Program PWSCF v.5.4.0 starts on 28Mar2017 at 17: 4:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 64 29 9 3032 934 162 Max 65 30 10 3040 967 166 Sum 4679 2155 675 218611 68577 11769 bravais-lattice index = 14 lattice parameter (alat) = 12.6233 a.u. unit-cell volume = 1526.4237 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.623271 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.270599 celldm(5)= -0.270599 celldm(6)= -0.458802 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.458802 0.888538 0.000000 ) a(3) = ( -0.270599 -0.444269 0.854050 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.516356 0.585446 ) b(2) = ( 0.000000 1.125444 0.585446 ) b(3) = ( 0.000000 0.000000 1.170892 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) Sn 14.00 118.71000 Sn( 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 0.2927230), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5854459), wk = 0.0156250 k( 4) = ( 0.0000000 0.2813609 0.1463615), wk = 0.0625000 k( 5) = ( 0.0000000 0.2813609 0.4390844), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5627219 -0.2927230), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5627219 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1290890 0.1463615), wk = 0.0625000 k( 9) = ( 0.2500000 0.1290890 0.4390844), wk = 0.0625000 k( 10) = ( 0.2500000 0.4104500 0.2927230), wk = 0.0625000 k( 11) = ( 0.2500000 0.4104500 0.5854459), wk = 0.0312500 k( 12) = ( 0.2500000 0.4104500 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4336328 -0.1463615), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4336328 -0.7318074), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1522719 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1522719 0.2927230), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1522719 -0.5854459), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2581781 -0.2927230), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2581781 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0231829 -0.1463615), wk = 0.0625000 k( 21) = ( -0.5000000 0.0231829 -0.7318074), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8208999 -0.5854459), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8208999 -0.2927230), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8208999 -1.1708919), 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: 218611 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 68577 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 248, 82) NL pseudopotentials 0.36 Mb ( 124, 192) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 3037) G-vector shells 0.01 Mb ( 1443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 248, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 67.96086, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 10.0 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 = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 37.3 secs total energy = -463.70477402 Ry Harris-Foulkes estimate = -463.94311254 Ry estimated scf accuracy < 0.33640791 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 3.4 total cpu time spent up to now is 51.3 secs total energy = -463.78219852 Ry Harris-Foulkes estimate = -463.92177015 Ry estimated scf accuracy < 0.25551981 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.7 secs total energy = -463.84372679 Ry Harris-Foulkes estimate = -463.84605059 Ry estimated scf accuracy < 0.00531204 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 7.5 total cpu time spent up to now is 82.2 secs total energy = -463.84558741 Ry Harris-Foulkes estimate = -463.84597539 Ry estimated scf accuracy < 0.00083540 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.2 total cpu time spent up to now is 95.9 secs total energy = -463.84577650 Ry Harris-Foulkes estimate = -463.84583621 Ry estimated scf accuracy < 0.00011862 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.1 total cpu time spent up to now is 107.8 secs total energy = -463.84581322 Ry Harris-Foulkes estimate = -463.84581342 Ry estimated scf accuracy < 0.00000439 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 4.7 total cpu time spent up to now is 124.7 secs total energy = -463.84581635 Ry Harris-Foulkes estimate = -463.84581711 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 3.3 total cpu time spent up to now is 136.8 secs total energy = -463.84581661 Ry Harris-Foulkes estimate = -463.84581659 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.1 total cpu time spent up to now is 151.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8619 PWs) bands (ev): -24.0828 -24.0828 -24.0279 -24.0279 -16.4058 -16.4058 -16.4056 -16.4056 -15.3993 -15.3993 -15.3634 -15.3634 -15.3631 -15.3631 -7.9592 -7.9592 -7.7332 -7.7332 -7.5655 -7.5655 -7.5135 -7.5135 -7.4282 -7.4282 -7.3335 -7.3335 -7.3087 -7.3087 -6.3254 -6.3254 -6.0987 -6.0987 -6.0952 -6.0952 -1.6116 -1.6116 -1.4143 -1.4143 -0.8335 -0.8335 0.1880 0.1880 0.3537 0.3537 0.3540 0.3540 1.6843 1.6843 1.7366 1.7366 2.3456 2.3456 2.3661 2.3661 3.3894 3.3894 3.4184 3.4184 4.2991 4.2991 4.8817 4.8817 4.9417 4.9417 5.3176 5.3176 5.4511 5.4511 6.9758 6.9758 8.4289 8.4289 9.8068 9.8068 10.2452 10.2452 10.3403 10.3403 10.4127 10.4127 11.2906 11.2906 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 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 0.2927 ( 8550 PWs) bands (ev): -24.0827 -24.0827 -24.0280 -24.0280 -16.4058 -16.4058 -16.4056 -16.4056 -15.3993 -15.3992 -15.3634 -15.3633 -15.3631 -15.3631 -7.9722 -7.9699 -7.8049 -7.8029 -7.5913 -7.5846 -7.5540 -7.5518 -7.4265 -7.4264 -7.3422 -7.3416 -7.0743 -7.0741 -6.3196 -6.3182 -6.1995 -6.1966 -6.0847 -6.0834 -1.6584 -1.5923 -1.4339 -1.4258 -0.9385 -0.8606 0.1346 0.1627 0.3121 0.3300 0.3398 0.3463 1.4838 1.4891 1.9400 1.9532 2.3329 2.3345 2.7740 2.7921 3.4229 3.4282 3.8022 3.8270 4.3838 4.3847 4.6086 4.6199 4.6925 4.8126 4.8948 5.0419 5.3939 5.3959 7.4872 7.5003 8.1616 8.1864 9.2453 9.3073 10.1702 10.1870 10.2723 10.3059 10.7067 10.7432 10.7496 10.8584 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 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 0.0000-0.5854 ( 8576 PWs) bands (ev): -24.0826 -24.0826 -24.0280 -24.0280 -16.4058 -16.4058 -16.4055 -16.4055 -15.3991 -15.3991 -15.3633 -15.3633 -15.3631 -15.3631 -7.9827 -7.9827 -7.8692 -7.8692 -7.5965 -7.5965 -7.5563 -7.5563 -7.4236 -7.4236 -7.3413 -7.3413 -6.8515 -6.8515 -6.3693 -6.3693 -6.2980 -6.2980 -6.0714 -6.0714 -1.6346 -1.6346 -1.4485 -1.4485 -0.9505 -0.9505 0.1062 0.1062 0.2872 0.2872 0.3323 0.3323 1.3444 1.3444 2.2538 2.2538 2.3178 2.3178 3.3466 3.3466 3.4914 3.4914 3.7194 3.7194 4.3770 4.3770 4.4885 4.4885 4.5157 4.5157 5.0162 5.0162 5.2973 5.2973 7.6121 7.6121 8.1969 8.1969 8.7991 8.7991 10.0886 10.0886 10.2380 10.2380 10.6464 10.6464 10.8421 10.8421 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 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 0.2814 0.1464 ( 8551 PWs) bands (ev): -24.0748 -24.0748 -24.0360 -24.0360 -16.4058 -16.4058 -16.4055 -16.4055 -15.3992 -15.3992 -15.3632 -15.3631 -15.3631 -15.3630 -7.9054 -7.9025 -7.7619 -7.7596 -7.5897 -7.5792 -7.5450 -7.5391 -7.4603 -7.4564 -7.4292 -7.4280 -7.0705 -7.0682 -6.3763 -6.3743 -6.1394 -6.1383 -6.1250 -6.1234 -1.6081 -1.5800 -1.4888 -1.4589 -0.9044 -0.8572 0.0318 0.1174 0.1956 0.2292 0.4062 0.4222 1.3868 1.3970 2.1571 2.2126 2.4427 2.4645 2.6926 2.7705 3.7502 3.8531 3.8981 3.9571 4.1908 4.2092 4.3169 4.3526 4.7631 4.7860 5.0607 5.0903 5.2377 5.2526 7.6246 7.6303 8.0070 8.0193 9.6066 9.6792 9.8287 9.8555 10.1539 10.2074 10.7308 10.7952 10.8716 10.9975 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 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 0.2814 0.4391 ( 8581 PWs) bands (ev): -24.0747 -24.0747 -24.0361 -24.0361 -16.4058 -16.4057 -16.4054 -16.4054 -15.3991 -15.3991 -15.3632 -15.3631 -15.3631 -15.3630 -7.9205 -7.9177 -7.8174 -7.8152 -7.6039 -7.5959 -7.5630 -7.5599 -7.4513 -7.4487 -7.4194 -7.4172 -6.8718 -6.8701 -6.3696 -6.3667 -6.2594 -6.2567 -6.1246 -6.1229 -1.6332 -1.6063 -1.5021 -1.4731 -0.9386 -0.8898 0.0435 0.1210 0.1795 0.2153 0.3853 0.4005 1.2406 1.2501 2.1873 2.2393 2.6032 2.6457 3.0012 3.0467 3.7614 3.8785 3.9930 4.0812 4.3071 4.3413 4.4376 4.5090 4.5437 4.5833 5.0137 5.0289 5.1354 5.1519 7.3169 7.3219 8.3109 8.3412 9.1171 9.1812 9.5414 9.5868 10.0091 10.0896 10.5267 10.6011 10.9845 11.0407 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 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 = 0.0000-0.5627-0.2927 ( 8554 PWs) bands (ev): -24.0555 -24.0555 -24.0555 -24.0555 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8090 -7.8090 -7.7986 -7.7986 -7.5826 -7.5826 -7.5610 -7.5610 -7.5068 -7.5068 -7.4997 -7.4997 -6.8448 -6.8448 -6.4681 -6.4681 -6.1766 -6.1766 -6.1661 -6.1661 -1.5859 -1.5859 -1.5381 -1.5381 -0.8828 -0.8828 0.0048 0.0048 0.1850 0.1850 0.4111 0.4111 1.1741 1.1741 2.4254 2.4254 2.4558 2.4558 3.4102 3.4102 3.8803 3.8803 4.0956 4.0956 4.2102 4.2102 4.5088 4.5088 4.5680 4.5680 4.9390 4.9390 5.1076 5.1076 7.4933 7.4933 7.8018 7.8018 9.3380 9.3380 9.4769 9.4769 10.3335 10.3335 10.5636 10.5636 10.9795 10.9795 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 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 = 0.0000-0.5627 0.0000 ( 8562 PWs) bands (ev): -24.0555 -24.0555 -24.0554 -24.0554 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8145 -7.8101 -7.7971 -7.7960 -7.5935 -7.5907 -7.5583 -7.5558 -7.5157 -7.5141 -7.4820 -7.4809 -6.8549 -6.8517 -6.4557 -6.4528 -6.1829 -6.1827 -6.1693 -6.1686 -1.5963 -1.5762 -1.5491 -1.5321 -0.8902 -0.8812 0.0101 0.0173 0.1854 0.1883 0.4108 0.4151 1.2129 1.2239 2.3715 2.3725 2.4368 2.4477 3.3004 3.3361 3.8928 3.9346 3.9715 3.9957 4.2679 4.2857 4.4676 4.4875 4.7419 4.7787 4.9435 4.9634 5.1141 5.1198 7.3015 7.3250 8.0830 8.0970 9.1907 9.2077 9.2957 9.3081 10.1363 10.1749 10.5729 10.6558 11.0179 11.0248 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 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 0.1291 0.1464 ( 8551 PWs) bands (ev): -24.0748 -24.0748 -24.0360 -24.0360 -16.4058 -16.4058 -16.4055 -16.4055 -15.3992 -15.3992 -15.3632 -15.3631 -15.3631 -15.3630 -7.9054 -7.9025 -7.7619 -7.7596 -7.5897 -7.5792 -7.5450 -7.5391 -7.4603 -7.4564 -7.4292 -7.4280 -7.0705 -7.0682 -6.3763 -6.3743 -6.1394 -6.1383 -6.1250 -6.1234 -1.6081 -1.5800 -1.4888 -1.4589 -0.9044 -0.8572 0.0318 0.1174 0.1956 0.2292 0.4062 0.4222 1.3868 1.3970 2.1571 2.2126 2.4427 2.4645 2.6926 2.7705 3.7502 3.8531 3.8981 3.9571 4.1908 4.2092 4.3169 4.3526 4.7631 4.7860 5.0607 5.0903 5.2377 5.2526 7.6246 7.6303 8.0071 8.0193 9.6066 9.6792 9.8287 9.8555 10.1539 10.2074 10.7308 10.7952 10.8716 10.9975 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 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 0.1291 0.4391 ( 8581 PWs) bands (ev): -24.0747 -24.0747 -24.0361 -24.0361 -16.4058 -16.4057 -16.4054 -16.4054 -15.3991 -15.3991 -15.3632 -15.3631 -15.3631 -15.3630 -7.9205 -7.9177 -7.8175 -7.8152 -7.6039 -7.5959 -7.5630 -7.5599 -7.4513 -7.4487 -7.4194 -7.4172 -6.8718 -6.8701 -6.3696 -6.3667 -6.2594 -6.2566 -6.1246 -6.1229 -1.6332 -1.6063 -1.5021 -1.4731 -0.9386 -0.8898 0.0435 0.1210 0.1795 0.2153 0.3853 0.4005 1.2406 1.2501 2.1873 2.2393 2.6032 2.6456 3.0012 3.0467 3.7614 3.8785 3.9930 4.0812 4.3071 4.3413 4.4376 4.5090 4.5437 4.5833 5.0137 5.0289 5.1354 5.1519 7.3169 7.3219 8.3109 8.3412 9.1171 9.1812 9.5414 9.5868 10.0091 10.0896 10.5267 10.6011 10.9845 11.0408 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 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 0.4104 0.2927 ( 8562 PWs) bands (ev): -24.0555 -24.0555 -24.0554 -24.0554 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8145 -7.8101 -7.7971 -7.7960 -7.5935 -7.5907 -7.5583 -7.5558 -7.5157 -7.5141 -7.4820 -7.4809 -6.8549 -6.8517 -6.4558 -6.4528 -6.1828 -6.1826 -6.1694 -6.1687 -1.5963 -1.5762 -1.5491 -1.5321 -0.8902 -0.8812 0.0101 0.0173 0.1854 0.1883 0.4108 0.4151 1.2129 1.2239 2.3716 2.3726 2.4368 2.4476 3.3004 3.3361 3.8928 3.9346 3.9715 3.9957 4.2679 4.2857 4.4676 4.4875 4.7419 4.7788 4.9435 4.9634 5.1141 5.1198 7.3015 7.3249 8.0830 8.0970 9.1907 9.2077 9.2957 9.3081 10.1363 10.1749 10.5729 10.6558 11.0179 11.0248 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 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 0.4104 0.5854 ( 8556 PWs) bands (ev): -24.0555 -24.0555 -24.0554 -24.0554 -16.4058 -16.4058 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8227 -7.8227 -7.7954 -7.7954 -7.6184 -7.6184 -7.5642 -7.5642 -7.4915 -7.4915 -7.4908 -7.4908 -6.7730 -6.7730 -6.4255 -6.4255 -6.2215 -6.2215 -6.2160 -6.2160 -1.5751 -1.5751 -1.5491 -1.5491 -0.8639 -0.8639 0.0134 0.0134 0.1897 0.1897 0.4242 0.4242 1.2599 1.2599 2.3268 2.3268 2.3389 2.3389 3.2800 3.2800 3.8803 3.8803 4.2595 4.2596 4.3424 4.3424 4.4706 4.4707 4.5966 4.5966 4.9186 4.9186 5.0484 5.0484 7.5250 7.5250 8.0872 8.0872 8.9608 8.9608 8.9984 8.9984 10.1112 10.1112 10.7829 10.7829 10.9505 10.9505 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 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 0.4104-0.0000 ( 8590 PWs) bands (ev): -24.0556 -24.0556 -24.0553 -24.0553 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3630 -15.3630 -15.3629 -15.3629 -7.8081 -7.8081 -7.7952 -7.7952 -7.5668 -7.5668 -7.5517 -7.5517 -7.5329 -7.5329 -7.4610 -7.4610 -6.9400 -6.9400 -6.4616 -6.4616 -6.1513 -6.1513 -6.1413 -6.1413 -1.6018 -1.6018 -1.5333 -1.5333 -0.9115 -0.9115 0.0300 0.0300 0.1885 0.1885 0.4056 0.4056 1.2641 1.2641 2.4232 2.4232 2.4361 2.4361 3.1451 3.1451 3.7428 3.7428 3.9895 3.9895 4.3307 4.3307 4.4882 4.4882 4.9839 4.9839 5.0582 5.0582 5.1880 5.1880 7.0177 7.0177 8.4535 8.4535 9.2488 9.2488 9.4607 9.4607 9.6808 9.6808 10.7983 10.7983 11.0984 11.0984 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 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 = 0.2500-0.4336-0.1464 ( 8581 PWs) bands (ev): -24.0747 -24.0747 -24.0361 -24.0361 -16.4058 -16.4057 -16.4054 -16.4054 -15.3991 -15.3991 -15.3632 -15.3631 -15.3631 -15.3630 -7.9205 -7.9177 -7.8175 -7.8153 -7.6039 -7.5958 -7.5630 -7.5599 -7.4513 -7.4487 -7.4194 -7.4172 -6.8718 -6.8701 -6.3696 -6.3667 -6.2593 -6.2565 -6.1248 -6.1230 -1.6332 -1.6063 -1.5021 -1.4731 -0.9386 -0.8898 0.0435 0.1210 0.1795 0.2153 0.3853 0.4005 1.2406 1.2501 2.1873 2.2393 2.6032 2.6456 3.0012 3.0467 3.7614 3.8785 3.9930 4.0811 4.3071 4.3413 4.4376 4.5090 4.5437 4.5833 5.0137 5.0289 5.1354 5.1519 7.3169 7.3220 8.3109 8.3411 9.1171 9.1812 9.5414 9.5868 10.0091 10.0896 10.5267 10.6011 10.9845 11.0407 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 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 = 0.2500-0.4336-0.7318 ( 8584 PWs) bands (ev): -24.0746 -24.0746 -24.0362 -24.0362 -16.4057 -16.4057 -16.4054 -16.4054 -15.3990 -15.3990 -15.3631 -15.3631 -15.3630 -15.3630 -7.9386 -7.9362 -7.8064 -7.8040 -7.6176 -7.6105 -7.5655 -7.5636 -7.4415 -7.4368 -7.4195 -7.4178 -6.8630 -6.8619 -6.3687 -6.3667 -6.1973 -6.1912 -6.1734 -6.1685 -1.6654 -1.6398 -1.5133 -1.4841 -0.9982 -0.9484 0.0540 0.1109 0.1749 0.1968 0.3623 0.3787 1.0103 1.0143 2.4611 2.5024 2.8890 2.9282 3.2137 3.2511 3.5710 3.6266 4.0556 4.0883 4.2135 4.3162 4.3719 4.5246 4.8239 4.8571 5.0234 5.0952 5.1738 5.1874 7.3977 7.4311 7.9992 8.0564 9.0137 9.0710 9.2620 9.2864 9.7407 9.8244 10.5172 10.6978 10.9627 10.9805 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 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 = 0.2500-0.1523 0.0000 ( 8550 PWs) bands (ev): -24.0827 -24.0827 -24.0280 -24.0280 -16.4058 -16.4058 -16.4056 -16.4056 -15.3993 -15.3992 -15.3634 -15.3633 -15.3631 -15.3631 -7.9722 -7.9699 -7.8049 -7.8029 -7.5913 -7.5846 -7.5540 -7.5518 -7.4265 -7.4264 -7.3422 -7.3416 -7.0743 -7.0741 -6.3196 -6.3182 -6.1994 -6.1965 -6.0848 -6.0836 -1.6584 -1.5923 -1.4339 -1.4257 -0.9385 -0.8606 0.1346 0.1627 0.3121 0.3300 0.3398 0.3463 1.4838 1.4891 1.9400 1.9532 2.3328 2.3344 2.7740 2.7922 3.4228 3.4282 3.8021 3.8270 4.3838 4.3847 4.6086 4.6199 4.6925 4.8127 4.8948 5.0419 5.3939 5.3959 7.4872 7.5003 8.1616 8.1864 9.2453 9.3073 10.1702 10.1870 10.2723 10.3059 10.7067 10.7432 10.7496 10.8584 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 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 = 0.2500-0.1523 0.2927 ( 8587 PWs) bands (ev): -24.0826 -24.0826 -24.0280 -24.0280 -16.4058 -16.4057 -16.4056 -16.4055 -15.3992 -15.3991 -15.3634 -15.3633 -15.3631 -15.3630 -7.9860 -7.9827 -7.8112 -7.8104 -7.6262 -7.6211 -7.5584 -7.5572 -7.4241 -7.4240 -7.3483 -7.3446 -6.9721 -6.9716 -6.3039 -6.3025 -6.1984 -6.1952 -6.1335 -6.1318 -1.6876 -1.5946 -1.4497 -1.4377 -1.0282 -0.9156 0.0978 0.1359 0.3015 0.3028 0.3188 0.3197 1.2247 1.2337 2.1902 2.2031 2.7139 2.7498 2.8133 2.8144 3.6434 3.7056 3.8939 3.9064 4.3780 4.4430 4.4830 4.5165 4.6783 4.7423 4.8957 4.9192 5.0897 5.1654 7.6670 7.6750 8.0637 8.0963 9.2413 9.2981 9.8354 9.9241 10.1559 10.1777 10.2209 10.3080 11.0447 11.0481 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 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 = 0.2500-0.1523-0.5854 ( 8594 PWs) bands (ev): -24.0825 -24.0825 -24.0281 -24.0281 -16.4057 -16.4057 -16.4055 -16.4055 -15.3990 -15.3990 -15.3633 -15.3633 -15.3630 -15.3630 -7.9986 -7.9959 -7.8371 -7.8369 -7.6307 -7.6306 -7.5597 -7.5578 -7.4207 -7.4207 -7.3472 -7.3446 -6.8728 -6.8726 -6.2836 -6.2824 -6.2748 -6.2746 -6.1253 -6.1232 -1.6840 -1.6200 -1.4667 -1.4563 -1.0686 -0.9888 0.0681 0.0922 0.2757 0.2757 0.2929 0.3075 1.0609 1.0695 2.5105 2.5141 2.7494 2.7672 3.3558 3.3988 3.4711 3.5635 3.9724 3.9790 4.2116 4.2487 4.4490 4.4697 4.7380 4.7952 4.8703 4.9313 5.0671 5.1047 7.3993 7.4070 8.4274 8.4384 8.9753 8.9803 9.4743 9.5645 9.9289 10.0186 10.6517 10.6575 10.7537 10.8559 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 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 =-0.5000-0.2582-0.2927 ( 8554 PWs) bands (ev): -24.0555 -24.0555 -24.0555 -24.0555 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8090 -7.8090 -7.7986 -7.7986 -7.5826 -7.5826 -7.5610 -7.5610 -7.5068 -7.5068 -7.4997 -7.4997 -6.8448 -6.8448 -6.4681 -6.4681 -6.1765 -6.1765 -6.1661 -6.1661 -1.5859 -1.5859 -1.5382 -1.5382 -0.8828 -0.8828 0.0048 0.0048 0.1850 0.1850 0.4111 0.4111 1.1741 1.1741 2.4254 2.4254 2.4558 2.4558 3.4101 3.4101 3.8803 3.8803 4.0956 4.0956 4.2102 4.2102 4.5088 4.5088 4.5680 4.5680 4.9390 4.9390 5.1076 5.1076 7.4933 7.4933 7.8018 7.8018 9.3380 9.3380 9.4769 9.4769 10.3335 10.3335 10.5636 10.5636 10.9795 10.9795 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 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 =-0.5000-0.2582 0.0000 ( 8562 PWs) bands (ev): -24.0555 -24.0555 -24.0554 -24.0554 -16.4057 -16.4057 -16.4053 -16.4053 -15.3991 -15.3991 -15.3631 -15.3631 -15.3629 -15.3629 -7.8145 -7.8101 -7.7971 -7.7960 -7.5934 -7.5907 -7.5583 -7.5558 -7.5157 -7.5141 -7.4820 -7.4809 -6.8549 -6.8517 -6.4558 -6.4528 -6.1829 -6.1827 -6.1693 -6.1686 -1.5963 -1.5762 -1.5491 -1.5321 -0.8902 -0.8812 0.0101 0.0174 0.1854 0.1883 0.4108 0.4151 1.2129 1.2239 2.3715 2.3725 2.4368 2.4477 3.3004 3.3361 3.8928 3.9346 3.9715 3.9957 4.2679 4.2857 4.4676 4.4875 4.7419 4.7787 4.9435 4.9634 5.1141 5.1198 7.3015 7.3249 8.0830 8.0970 9.1907 9.2077 9.2957 9.3081 10.1363 10.1749 10.5729 10.6558 11.0179 11.0248 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 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 0.0232-0.1464 ( 8581 PWs) bands (ev): -24.0747 -24.0747 -24.0361 -24.0361 -16.4058 -16.4057 -16.4054 -16.4054 -15.3991 -15.3991 -15.3632 -15.3631 -15.3631 -15.3630 -7.9205 -7.9177 -7.8175 -7.8153 -7.6039 -7.5958 -7.5630 -7.5599 -7.4513 -7.4487 -7.4194 -7.4172 -6.8718 -6.8701 -6.3696 -6.3667 -6.2593 -6.2565 -6.1248 -6.1230 -1.6332 -1.6063 -1.5021 -1.4731 -0.9386 -0.8898 0.0435 0.1210 0.1795 0.2153 0.3853 0.4005 1.2406 1.2501 2.1873 2.2393 2.6032 2.6457 3.0012 3.0467 3.7614 3.8785 3.9930 4.0811 4.3070 4.3413 4.4376 4.5090 4.5437 4.5833 5.0137 5.0289 5.1354 5.1519 7.3169 7.3220 8.3109 8.3411 9.1171 9.1812 9.5414 9.5868 10.0091 10.0896 10.5267 10.6011 10.9845 11.0407 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 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 0.0232-0.7318 ( 8584 PWs) bands (ev): -24.0746 -24.0746 -24.0362 -24.0362 -16.4057 -16.4057 -16.4054 -16.4054 -15.3990 -15.3990 -15.3631 -15.3631 -15.3630 -15.3630 -7.9386 -7.9362 -7.8064 -7.8040 -7.6176 -7.6105 -7.5655 -7.5636 -7.4415 -7.4368 -7.4195 -7.4178 -6.8630 -6.8619 -6.3687 -6.3667 -6.1973 -6.1912 -6.1734 -6.1686 -1.6654 -1.6398 -1.5133 -1.4841 -0.9982 -0.9484 0.0540 0.1109 0.1749 0.1968 0.3623 0.3787 1.0103 1.0143 2.4611 2.5024 2.8890 2.9282 3.2137 3.2511 3.5710 3.6266 4.0556 4.0883 4.2135 4.3162 4.3719 4.5246 4.8239 4.8572 5.0234 5.0952 5.1738 5.1874 7.3977 7.4311 7.9992 8.0564 9.0137 9.0710 9.2620 9.2864 9.7407 9.8244 10.5172 10.6978 10.9627 10.9805 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 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 =-0.5000-0.8209-0.5854 ( 8576 PWs) bands (ev): -24.0826 -24.0826 -24.0280 -24.0280 -16.4058 -16.4058 -16.4055 -16.4055 -15.3991 -15.3991 -15.3633 -15.3633 -15.3631 -15.3631 -7.9827 -7.9827 -7.8693 -7.8693 -7.5964 -7.5964 -7.5563 -7.5563 -7.4236 -7.4236 -7.3413 -7.3413 -6.8515 -6.8515 -6.3692 -6.3692 -6.2980 -6.2980 -6.0715 -6.0715 -1.6346 -1.6346 -1.4485 -1.4485 -0.9505 -0.9505 0.1062 0.1062 0.2872 0.2872 0.3323 0.3323 1.3444 1.3444 2.2538 2.2538 2.3177 2.3177 3.3467 3.3467 3.4914 3.4914 3.7194 3.7194 4.3771 4.3771 4.4885 4.4885 4.5157 4.5157 5.0163 5.0163 5.2973 5.2973 7.6121 7.6121 8.1969 8.1969 8.7992 8.7992 10.0886 10.0886 10.2380 10.2380 10.6464 10.6464 10.8421 10.8421 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 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 =-0.5000-0.8209-0.2927 ( 8594 PWs) bands (ev): -24.0825 -24.0825 -24.0281 -24.0281 -16.4057 -16.4057 -16.4055 -16.4055 -15.3990 -15.3990 -15.3633 -15.3633 -15.3630 -15.3630 -7.9986 -7.9959 -7.8371 -7.8369 -7.6307 -7.6305 -7.5597 -7.5578 -7.4207 -7.4207 -7.3472 -7.3446 -6.8728 -6.8726 -6.2836 -6.2823 -6.2747 -6.2745 -6.1254 -6.1233 -1.6840 -1.6200 -1.4667 -1.4563 -1.0686 -0.9888 0.0681 0.0922 0.2757 0.2757 0.2929 0.3075 1.0609 1.0695 2.5105 2.5141 2.7493 2.7671 3.3558 3.3988 3.4711 3.5635 3.9724 3.9790 4.2115 4.2486 4.4490 4.4696 4.7380 4.7952 4.8702 4.9313 5.0672 5.1048 7.3993 7.4070 8.4274 8.4384 8.9753 8.9803 9.4743 9.5645 9.9289 10.0186 10.6517 10.6575 10.7537 10.8559 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 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 =-0.5000-0.8209-1.1709 ( 8590 PWs) bands (ev): -24.0824 -24.0824 -24.0281 -24.0281 -16.4056 -16.4056 -16.4055 -16.4055 -15.3989 -15.3989 -15.3633 -15.3633 -15.3629 -15.3629 -8.0114 -8.0114 -7.8234 -7.8234 -7.6399 -7.6399 -7.5588 -7.5588 -7.4164 -7.4164 -7.3454 -7.3454 -6.9004 -6.9004 -6.2554 -6.2554 -6.1965 -6.1965 -6.1825 -6.1825 -1.6646 -1.6646 -1.4792 -1.4792 -1.0911 -1.0911 0.0496 0.0496 0.2574 0.2574 0.2705 0.2705 0.8767 0.8767 2.8394 2.8394 3.3004 3.3004 3.4329 3.4329 3.4758 3.4758 3.9808 3.9808 4.0920 4.0920 4.0925 4.0925 4.9911 4.9911 5.1188 5.1188 5.1470 5.1470 7.0029 7.0029 8.8726 8.8726 9.0838 9.0838 9.1792 9.1792 9.3751 9.3751 10.6241 10.6241 11.0197 11.1074 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 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 5.7822 ev ! total energy = -463.84581663 Ry Harris-Foulkes estimate = -463.84581663 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.29497429 Ry hartree contribution = 110.68870306 Ry xc contribution = -128.57912176 Ry ewald contribution = -292.66042363 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2SnHgSe4.save init_run : 10.55s CPU 5.69s WALL ( 1 calls) electrons : 227.02s CPU 141.69s WALL ( 1 calls) Called by init_run: wfcinit : 8.24s CPU 4.28s WALL ( 1 calls) potinit : 0.30s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 184.36s CPU 118.90s WALL ( 10 calls) sum_band : 37.54s CPU 20.12s WALL ( 10 calls) v_of_rho : 0.47s CPU 0.25s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.44s CPU 0.23s WALL ( 10 calls) newd : 4.35s CPU 2.27s WALL ( 10 calls) mix_rho : 0.40s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.18s WALL ( 504 calls) cegterg : 181.22s CPU 117.21s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.97s CPU 2.01s WALL ( 240 calls) addusdens : 2.52s CPU 1.69s WALL ( 10 calls) Called by *egterg: h_psi : 129.76s CPU 76.20s WALL ( 1201 calls) s_psi : 6.32s CPU 3.75s WALL ( 1201 calls) g_psi : 0.07s CPU 0.05s WALL ( 937 calls) cdiaghg : 39.70s CPU 32.26s WALL ( 1153 calls) cegterg:over : 4.72s CPU 3.55s WALL ( 937 calls) cegterg:upda : 3.36s CPU 2.20s WALL ( 937 calls) cegterg:last : 0.70s CPU 0.67s WALL ( 240 calls) cdiaghg:chol : 1.72s CPU 1.29s WALL ( 1153 calls) cdiaghg:inve : 1.12s CPU 0.94s WALL ( 1153 calls) cdiaghg:para : 2.81s CPU 2.30s WALL ( 2306 calls) Called by h_psi: h_psi:vloc : 119.68s CPU 70.17s WALL ( 1201 calls) h_psi:vnl : 9.94s CPU 5.94s WALL ( 1201 calls) add_vuspsi : 5.41s CPU 3.20s WALL ( 1201 calls) General routines calbec : 6.47s CPU 3.76s WALL ( 1441 calls) fft : 1.52s CPU 0.79s WALL ( 304 calls) ffts : 0.14s CPU 0.08s WALL ( 80 calls) fftw : 141.56s CPU 81.55s WALL ( 256680 calls) interpolate : 0.42s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 109.41s CPU 63.39s WALL ( 257064 calls) PWSCF : 4m 6.44s CPU 2m47.22s WALL This run was terminated on: 17: 7:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=