 1.4890 2.1676 2.1719 3.0615 3.0616 3.1489 3.2491 3.4161 3.4374 3.7982 3.8845 4.2230 4.2781 4.5766 4.6013 4.8565 4.9139 5.2706 5.3054 6.0265 6.0616 6.5425 6.5882 6.6968 6.7518 8.3182 8.3593 8.8695 8.9727 9.3192 9.3253 10.1694 10.2018 10.3288 10.3304 10.6078 10.6307 10.9805 11.0938 11.1934 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5846 ( 9676 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1218 -5.1218 -5.1006 -5.1006 -5.0871 -5.0871 -5.0782 -5.0782 -4.5620 -4.5620 -3.9416 -3.9416 -3.6406 -3.6406 -3.4271 -3.4271 -2.9988 -2.9988 -2.9211 -2.9211 -2.8803 -2.8803 -2.8341 -2.8341 -2.8255 -2.8255 -2.7809 -2.7809 -1.6605 -1.6605 -1.5867 -1.5867 -1.0434 -1.0434 -0.9375 -0.9375 -0.9280 -0.9280 0.3073 0.3073 1.1056 1.1056 1.9495 1.9495 2.8120 2.8120 3.5248 3.5248 3.6977 3.6977 4.3296 4.3296 4.7828 4.7828 4.9268 4.9268 5.3589 5.3589 5.9477 5.9477 6.0215 6.0215 6.1399 6.1399 6.4598 6.4598 8.0169 8.0169 8.5354 8.5354 8.9890 8.9890 9.2526 9.2526 9.6487 9.6487 9.9399 9.9399 11.2962 11.2962 11.3209 11.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2821 0.1461 ( 9725 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3258 -14.3258 -14.3059 -14.3059 -14.2947 -14.2947 -5.1180 -5.1162 -5.1063 -5.1031 -5.0933 -5.0913 -5.0830 -5.0815 -4.7388 -4.7357 -3.7559 -3.7354 -3.5942 -3.5779 -3.5305 -3.4992 -2.9769 -2.9765 -2.8916 -2.8909 -2.8714 -2.8703 -2.8333 -2.8215 -2.8012 -2.7942 -2.7894 -2.7706 -1.6426 -1.6149 -1.5995 -1.5919 -1.0247 -0.9856 -0.9581 -0.9443 -0.9182 -0.9116 0.2257 0.2416 1.6012 1.6171 1.8258 1.8308 2.8769 2.9058 3.2038 3.2186 3.3972 3.4717 4.0170 4.1270 4.4577 4.5885 4.6341 4.7596 5.2260 5.3204 5.4104 5.4700 5.9000 5.9898 6.1234 6.1988 6.5592 6.5798 8.3235 8.3848 9.2495 9.3508 9.5348 9.5872 9.7809 9.8431 9.9373 10.2139 10.5651 10.6922 11.0301 11.1311 11.2658 11.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2821 0.4384 ( 9704 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1172 -5.1159 -5.1035 -5.0999 -5.0872 -5.0843 -5.0813 -5.0801 -4.5242 -4.5207 -3.8348 -3.8169 -3.7192 -3.7026 -3.5420 -3.5148 -2.9751 -2.9741 -2.9208 -2.9129 -2.8795 -2.8759 -2.8521 -2.8442 -2.8379 -2.8255 -2.8116 -2.7977 -1.6650 -1.6372 -1.6276 -1.6005 -1.0469 -1.0081 -0.9836 -0.9672 -0.9446 -0.9269 0.3217 0.3369 1.1711 1.1832 1.7368 1.7530 2.7894 2.8164 3.5953 3.6454 3.9231 4.0203 4.3077 4.4309 4.7065 4.8409 4.9876 5.0509 5.3827 5.4962 5.6307 5.7373 5.8901 5.9138 6.1403 6.2214 6.4565 6.5256 7.7641 7.8199 8.6673 8.7673 9.3707 9.4645 9.6644 9.6891 9.8551 9.9642 10.2294 10.4177 10.6013 10.6772 10.9052 10.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5642-0.2923 ( 9720 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1088 -5.1088 -5.1038 -5.1038 -5.0848 -5.0848 -5.0832 -5.0832 -4.4300 -4.4300 -3.9290 -3.9290 -3.6518 -3.6518 -3.5992 -3.5992 -2.9184 -2.9184 -2.9142 -2.9142 -2.8970 -2.8970 -2.8875 -2.8875 -2.8299 -2.8299 -2.8092 -2.8092 -1.6520 -1.6520 -1.6245 -1.6245 -1.0195 -1.0195 -0.9853 -0.9853 -0.9361 -0.9361 0.3236 0.3236 1.3677 1.3677 1.4442 1.4442 2.6196 2.6196 3.8255 3.8255 4.0096 4.0096 4.4794 4.4794 4.9304 4.9304 5.1606 5.1606 5.4674 5.4674 5.7914 5.7914 5.9403 5.9403 6.1522 6.1522 6.3563 6.3563 8.1847 8.1847 8.3642 8.3642 9.3449 9.3449 9.4894 9.4894 10.0216 10.0216 10.2236 10.2236 10.5793 10.5793 10.7092 10.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5642-0.0000 ( 9700 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1096 -5.1083 -5.1052 -5.1002 -5.0903 -5.0881 -5.0801 -5.0787 -4.4502 -4.4404 -3.8659 -3.8625 -3.6880 -3.6787 -3.6290 -3.6026 -2.9226 -2.9223 -2.9123 -2.9100 -2.9060 -2.8966 -2.8737 -2.8701 -2.8484 -2.8459 -2.8169 -2.7991 -1.6571 -1.6449 -1.6315 -1.6233 -1.0238 -1.0096 -0.9940 -0.9832 -0.9460 -0.9403 0.3657 0.3693 1.2233 1.2271 1.5819 1.5844 2.6900 2.7016 3.5528 3.5560 4.0244 4.0582 4.4584 4.5161 4.9735 5.0918 5.2080 5.2471 5.4061 5.5966 5.6095 5.6712 5.9730 6.0248 6.1289 6.1912 6.4193 6.4195 7.7964 7.8423 8.7425 8.8326 9.2294 9.3880 9.6812 9.6925 9.9254 10.0098 10.2988 10.3133 10.4429 10.5367 10.8289 10.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1306 0.1461 ( 9725 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3258 -14.3258 -14.3059 -14.3059 -14.2947 -14.2947 -5.1180 -5.1162 -5.1063 -5.1031 -5.0933 -5.0913 -5.0830 -5.0815 -4.7388 -4.7357 -3.7559 -3.7354 -3.5942 -3.5779 -3.5305 -3.4992 -2.9769 -2.9765 -2.8916 -2.8909 -2.8714 -2.8703 -2.8333 -2.8215 -2.8012 -2.7942 -2.7894 -2.7706 -1.6426 -1.6149 -1.5995 -1.5919 -1.0247 -0.9856 -0.9581 -0.9443 -0.9182 -0.9116 0.2257 0.2416 1.6012 1.6171 1.8258 1.8308 2.8769 2.9058 3.2038 3.2186 3.3972 3.4717 4.0170 4.1270 4.4577 4.5885 4.6341 4.7596 5.2260 5.3204 5.4104 5.4700 5.9000 5.9898 6.1234 6.1988 6.5592 6.5798 8.3235 8.3848 9.2495 9.3508 9.5348 9.5872 9.7809 9.8431 9.9373 10.2139 10.5651 10.6922 11.0300 11.1311 11.2658 11.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1306 0.4384 ( 9704 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1172 -5.1159 -5.1035 -5.0999 -5.0872 -5.0843 -5.0813 -5.0801 -4.5242 -4.5207 -3.8348 -3.8169 -3.7192 -3.7026 -3.5420 -3.5148 -2.9751 -2.9741 -2.9208 -2.9129 -2.8795 -2.8759 -2.8521 -2.8442 -2.8379 -2.8255 -2.8116 -2.7977 -1.6650 -1.6372 -1.6276 -1.6005 -1.0469 -1.0081 -0.9836 -0.9672 -0.9446 -0.9269 0.3217 0.3369 1.1711 1.1832 1.7368 1.7530 2.7894 2.8164 3.5953 3.6454 3.9231 4.0203 4.3077 4.4309 4.7065 4.8409 4.9876 5.0509 5.3827 5.4962 5.6307 5.7373 5.8901 5.9138 6.1403 6.2214 6.4565 6.5256 7.7641 7.8199 8.6673 8.7673 9.3707 9.4645 9.6644 9.6891 9.8551 9.9642 10.2294 10.4177 10.6013 10.6772 10.9052 10.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4127 0.2923 ( 9700 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1096 -5.1083 -5.1052 -5.1002 -5.0903 -5.0881 -5.0801 -5.0787 -4.4502 -4.4404 -3.8659 -3.8625 -3.6880 -3.6787 -3.6290 -3.6026 -2.9226 -2.9223 -2.9123 -2.9100 -2.9060 -2.8966 -2.8738 -2.8701 -2.8484 -2.8459 -2.8169 -2.7991 -1.6571 -1.6449 -1.6315 -1.6233 -1.0238 -1.0096 -0.9940 -0.9832 -0.9460 -0.9403 0.3657 0.3693 1.2233 1.2271 1.5819 1.5844 2.6900 2.7016 3.5528 3.5560 4.0244 4.0582 4.4584 4.5161 4.9735 5.0918 5.2080 5.2471 5.4061 5.5966 5.6095 5.6712 5.9730 6.0248 6.1289 6.1912 6.4193 6.4195 7.7964 7.8423 8.7425 8.8326 9.2294 9.3880 9.6812 9.6925 9.9254 10.0098 10.2988 10.3133 10.4429 10.5367 10.8289 10.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4127 0.5846 ( 9672 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1086 -5.1086 -5.1044 -5.1044 -5.0865 -5.0865 -5.0815 -5.0815 -4.3910 -4.3910 -3.8322 -3.8322 -3.7169 -3.7169 -3.6869 -3.6869 -2.9203 -2.9203 -2.9192 -2.9192 -2.8905 -2.8905 -2.8597 -2.8597 -2.8572 -2.8572 -2.8386 -2.8386 -1.6493 -1.6493 -1.6379 -1.6379 -1.0123 -1.0123 -1.0001 -1.0001 -0.9550 -0.9550 0.4691 0.4691 1.4053 1.4053 1.4097 1.4097 2.7266 2.7266 4.1063 4.1063 4.1612 4.1612 4.4327 4.4327 4.8083 4.8083 4.8963 4.8963 5.1309 5.1309 5.6506 5.6506 5.7183 5.7183 6.1893 6.1893 6.3562 6.3562 7.7795 7.7795 8.8568 8.8568 9.8465 9.8465 9.9036 9.9036 10.2022 10.2022 10.4138 10.4138 10.6171 10.6172 10.9457 10.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4127 0.0000 ( 9747 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1095 -5.1095 -5.1004 -5.1004 -5.0931 -5.0931 -5.0760 -5.0760 -4.5124 -4.5124 -3.7695 -3.7695 -3.6724 -3.6724 -3.6343 -3.6343 -2.9254 -2.9254 -2.9120 -2.9120 -2.8992 -2.8992 -2.8748 -2.8748 -2.8415 -2.8415 -2.7942 -2.7942 -1.6527 -1.6527 -1.6200 -1.6200 -1.0192 -1.0192 -0.9781 -0.9781 -0.9455 -0.9455 0.3326 0.3326 1.0506 1.0506 1.8032 1.8032 2.8829 2.8829 3.2232 3.2232 3.2837 3.2837 4.7649 4.7649 5.3060 5.3060 5.4484 5.4484 5.5140 5.5140 5.8841 5.8841 6.2195 6.2195 6.3434 6.3434 6.5526 6.5526 7.7034 7.7034 8.8036 8.8036 9.1761 9.1761 9.2542 9.2542 9.9023 9.9023 10.0461 10.0461 10.4014 10.4014 10.6908 10.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4335-0.1461 ( 9704 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1172 -5.1159 -5.1035 -5.0999 -5.0872 -5.0843 -5.0813 -5.0801 -4.5242 -4.5207 -3.8348 -3.8168 -3.7191 -3.7026 -3.5421 -3.5148 -2.9751 -2.9741 -2.9208 -2.9129 -2.8795 -2.8759 -2.8521 -2.8442 -2.8379 -2.8255 -2.8116 -2.7977 -1.6650 -1.6372 -1.6276 -1.6005 -1.0469 -1.0081 -0.9836 -0.9672 -0.9446 -0.9269 0.3217 0.3369 1.1711 1.1832 1.7368 1.7529 2.7894 2.8164 3.5953 3.6454 3.9231 4.0203 4.3077 4.4309 4.7065 4.8409 4.9876 5.0509 5.3827 5.4962 5.6307 5.7373 5.8901 5.9138 6.1403 6.2213 6.4565 6.5256 7.7641 7.8199 8.6673 8.7673 9.3707 9.4645 9.6644 9.6891 9.8551 9.9642 10.2294 10.4177 10.6013 10.6772 10.9052 10.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4335-0.7307 ( 9690 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1171 -5.1162 -5.0991 -5.0922 -5.0860 -5.0829 -5.0772 -5.0771 -4.3394 -4.3324 -3.8420 -3.8233 -3.7574 -3.7391 -3.6519 -3.6285 -2.9699 -2.9687 -2.9487 -2.9384 -2.8871 -2.8863 -2.8698 -2.8617 -2.8524 -2.8491 -2.8162 -2.8059 -1.6718 -1.6565 -1.6392 -1.6187 -1.0520 -1.0246 -1.0027 -0.9800 -0.9678 -0.9477 0.3027 0.3184 0.7112 0.7235 1.7100 1.7296 2.8053 2.8322 3.9855 4.0207 4.2482 4.2626 4.4794 4.4939 4.9443 5.1201 5.2869 5.4436 5.4978 5.6830 5.8584 5.9677 6.1308 6.2541 6.3439 6.4255 6.6897 6.7715 7.8392 7.8938 8.5038 8.5809 8.9468 9.0588 9.0875 9.2322 9.3071 9.3515 9.9532 10.0795 10.2185 10.2544 10.5953 10.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1514 0.0000 ( 9695 PWs) bands (ev): -15.3458 -15.3458 -15.3370 -15.3370 -14.3258 -14.3258 -14.3060 -14.3059 -14.2947 -14.2947 -5.1239 -5.1229 -5.1039 -5.1037 -5.0899 -5.0878 -5.0838 -5.0837 -4.7808 -4.7793 -3.7628 -3.7521 -3.5960 -3.5920 -3.4529 -3.4193 -2.9988 -2.9986 -2.8898 -2.8818 -2.8787 -2.8783 -2.8203 -2.8170 -2.7914 -2.7793 -2.7682 -2.7666 -1.6656 -1.5988 -1.5856 -1.5776 -1.0710 -0.9691 -0.9352 -0.9234 -0.9148 -0.9068 0.2084 0.2344 1.4662 1.4890 2.1676 2.1719 3.0615 3.0616 3.1489 3.2491 3.4161 3.4374 3.7982 3.8845 4.2229 4.2781 4.5766 4.6013 4.8565 4.9139 5.2706 5.3054 6.0265 6.0616 6.5425 6.5882 6.6968 6.7518 8.3182 8.3593 8.8695 8.9727 9.3192 9.3253 10.1694 10.2018 10.3288 10.3304 10.6078 10.6307 10.9805 11.0938 11.1934 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1514 0.2923 ( 9698 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3258 -14.3257 -14.3060 -14.3059 -14.2947 -14.2947 -5.1229 -5.1217 -5.1044 -5.0984 -5.0855 -5.0836 -5.0813 -5.0804 -4.6390 -4.6388 -3.7761 -3.7642 -3.5977 -3.5964 -3.5545 -3.5224 -2.9990 -2.9987 -2.9203 -2.9136 -2.8799 -2.8798 -2.8335 -2.8284 -2.8117 -2.8096 -2.8028 -2.7803 -1.6826 -1.6132 -1.6052 -1.5862 -1.0852 -0.9915 -0.9557 -0.9401 -0.9306 -0.9306 0.1701 0.1973 1.0422 1.0498 2.0373 2.0893 3.1987 3.2012 3.2527 3.3118 3.5746 3.6915 4.2946 4.3259 4.5182 4.5558 5.1783 5.2170 5.2859 5.4231 5.5718 5.6470 5.7824 5.9090 6.2490 6.2941 6.5922 6.6103 8.0235 8.0322 8.6470 8.7214 9.1352 9.1497 9.8814 9.9726 10.1864 10.2668 10.2917 10.4696 10.6472 10.8034 10.8821 10.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1514-0.5846 ( 9682 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1219 -5.1214 -5.0997 -5.0934 -5.0832 -5.0817 -5.0791 -5.0767 -4.4205 -4.4198 -3.8930 -3.8870 -3.6830 -3.6581 -3.5528 -3.5491 -2.9991 -2.9989 -2.9486 -2.9453 -2.8824 -2.8811 -2.8530 -2.8482 -2.8346 -2.8343 -2.8177 -2.7956 -1.6757 -1.6545 -1.6185 -1.5967 -1.0499 -1.0388 -0.9839 -0.9556 -0.9506 -0.9394 0.2022 0.2063 0.6923 0.7017 1.8210 1.8766 3.0626 3.1937 3.6665 3.6751 4.2342 4.4441 4.5948 4.7364 4.7610 4.9167 4.9962 5.0338 5.5410 5.7180 5.8788 5.8820 5.9822 6.1643 6.2245 6.2776 6.7924 6.8004 7.5564 7.7192 7.9098 8.1344 9.1852 9.2271 9.3888 9.4160 9.8374 9.8614 9.9705 10.1046 10.4871 10.5459 10.6231 10.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2613-0.2923 ( 9720 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1088 -5.1088 -5.1038 -5.1038 -5.0848 -5.0848 -5.0832 -5.0832 -4.4300 -4.4300 -3.9290 -3.9290 -3.6518 -3.6518 -3.5992 -3.5992 -2.9184 -2.9184 -2.9142 -2.9142 -2.8970 -2.8970 -2.8875 -2.8875 -2.8299 -2.8299 -2.8092 -2.8092 -1.6520 -1.6520 -1.6245 -1.6245 -1.0195 -1.0195 -0.9853 -0.9853 -0.9361 -0.9361 0.3236 0.3236 1.3677 1.3677 1.4442 1.4442 2.6196 2.6196 3.8255 3.8255 4.0096 4.0096 4.4794 4.4794 4.9304 4.9304 5.1605 5.1605 5.4674 5.4674 5.7914 5.7914 5.9403 5.9403 6.1522 6.1522 6.3563 6.3563 8.1847 8.1847 8.3642 8.3642 9.3449 9.3449 9.4894 9.4894 10.0216 10.0216 10.2236 10.2236 10.5793 10.5793 10.7092 10.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2613-0.0000 ( 9700 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3058 -14.3058 -14.2947 -14.2947 -5.1096 -5.1083 -5.1052 -5.1002 -5.0903 -5.0881 -5.0801 -5.0787 -4.4502 -4.4404 -3.8659 -3.8625 -3.6880 -3.6787 -3.6290 -3.6026 -2.9226 -2.9223 -2.9123 -2.9100 -2.9060 -2.8966 -2.8737 -2.8701 -2.8484 -2.8459 -2.8169 -2.7991 -1.6571 -1.6449 -1.6315 -1.6233 -1.0238 -1.0096 -0.9940 -0.9832 -0.9460 -0.9403 0.3657 0.3693 1.2233 1.2271 1.5819 1.5844 2.6900 2.7016 3.5528 3.5560 4.0244 4.0582 4.4584 4.5161 4.9735 5.0918 5.2080 5.2471 5.4061 5.5966 5.6095 5.6712 5.9730 6.0248 6.1289 6.1912 6.4193 6.4195 7.7964 7.8423 8.7425 8.8326 9.2294 9.3880 9.6812 9.6925 9.9254 10.0098 10.2988 10.3133 10.4429 10.5367 10.8291 10.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0208-0.1461 ( 9704 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1172 -5.1159 -5.1035 -5.0999 -5.0872 -5.0843 -5.0813 -5.0801 -4.5242 -4.5207 -3.8348 -3.8168 -3.7191 -3.7026 -3.5421 -3.5148 -2.9751 -2.9741 -2.9208 -2.9129 -2.8795 -2.8759 -2.8521 -2.8442 -2.8379 -2.8255 -2.8116 -2.7977 -1.6650 -1.6372 -1.6276 -1.6005 -1.0469 -1.0081 -0.9836 -0.9672 -0.9446 -0.9269 0.3217 0.3369 1.1711 1.1832 1.7368 1.7529 2.7894 2.8164 3.5953 3.6454 3.9231 4.0203 4.3077 4.4309 4.7065 4.8409 4.9876 5.0509 5.3827 5.4962 5.6307 5.7373 5.8901 5.9138 6.1403 6.2213 6.4565 6.5256 7.7641 7.8199 8.6673 8.7673 9.3707 9.4646 9.6644 9.6891 9.8551 9.9642 10.2294 10.4177 10.6013 10.6772 10.9052 10.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0208-0.7307 ( 9690 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1171 -5.1162 -5.0991 -5.0922 -5.0860 -5.0829 -5.0772 -5.0771 -4.3394 -4.3324 -3.8420 -3.8233 -3.7574 -3.7391 -3.6519 -3.6285 -2.9699 -2.9687 -2.9487 -2.9384 -2.8871 -2.8863 -2.8698 -2.8617 -2.8524 -2.8491 -2.8162 -2.8059 -1.6718 -1.6565 -1.6392 -1.6187 -1.0520 -1.0246 -1.0027 -0.9800 -0.9678 -0.9477 0.3027 0.3184 0.7112 0.7235 1.7100 1.7296 2.8053 2.8322 3.9855 4.0207 4.2482 4.2626 4.4794 4.4939 4.9443 5.1201 5.2869 5.4436 5.4978 5.6830 5.8584 5.9677 6.1308 6.2541 6.3439 6.4255 6.6897 6.7715 7.8392 7.8938 8.5038 8.5809 8.9468 9.0588 9.0875 9.2322 9.3071 9.3515 9.9532 10.0795 10.2185 10.2544 10.5953 10.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8255-0.5846 ( 9676 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1218 -5.1218 -5.1006 -5.1006 -5.0871 -5.0871 -5.0782 -5.0782 -4.5620 -4.5620 -3.9415 -3.9415 -3.6406 -3.6406 -3.4272 -3.4272 -2.9988 -2.9988 -2.9211 -2.9211 -2.8803 -2.8803 -2.8341 -2.8341 -2.8255 -2.8255 -2.7809 -2.7809 -1.6605 -1.6605 -1.5867 -1.5867 -1.0434 -1.0434 -0.9375 -0.9375 -0.9280 -0.9280 0.3073 0.3073 1.1056 1.1056 1.9495 1.9495 2.8120 2.8120 3.5248 3.5248 3.6977 3.6977 4.3296 4.3296 4.7828 4.7828 4.9268 4.9268 5.3589 5.3589 5.9477 5.9477 6.0215 6.0215 6.1399 6.1399 6.4598 6.4598 8.0169 8.0169 8.5354 8.5354 8.9890 8.9890 9.2526 9.2526 9.6487 9.6487 9.9399 9.9399 11.2961 11.2962 11.3206 11.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8255-0.2923 ( 9682 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1219 -5.1214 -5.0997 -5.0934 -5.0832 -5.0817 -5.0791 -5.0767 -4.4205 -4.4198 -3.8930 -3.8870 -3.6829 -3.6581 -3.5528 -3.5492 -2.9991 -2.9989 -2.9486 -2.9453 -2.8824 -2.8811 -2.8530 -2.8482 -2.8346 -2.8343 -2.8177 -2.7956 -1.6757 -1.6545 -1.6185 -1.5967 -1.0499 -1.0388 -0.9839 -0.9556 -0.9506 -0.9394 0.2022 0.2063 0.6923 0.7017 1.8210 1.8766 3.0626 3.1937 3.6665 3.6751 4.2342 4.4441 4.5948 4.7364 4.7610 4.9167 4.9962 5.0338 5.5410 5.7180 5.8788 5.8820 5.9823 6.1643 6.2245 6.2776 6.7924 6.8004 7.5564 7.7192 7.9098 8.1344 9.1852 9.2271 9.3888 9.4160 9.8374 9.8614 9.9705 10.1046 10.4871 10.5459 10.6231 10.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8255-1.1691 ( 9620 PWs) bands (ev): -15.3457 -15.3457 -15.3370 -15.3370 -14.3257 -14.3257 -14.3059 -14.3059 -14.2947 -14.2947 -5.1215 -5.1215 -5.0882 -5.0882 -5.0798 -5.0798 -5.0794 -5.0794 -4.1801 -4.1801 -3.8324 -3.8324 -3.8314 -3.8314 -3.6516 -3.6516 -2.9992 -2.9992 -2.9706 -2.9706 -2.8830 -2.8830 -2.8764 -2.8764 -2.8466 -2.8466 -2.8220 -2.8220 -1.6600 -1.6600 -1.6373 -1.6373 -1.0193 -1.0193 -1.0077 -1.0077 -0.9717 -0.9717 0.1235 0.1235 0.3716 0.3716 1.7090 1.7090 3.7561 3.7561 4.0972 4.0972 4.5152 4.5152 4.7665 4.7665 4.8532 4.8532 5.1630 5.1630 5.2119 5.2119 6.0029 6.0029 6.3893 6.3893 6.5899 6.5899 7.2187 7.2187 7.5645 7.5645 8.1036 8.1036 9.2816 9.2816 9.2991 9.2992 9.6475 9.6475 9.7828 9.7828 9.9411 9.9411 10.2675 10.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3812 ev ! total energy = -610.57997894 Ry Harris-Foulkes estimate = -610.57997895 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.71417808 Ry hartree contribution = 141.92413213 Ry xc contribution = -201.71150488 Ry ewald contribution = -365.07842811 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 14 iterations Writing output data file Tl2CdSnTe4.save init_run : 10.42s CPU 6.00s WALL ( 1 calls) electrons : 321.68s CPU 185.38s WALL ( 1 calls) Called by init_run: wfcinit : 7.57s CPU 3.98s WALL ( 1 calls) potinit : 0.36s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 240.00s CPU 141.97s WALL ( 15 calls) sum_band : 66.28s CPU 35.37s WALL ( 15 calls) v_of_rho : 1.05s CPU 0.57s WALL ( 15 calls) v_h : 0.06s CPU 0.03s WALL ( 15 calls) v_xc : 1.00s CPU 0.54s WALL ( 15 calls) newd : 14.10s CPU 7.30s WALL ( 15 calls) mix_rho : 0.68s CPU 0.36s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.35s WALL ( 744 calls) cegterg : 230.92s CPU 137.11s WALL ( 360 calls) Called by sum_band: sum_band:bec : 10.86s CPU 5.51s WALL ( 360 calls) addusdens : 9.97s CPU 5.77s WALL ( 15 calls) Called by *egterg: h_psi : 161.10s CPU 90.28s WALL ( 1515 calls) s_psi : 13.90s CPU 7.80s WALL ( 1515 calls) g_psi : 0.13s CPU 0.08s WALL ( 1131 calls) cdiaghg : 42.44s CPU 30.07s WALL ( 1467 calls) cegterg:over : 7.04s CPU 4.51s WALL ( 1131 calls) cegterg:upda : 5.11s CPU 3.05s WALL ( 1131 calls) cegterg:last : 1.16s CPU 1.02s WALL ( 360 calls) cdiaghg:chol : 1.93s CPU 1.41s WALL ( 1467 calls) cdiaghg:inve : 1.12s CPU 0.81s WALL ( 1467 calls) cdiaghg:para : 2.52s CPU 1.82s WALL ( 2934 calls) Called by h_psi: h_psi:vloc : 135.04s CPU 75.92s WALL ( 1515 calls) h_psi:vnl : 25.80s CPU 14.23s WALL ( 1515 calls) add_vuspsi : 15.44s CPU 8.41s WALL ( 1515 calls) General routines calbec : 15.06s CPU 8.23s WALL ( 1875 calls) fft : 2.44s CPU 1.38s WALL ( 459 calls) ffts : 0.16s CPU 0.09s WALL ( 120 calls) fftw : 158.89s CPU 88.29s WALL ( 390564 calls) interpolate : 0.63s CPU 0.34s WALL ( 120 calls) Parallel routines fft_scatter : 110.80s CPU 61.67s WALL ( 391143 calls) PWSCF : 5m40.92s CPU 3m24.23s WALL This run was terminated on: 22: 9: 2 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=