Program PWSCF v.5.4.0 starts on 10Apr2017 at 16:59:21 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 68 29 9 3311 932 160 Max 69 30 10 3317 956 163 Sum 4951 2131 661 238615 67865 11663 bravais-lattice index = 14 lattice parameter (alat) = 13.0118 a.u. unit-cell volume = 1665.7078 (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)= 13.011848 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.263452 celldm(5)= -0.263452 celldm(6)= -0.473095 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.473095 0.881011 0.000000 ) a(3) = ( -0.263452 -0.440506 0.858224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.536991 0.582599 ) b(2) = ( 0.000000 1.135059 0.582599 ) b(3) = ( 0.000000 0.000000 1.165198 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 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 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Hg 12.00 200.59000 Hg( 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 0.2912994), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5825988), wk = 0.0156250 k( 4) = ( 0.0000000 0.2837648 0.1456497), wk = 0.0625000 k( 5) = ( 0.0000000 0.2837648 0.4369491), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5675297 -0.2912994), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5675297 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1342479 0.1456497), wk = 0.0625000 k( 9) = ( 0.2500000 0.1342479 0.4369491), wk = 0.0625000 k( 10) = ( 0.2500000 0.4180127 0.2912994), wk = 0.0625000 k( 11) = ( 0.2500000 0.4180127 0.5825988), wk = 0.0312500 k( 12) = ( 0.2500000 0.4180127 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4332818 -0.1456497), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4332818 -0.7282484), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1495170 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1495170 0.2912994), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1495170 -0.5825988), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2684957 -0.2912994), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2684957 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0152691 -0.1456497), wk = 0.0625000 k( 21) = ( -0.5000000 0.0152691 -0.7282484), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8360254 -0.5825988), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8360254 -0.2912994), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8360254 -1.1651975), 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: 238615 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 67865 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 240, 80) NL pseudopotentials 0.46 Mb ( 120, 252) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3312) G-vector shells 0.01 Mb ( 1579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 240, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.62 Mb ( 252, 2, 80) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 65.99438, renormalised to 66.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 11.3 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 = 1.88E-04, avg # of iterations = 5.5 total cpu time spent up to now is 31.9 secs total energy = -458.64654498 Ry Harris-Foulkes estimate = -458.72638354 Ry estimated scf accuracy < 0.12455938 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.0 total cpu time spent up to now is 43.8 secs total energy = -458.67334384 Ry Harris-Foulkes estimate = -458.71327443 Ry estimated scf accuracy < 0.06747791 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 53.7 secs total energy = -458.68766265 Ry Harris-Foulkes estimate = -458.69206816 Ry estimated scf accuracy < 0.01126295 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 4.5 total cpu time spent up to now is 66.6 secs total energy = -458.61891471 Ry Harris-Foulkes estimate = -458.74868709 Ry estimated scf accuracy < 7.97572188 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 3.4 total cpu time spent up to now is 78.4 secs total energy = -458.69152387 Ry Harris-Foulkes estimate = -458.69178299 Ry estimated scf accuracy < 0.00223482 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.8 total cpu time spent up to now is 87.8 secs total energy = -458.69168818 Ry Harris-Foulkes estimate = -458.69173867 Ry estimated scf accuracy < 0.00038102 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 98.5 secs total energy = -458.69134564 Ry Harris-Foulkes estimate = -458.69217455 Ry estimated scf accuracy < 0.04092627 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 108.8 secs total energy = -458.69175437 Ry Harris-Foulkes estimate = -458.69175767 Ry estimated scf accuracy < 0.00005951 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 117.6 secs total energy = -458.69175561 Ry Harris-Foulkes estimate = -458.69175633 Ry estimated scf accuracy < 0.00000956 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.1 total cpu time spent up to now is 128.6 secs total energy = -458.69174605 Ry Harris-Foulkes estimate = -458.69176756 Ry estimated scf accuracy < 0.00105875 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 139.0 secs total energy = -458.69175672 Ry Harris-Foulkes estimate = -458.69175678 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.6 total cpu time spent up to now is 149.0 secs total energy = -458.69175676 Ry Harris-Foulkes estimate = -458.69175676 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 2.7 total cpu time spent up to now is 158.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8507 PWs) bands (ev): -5.5556 -5.5556 -5.2669 -5.2669 -5.2498 -5.2498 -5.2354 -5.2354 -5.2197 -5.2197 -3.9481 -3.9481 -3.7876 -3.7876 -3.6561 -3.6561 -3.1566 -3.1566 -3.0130 -3.0130 -2.9876 -2.9876 -2.9454 -2.9454 -2.9075 -2.9075 -2.8853 -2.8853 -1.1565 -1.1565 -0.7237 -0.7237 -0.6432 -0.6432 0.8805 0.8805 0.8991 0.8991 1.0383 1.0383 1.5259 1.5259 2.5229 2.5229 2.5944 2.5944 2.8101 2.8101 2.9843 2.9843 3.1136 3.1136 3.7179 3.7179 3.7407 3.7407 3.9912 3.9912 5.3661 5.3661 6.0617 6.0617 6.2931 6.2931 6.4567 6.4567 8.8132 8.8132 9.2667 9.2667 9.8288 9.8288 9.8484 9.8484 10.3261 10.3261 10.9639 10.9640 11.1220 11.1221 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 0.2913 ( 8490 PWs) bands (ev): -5.4352 -5.4311 -5.2692 -5.2652 -5.2462 -5.2421 -5.2333 -5.2263 -5.2207 -5.2108 -4.0189 -4.0176 -3.8633 -3.8590 -3.7138 -3.6625 -3.1566 -3.1565 -3.0510 -3.0327 -3.0142 -3.0135 -2.9574 -2.9553 -2.9336 -2.9202 -2.9184 -2.8971 -1.1345 -0.9711 -0.7744 -0.7409 -0.6980 -0.5552 0.7351 0.7771 0.8746 0.9026 0.9966 1.0094 1.2322 1.2858 2.1131 2.1392 2.4665 2.4920 2.8170 2.8560 3.1465 3.1686 3.4552 3.4588 4.1671 4.1917 4.4524 4.4753 4.7184 4.7580 5.1030 5.1399 5.8389 5.9529 6.3524 6.5479 6.6261 6.6973 8.2887 8.3180 8.3872 8.5039 9.0917 9.1266 9.9393 9.9663 10.1028 10.1470 10.4641 10.4919 10.6967 10.7667 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 0.0000-0.5826 ( 8512 PWs) bands (ev): -5.2925 -5.2925 -5.2700 -5.2700 -5.2301 -5.2301 -5.2168 -5.2168 -5.2007 -5.2007 -4.2038 -4.2038 -3.9056 -3.9056 -3.6891 -3.6891 -3.1566 -3.1566 -3.0738 -3.0738 -3.0185 -3.0185 -2.9659 -2.9659 -2.9560 -2.9560 -2.9220 -2.9220 -0.9514 -0.9514 -0.7748 -0.7748 -0.5948 -0.5948 0.5362 0.5362 0.8688 0.8688 0.9717 0.9717 1.1789 1.1789 1.9267 1.9267 2.0775 2.0775 3.1838 3.1838 3.4255 3.4255 4.0923 4.0923 4.3148 4.3148 4.7617 4.7617 5.1440 5.1440 5.8804 5.8804 5.9844 5.9844 6.1635 6.1635 6.3899 6.3899 7.7179 7.7179 8.3506 8.3506 8.9043 8.9043 9.2092 9.2092 9.2210 9.2210 9.9915 9.9915 11.0122 11.0124 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 0.2838 0.1456 ( 8471 PWs) bands (ev): -5.4003 -5.3967 -5.2582 -5.2507 -5.2482 -5.2419 -5.2335 -5.2228 -5.2080 -5.1980 -4.0569 -4.0348 -3.8507 -3.8258 -3.7968 -3.7545 -3.1321 -3.1310 -3.0351 -3.0315 -3.0115 -3.0065 -2.9887 -2.9667 -2.9512 -2.9415 -2.9231 -2.9196 -1.0880 -0.9988 -0.8246 -0.7894 -0.6286 -0.5088 0.6304 0.7704 0.8778 0.9137 0.9971 1.0359 1.4163 1.4437 1.6992 1.7358 2.4347 2.4392 2.8938 2.9883 3.0228 3.0897 3.5911 3.6410 4.4137 4.4910 4.5493 4.6321 5.1014 5.2053 5.2745 5.3769 5.7262 5.8248 5.9565 6.0012 6.4692 6.5072 8.1041 8.1918 9.0925 9.1520 9.2588 9.3506 9.5300 9.6246 9.7178 9.9426 10.3907 10.6352 10.7779 10.9178 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 0.2838 0.4369 ( 8492 PWs) bands (ev): -5.3038 -5.2995 -5.2601 -5.2519 -5.2349 -5.2276 -5.2236 -5.2200 -5.1362 -5.1276 -4.1195 -4.0988 -4.0105 -3.9893 -3.8133 -3.7768 -3.1313 -3.1292 -3.0765 -3.0597 -3.0182 -3.0120 -2.9939 -2.9845 -2.9751 -2.9615 -2.9569 -2.9337 -1.0175 -0.9363 -0.8466 -0.8225 -0.5317 -0.4153 0.5342 0.6507 0.8331 0.8743 0.9582 1.0037 1.1331 1.2305 1.5673 1.6078 2.1361 2.1561 3.2932 3.3484 3.6494 3.6912 3.9535 4.0146 4.5849 4.6722 4.8032 4.8723 5.2502 5.3318 5.4877 5.6371 5.7541 5.7874 6.0496 6.1156 6.4632 6.5397 7.4732 7.5364 8.5365 8.6279 9.0348 9.0763 9.3784 9.5284 9.7473 9.8501 10.1771 10.3854 10.5596 10.5797 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 = 0.0000-0.5675-0.2913 ( 8474 PWs) bands (ev): -5.2909 -5.2909 -5.2496 -5.2496 -5.2310 -5.2310 -5.2254 -5.2254 -5.0439 -5.0439 -4.2540 -4.2540 -3.9147 -3.9147 -3.8734 -3.8734 -3.0671 -3.0671 -3.0600 -3.0600 -3.0428 -3.0428 -3.0257 -3.0257 -2.9749 -2.9749 -2.9519 -2.9519 -0.9689 -0.9689 -0.8562 -0.8562 -0.4426 -0.4426 0.6339 0.6339 0.7936 0.7936 0.9058 0.9058 1.3380 1.3380 1.4412 1.4412 2.0122 2.0122 3.5024 3.5024 3.5932 3.5932 4.2010 4.2010 4.6269 4.6269 4.9099 4.9099 5.3651 5.3651 5.7197 5.7197 5.8767 5.8767 6.1067 6.1067 6.3752 6.3752 7.8064 7.8064 8.1135 8.1135 9.2248 9.2248 9.3962 9.3962 9.8750 9.8750 10.0407 10.0407 10.5322 10.5323 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 = 0.0000-0.5675 0.0000 ( 8504 PWs) bands (ev): -5.2940 -5.2873 -5.2537 -5.2460 -5.2373 -5.2341 -5.2225 -5.2168 -5.0606 -5.0440 -4.2119 -4.2003 -3.9525 -3.9358 -3.9030 -3.8691 -3.0694 -3.0688 -3.0600 -3.0555 -3.0511 -3.0366 -3.0186 -3.0168 -2.9952 -2.9819 -2.9607 -2.9436 -0.9768 -0.9643 -0.8623 -0.8549 -0.4246 -0.4036 0.6046 0.6705 0.7474 0.8099 0.8594 0.9921 1.1990 1.2211 1.5665 1.5817 2.0388 2.0767 3.2268 3.2342 3.6082 3.6259 4.2621 4.2852 4.6707 4.8045 4.9935 5.1036 5.2788 5.3895 5.4756 5.5449 5.9724 6.0280 6.1374 6.1707 6.3385 6.3492 7.5223 7.6113 8.2563 8.3253 9.0854 9.2659 9.4984 9.5847 9.8563 9.9328 10.1644 10.2924 10.3942 10.4106 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 0.1342 0.1456 ( 8471 PWs) bands (ev): -5.4003 -5.3967 -5.2582 -5.2507 -5.2482 -5.2419 -5.2335 -5.2228 -5.2080 -5.1980 -4.0569 -4.0348 -3.8507 -3.8258 -3.7968 -3.7545 -3.1321 -3.1310 -3.0351 -3.0315 -3.0115 -3.0065 -2.9887 -2.9667 -2.9512 -2.9415 -2.9231 -2.9196 -1.0880 -0.9988 -0.8246 -0.7894 -0.6286 -0.5088 0.6304 0.7704 0.8778 0.9137 0.9971 1.0359 1.4163 1.4437 1.6992 1.7358 2.4347 2.4392 2.8938 2.9883 3.0228 3.0897 3.5911 3.6410 4.4137 4.4910 4.5493 4.6320 5.1014 5.2053 5.2745 5.3769 5.7262 5.8249 5.9565 6.0012 6.4692 6.5072 8.1041 8.1918 9.0924 9.1520 9.2588 9.3506 9.5300 9.6246 9.7178 9.9426 10.3908 10.6352 10.7779 10.9178 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 0.1342 0.4369 ( 8492 PWs) bands (ev): -5.3038 -5.2995 -5.2601 -5.2519 -5.2349 -5.2276 -5.2236 -5.2200 -5.1362 -5.1276 -4.1195 -4.0988 -4.0105 -3.9893 -3.8133 -3.7769 -3.1313 -3.1292 -3.0765 -3.0597 -3.0182 -3.0120 -2.9939 -2.9845 -2.9751 -2.9615 -2.9569 -2.9337 -1.0175 -0.9363 -0.8466 -0.8225 -0.5317 -0.4153 0.5342 0.6507 0.8331 0.8743 0.9582 1.0037 1.1331 1.2305 1.5673 1.6078 2.1361 2.1561 3.2932 3.3484 3.6494 3.6912 3.9535 4.0146 4.5849 4.6722 4.8033 4.8723 5.2502 5.3318 5.4877 5.6371 5.7541 5.7874 6.0496 6.1156 6.4632 6.5397 7.4732 7.5364 8.5365 8.6279 9.0348 9.0763 9.3784 9.5284 9.7473 9.8501 10.1771 10.3854 10.5596 10.5797 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 0.4180 0.2913 ( 8504 PWs) bands (ev): -5.2940 -5.2873 -5.2537 -5.2460 -5.2373 -5.2341 -5.2225 -5.2168 -5.0606 -5.0440 -4.2119 -4.2003 -3.9525 -3.9358 -3.9030 -3.8690 -3.0694 -3.0688 -3.0600 -3.0555 -3.0511 -3.0366 -3.0186 -3.0168 -2.9952 -2.9819 -2.9607 -2.9436 -0.9768 -0.9643 -0.8623 -0.8549 -0.4246 -0.4036 0.6046 0.6705 0.7474 0.8099 0.8594 0.9921 1.1990 1.2211 1.5665 1.5817 2.0388 2.0767 3.2268 3.2342 3.6082 3.6259 4.2621 4.2852 4.6707 4.8045 4.9935 5.1036 5.2788 5.3895 5.4756 5.5449 5.9724 6.0280 6.1374 6.1707 6.3385 6.3492 7.5223 7.6113 8.2563 8.3253 9.0854 9.2659 9.4984 9.5847 9.8563 9.9328 10.1644 10.2924 10.3942 10.4106 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 0.4180 0.5826 ( 8500 PWs) bands (ev): -5.2851 -5.2851 -5.2505 -5.2505 -5.2304 -5.2304 -5.2200 -5.2200 -5.0285 -5.0285 -4.1747 -4.1747 -3.9858 -3.9858 -3.9413 -3.9413 -3.0669 -3.0669 -3.0661 -3.0661 -3.0425 -3.0425 -3.0028 -3.0028 -3.0026 -3.0026 -2.9690 -2.9690 -0.9689 -0.9689 -0.8649 -0.8649 -0.3406 -0.3406 0.6771 0.6771 0.7522 0.7522 1.0640 1.0640 1.2586 1.2586 1.3273 1.3273 2.0742 2.0742 3.7746 3.7746 3.8098 3.8098 4.1327 4.1327 4.5721 4.5721 4.5776 4.5777 5.1464 5.1464 5.7127 5.7127 5.7679 5.7679 6.0502 6.0502 6.1974 6.1974 7.5310 7.5310 8.1307 8.1307 9.7057 9.7057 9.8852 9.8852 10.2738 10.2738 10.2739 10.2739 10.5517 10.5518 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 0.4180-0.0000 ( 8514 PWs) bands (ev): -5.2979 -5.2979 -5.2541 -5.2541 -5.2370 -5.2370 -5.2174 -5.2174 -5.0846 -5.0846 -4.1425 -4.1425 -3.9327 -3.9327 -3.8895 -3.8895 -3.0716 -3.0716 -3.0551 -3.0551 -3.0373 -3.0373 -3.0213 -3.0213 -2.9878 -2.9878 -2.9456 -2.9456 -0.9776 -0.9776 -0.8554 -0.8554 -0.4419 -0.4419 0.5997 0.5997 0.7084 0.7084 0.9165 0.9165 1.1803 1.1803 1.8689 1.8689 2.1363 2.1363 2.8770 2.8770 2.9836 2.9836 4.4884 4.4884 5.1039 5.1039 5.2412 5.2412 5.4431 5.4431 5.7608 5.7608 6.0624 6.0624 6.2818 6.2818 6.4405 6.4405 7.4072 7.4072 8.5797 8.5797 8.9065 8.9065 9.1441 9.1441 9.7635 9.7635 9.8259 9.8259 10.2429 10.2430 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 = 0.2500-0.4333-0.1456 ( 8492 PWs) bands (ev): -5.3038 -5.2995 -5.2601 -5.2519 -5.2349 -5.2276 -5.2236 -5.2200 -5.1362 -5.1276 -4.1195 -4.0988 -4.0105 -3.9893 -3.8133 -3.7768 -3.1313 -3.1292 -3.0765 -3.0597 -3.0182 -3.0120 -2.9939 -2.9845 -2.9751 -2.9615 -2.9569 -2.9337 -1.0175 -0.9363 -0.8466 -0.8225 -0.5317 -0.4153 0.5342 0.6507 0.8331 0.8743 0.9582 1.0037 1.1331 1.2305 1.5673 1.6078 2.1361 2.1561 3.2932 3.3484 3.6494 3.6912 3.9535 4.0146 4.5849 4.6722 4.8033 4.8723 5.2502 5.3318 5.4877 5.6371 5.7541 5.7874 6.0496 6.1156 6.4632 6.5397 7.4732 7.5364 8.5365 8.6279 9.0348 9.0763 9.3784 9.5284 9.7473 9.8501 10.1771 10.3854 10.5596 10.5797 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 = 0.2500-0.4333-0.7282 ( 8506 PWs) bands (ev): -5.2871 -5.2843 -5.2645 -5.2572 -5.2306 -5.2256 -5.2194 -5.2162 -4.9952 -4.9857 -4.1278 -4.1135 -4.0199 -4.0007 -3.9523 -3.9246 -3.1258 -3.1228 -3.1013 -3.0854 -3.0235 -3.0216 -3.0108 -2.9986 -2.9913 -2.9872 -2.9583 -2.9431 -0.9929 -0.9323 -0.8536 -0.8257 -0.4799 -0.3641 0.2873 0.3864 0.7619 0.8373 0.8565 0.8693 1.0729 1.1485 1.3506 1.3977 2.3103 2.3130 3.5788 3.6838 3.8598 3.9279 4.0971 4.1679 4.7024 4.8708 5.0352 5.2302 5.4155 5.5984 5.7870 5.8511 6.0776 6.2135 6.2368 6.4221 6.6409 6.7454 7.5224 7.5888 8.3461 8.4032 8.5509 8.6868 8.8904 9.0314 9.1642 9.3102 9.8202 9.9587 10.3602 10.3940 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 = 0.2500-0.1495 0.0000 ( 8490 PWs) bands (ev): -5.4352 -5.4311 -5.2692 -5.2652 -5.2462 -5.2421 -5.2333 -5.2263 -5.2207 -5.2108 -4.0189 -4.0176 -3.8633 -3.8590 -3.7138 -3.6624 -3.1566 -3.1565 -3.0510 -3.0327 -3.0142 -3.0135 -2.9574 -2.9553 -2.9336 -2.9202 -2.9184 -2.8971 -1.1345 -0.9711 -0.7744 -0.7409 -0.6980 -0.5552 0.7351 0.7771 0.8746 0.9026 0.9966 1.0094 1.2322 1.2858 2.1131 2.1392 2.4665 2.4920 2.8170 2.8560 3.1465 3.1686 3.4552 3.4588 4.1671 4.1917 4.4523 4.4753 4.7184 4.7580 5.1030 5.1399 5.8389 5.9529 6.3524 6.5479 6.6261 6.6973 8.2887 8.3180 8.3872 8.5039 9.0917 9.1266 9.9393 9.9663 10.1028 10.1470 10.4641 10.4919 10.6967 10.7667 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 = 0.2500-0.1495 0.2913 ( 8493 PWs) bands (ev): -5.3492 -5.3436 -5.2705 -5.2652 -5.2331 -5.2315 -5.2280 -5.2214 -5.1845 -5.1834 -4.0304 -4.0293 -3.9042 -3.8818 -3.7997 -3.7984 -3.1567 -3.1564 -3.0839 -3.0656 -3.0136 -3.0131 -2.9749 -2.9597 -2.9575 -2.9464 -2.9463 -2.9116 -1.0996 -0.8740 -0.7767 -0.7712 -0.7358 -0.5071 0.5240 0.6553 0.8157 0.8625 0.9030 0.9463 1.0626 1.1325 1.7392 1.7776 2.6684 2.7278 2.9617 2.9636 3.2464 3.2998 3.9186 3.9312 4.4914 4.4937 5.0980 5.1140 5.2129 5.3482 5.4088 5.5022 5.5879 5.6534 6.0140 6.2032 6.5808 6.5837 7.6571 7.6695 8.4976 8.5241 8.8919 8.9692 9.7197 9.7641 10.0574 10.0886 10.1921 10.3756 10.4879 10.5289 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 = 0.2500-0.1495-0.5826 ( 8490 PWs) bands (ev): -5.2955 -5.2840 -5.2705 -5.2697 -5.2282 -5.2279 -5.2177 -5.2177 -5.0746 -5.0717 -4.1573 -4.1465 -3.9671 -3.9326 -3.8267 -3.8182 -3.1568 -3.1566 -3.1066 -3.0936 -3.0190 -3.0150 -2.9922 -2.9887 -2.9673 -2.9654 -2.9568 -2.9267 -0.9857 -0.8933 -0.7926 -0.7775 -0.6420 -0.5153 0.2426 0.3639 0.7760 0.8563 0.8733 0.8913 1.0830 1.1293 1.4106 1.4229 2.6520 2.7155 3.3145 3.3261 3.8464 3.9947 4.1186 4.1854 4.6782 4.7892 4.8415 4.9670 5.3103 5.6094 5.7439 5.8123 5.9220 6.1558 6.2116 6.2316 6.6967 6.7144 7.3235 7.3293 7.7089 7.7817 9.1450 9.1917 9.3044 9.3123 9.5134 9.5699 10.0070 10.0215 10.4839 10.5551 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2685-0.2913 ( 8474 PWs) bands (ev): -5.2909 -5.2909 -5.2496 -5.2496 -5.2310 -5.2310 -5.2254 -5.2254 -5.0439 -5.0439 -4.2540 -4.2540 -3.9147 -3.9147 -3.8734 -3.8734 -3.0671 -3.0671 -3.0600 -3.0600 -3.0428 -3.0428 -3.0257 -3.0257 -2.9749 -2.9749 -2.9519 -2.9519 -0.9689 -0.9689 -0.8562 -0.8562 -0.4426 -0.4426 0.6339 0.6339 0.7936 0.7936 0.9058 0.9058 1.3380 1.3380 1.4412 1.4412 2.0122 2.0122 3.5024 3.5024 3.5932 3.5932 4.2010 4.2010 4.6269 4.6269 4.9099 4.9099 5.3651 5.3651 5.7197 5.7197 5.8767 5.8767 6.1067 6.1067 6.3753 6.3753 7.8065 7.8065 8.1135 8.1135 9.2248 9.2248 9.3962 9.3962 9.8750 9.8750 10.0407 10.0407 10.5323 10.5324 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 =-0.5000-0.2685 0.0000 ( 8504 PWs) bands (ev): -5.2940 -5.2873 -5.2537 -5.2460 -5.2373 -5.2341 -5.2225 -5.2168 -5.0606 -5.0440 -4.2119 -4.2003 -3.9525 -3.9358 -3.9030 -3.8691 -3.0694 -3.0688 -3.0600 -3.0555 -3.0511 -3.0366 -3.0186 -3.0168 -2.9952 -2.9819 -2.9607 -2.9436 -0.9768 -0.9643 -0.8623 -0.8549 -0.4246 -0.4036 0.6046 0.6705 0.7474 0.8099 0.8594 0.9921 1.1990 1.2211 1.5665 1.5817 2.0388 2.0767 3.2268 3.2342 3.6082 3.6259 4.2621 4.2852 4.6707 4.8045 4.9935 5.1036 5.2788 5.3895 5.4756 5.5449 5.9724 6.0279 6.1374 6.1707 6.3385 6.3492 7.5223 7.6113 8.2563 8.3253 9.0854 9.2659 9.4984 9.5847 9.8563 9.9328 10.1644 10.2924 10.3942 10.4106 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 0.0153-0.1456 ( 8492 PWs) bands (ev): -5.3038 -5.2995 -5.2601 -5.2519 -5.2349 -5.2276 -5.2236 -5.2200 -5.1362 -5.1276 -4.1195 -4.0988 -4.0105 -3.9893 -3.8133 -3.7768 -3.1313 -3.1292 -3.0765 -3.0597 -3.0182 -3.0120 -2.9939 -2.9845 -2.9751 -2.9615 -2.9569 -2.9337 -1.0175 -0.9363 -0.8466 -0.8225 -0.5317 -0.4153 0.5342 0.6507 0.8331 0.8743 0.9582 1.0037 1.1331 1.2305 1.5673 1.6078 2.1361 2.1561 3.2932 3.3484 3.6494 3.6912 3.9535 4.0146 4.5849 4.6722 4.8033 4.8723 5.2502 5.3318 5.4877 5.6371 5.7541 5.7874 6.0496 6.1156 6.4632 6.5397 7.4732 7.5364 8.5365 8.6279 9.0348 9.0763 9.3784 9.5284 9.7473 9.8501 10.1771 10.3854 10.5596 10.5797 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 0.0153-0.7282 ( 8506 PWs) bands (ev): -5.2871 -5.2843 -5.2645 -5.2572 -5.2306 -5.2256 -5.2194 -5.2162 -4.9952 -4.9857 -4.1278 -4.1135 -4.0200 -4.0007 -3.9523 -3.9246 -3.1258 -3.1228 -3.1013 -3.0854 -3.0235 -3.0216 -3.0108 -2.9986 -2.9913 -2.9872 -2.9583 -2.9431 -0.9929 -0.9323 -0.8536 -0.8257 -0.4799 -0.3641 0.2873 0.3864 0.7619 0.8373 0.8565 0.8693 1.0729 1.1485 1.3506 1.3977 2.3103 2.3130 3.5788 3.6838 3.8598 3.9279 4.0971 4.1679 4.7024 4.8708 5.0352 5.2302 5.4155 5.5984 5.7870 5.8510 6.0776 6.2135 6.2368 6.4221 6.6409 6.7454 7.5224 7.5888 8.3461 8.4032 8.5509 8.6868 8.8904 9.0314 9.1642 9.3102 9.8202 9.9587 10.3602 10.3940 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 =-0.5000-0.8360-0.5826 ( 8512 PWs) bands (ev): -5.2925 -5.2925 -5.2700 -5.2700 -5.2301 -5.2301 -5.2168 -5.2168 -5.2007 -5.2007 -4.2039 -4.2039 -3.9056 -3.9056 -3.6891 -3.6891 -3.1566 -3.1566 -3.0738 -3.0738 -3.0185 -3.0185 -2.9659 -2.9659 -2.9560 -2.9560 -2.9220 -2.9220 -0.9514 -0.9514 -0.7748 -0.7748 -0.5948 -0.5948 0.5362 0.5362 0.8688 0.8688 0.9717 0.9717 1.1789 1.1789 1.9267 1.9267 2.0775 2.0775 3.1838 3.1838 3.4255 3.4255 4.0923 4.0923 4.3148 4.3148 4.7617 4.7617 5.1440 5.1440 5.8804 5.8804 5.9844 5.9844 6.1635 6.1635 6.3899 6.3899 7.7179 7.7179 8.3506 8.3506 8.9043 8.9043 9.2092 9.2092 9.2210 9.2210 9.9915 9.9915 11.0119 11.0120 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 =-0.5000-0.8360-0.2913 ( 8490 PWs) bands (ev): -5.2955 -5.2840 -5.2705 -5.2697 -5.2282 -5.2279 -5.2177 -5.2177 -5.0746 -5.0717 -4.1574 -4.1465 -3.9671 -3.9326 -3.8267 -3.8182 -3.1568 -3.1566 -3.1066 -3.0936 -3.0190 -3.0150 -2.9922 -2.9887 -2.9673 -2.9654 -2.9568 -2.9267 -0.9857 -0.8933 -0.7926 -0.7775 -0.6420 -0.5153 0.2426 0.3639 0.7760 0.8563 0.8733 0.8913 1.0830 1.1293 1.4106 1.4229 2.6520 2.7155 3.3145 3.3261 3.8464 3.9947 4.1186 4.1854 4.6782 4.7892 4.8415 4.9670 5.3103 5.6094 5.7439 5.8123 5.9220 6.1558 6.2116 6.2316 6.6967 6.7144 7.3235 7.3293 7.7090 7.7817 9.1450 9.1917 9.3044 9.3123 9.5134 9.5699 10.0070 10.0215 10.4839 10.5551 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8360-1.1652 ( 8438 PWs) bands (ev): -5.2812 -5.2812 -5.2711 -5.2711 -5.2217 -5.2217 -5.2196 -5.2196 -4.9120 -4.9120 -4.0935 -4.0935 -4.0923 -4.0923 -3.9051 -3.9051 -3.1569 -3.1569 -3.1213 -3.1213 -3.0223 -3.0223 -3.0155 -3.0155 -2.9792 -2.9792 -2.9525 -2.9525 -0.9021 -0.9021 -0.8296 -0.8296 -0.5541 -0.5541 0.0238 0.0238 0.7434 0.7434 0.8588 0.8588 1.0858 1.0858 1.2022 1.2022 3.2848 3.2848 3.6820 3.6820 4.0962 4.0962 4.1255 4.1255 4.7396 4.7396 5.0789 5.0789 5.1444 5.1444 6.0324 6.0324 6.2907 6.2907 6.4992 6.4992 7.1079 7.1079 7.3743 7.3743 7.6904 7.6904 9.1726 9.1726 9.3057 9.3057 9.7730 9.7731 9.8408 9.8408 9.9038 9.9038 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 0.9993 0.9993 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 7.2075 ev ! total energy = -458.69175676 Ry Harris-Foulkes estimate = -458.69175676 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.79537610 Ry hartree contribution = 89.36175915 Ry xc contribution = -169.31715528 Ry ewald contribution = -284.94098415 Ry smearing contrib. (-TS) = -0.00000037 Ry convergence has been achieved in 13 iterations Writing output data file Tl2HgGeTe4.save init_run : 9.13s CPU 4.94s WALL ( 1 calls) electrons : 261.52s CPU 148.81s WALL ( 1 calls) Called by init_run: wfcinit : 6.64s CPU 3.48s WALL ( 1 calls) potinit : 0.44s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 207.79s CPU 119.83s WALL ( 14 calls) sum_band : 44.94s CPU 24.00s WALL ( 14 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.49s CPU 0.24s WALL ( 14 calls) newd : 7.95s CPU 4.56s WALL ( 14 calls) mix_rho : 0.44s CPU 0.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.26s WALL ( 696 calls) cegterg : 201.15s CPU 116.35s WALL ( 336 calls) Called by sum_band: sum_band:bec : 8.82s CPU 4.51s WALL ( 336 calls) addusdens : 3.67s CPU 2.27s WALL ( 14 calls) Called by *egterg: h_psi : 141.39s CPU 78.29s WALL ( 1414 calls) s_psi : 9.18s CPU 4.95s WALL ( 1414 calls) g_psi : 0.10s CPU 0.06s WALL ( 1054 calls) cdiaghg : 40.99s CPU 26.94s WALL ( 1366 calls) cegterg:over : 6.15s CPU 3.69s WALL ( 1054 calls) cegterg:upda : 4.14s CPU 2.38s WALL ( 1054 calls) cegterg:last : 1.00s CPU 0.77s WALL ( 336 calls) cdiaghg:chol : 1.72s CPU 1.15s WALL ( 1366 calls) cdiaghg:inve : 1.09s CPU 0.72s WALL ( 1366 calls) cdiaghg:para : 2.07s CPU 1.54s WALL ( 2732 calls) Called by h_psi: h_psi:vloc : 121.03s CPU 67.30s WALL ( 1414 calls) h_psi:vnl : 20.25s CPU 10.90s WALL ( 1414 calls) add_vuspsi : 12.13s CPU 6.50s WALL ( 1414 calls) General routines calbec : 11.42s CPU 6.05s WALL ( 1750 calls) fft : 1.53s CPU 0.79s WALL ( 428 calls) ffts : 0.11s CPU 0.07s WALL ( 112 calls) fftw : 139.67s CPU 77.01s WALL ( 336540 calls) interpolate : 0.38s CPU 0.21s WALL ( 112 calls) Parallel routines fft_scatter : 97.88s CPU 53.58s WALL ( 337080 calls) PWSCF : 4m38.11s CPU 2m43.39s WALL This run was terminated on: 17: 2: 5 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=