Program PWSCF v.5.1.1 starts on 18Jun2016 at 5:35:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 46 13 4565 1692 255 Max 92 47 14 4570 1715 260 Sum 4373 2253 641 219199 81947 12333 bravais-lattice index = 14 lattice parameter (alat) = 11.4895 a.u. unit-cell volume = 1530.4468 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.489534 celldm(2)= 1.000000 celldm(3)= 1.009046 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.009046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.991035 ) PseudoPot. # 1 for Hg read from file: /home/autes/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 I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 18 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 0.2477588), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4955175), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2477588), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4955175), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2477588), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4955175), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2477588), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4955175), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2477588), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4955175), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2477588), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4955175), 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 = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 219199 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 81947 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 452, 74) NL pseudopotentials 0.57 Mb ( 226, 166) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4567) G-vector shells 0.02 Mb ( 2129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 452, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.37 Mb ( 166, 2, 74) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 61.99914, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 40.6 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 4.7 total cpu time spent up to now is 72.2 secs total energy = -437.15632343 Ry Harris-Foulkes estimate = -437.24383250 Ry estimated scf accuracy < 0.19540617 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 86.4 secs total energy = -437.18913817 Ry Harris-Foulkes estimate = -437.20415711 Ry estimated scf accuracy < 0.04824474 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-05, avg # of iterations = 2.6 total cpu time spent up to now is 99.1 secs total energy = -437.19576070 Ry Harris-Foulkes estimate = -437.19789926 Ry estimated scf accuracy < 0.00937615 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 4.6 total cpu time spent up to now is 112.2 secs total energy = -437.19642048 Ry Harris-Foulkes estimate = -437.19673563 Ry estimated scf accuracy < 0.00209712 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 5.6 total cpu time spent up to now is 129.2 secs total energy = -437.19677183 Ry Harris-Foulkes estimate = -437.19684448 Ry estimated scf accuracy < 0.00026459 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 3.8 total cpu time spent up to now is 145.1 secs total energy = -437.19682669 Ry Harris-Foulkes estimate = -437.19685976 Ry estimated scf accuracy < 0.00007856 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.9 secs total energy = -437.19684338 Ry Harris-Foulkes estimate = -437.19684512 Ry estimated scf accuracy < 0.00001074 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.8 total cpu time spent up to now is 173.4 secs total energy = -437.19684623 Ry Harris-Foulkes estimate = -437.19684664 Ry estimated scf accuracy < 0.00000188 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 2.7 total cpu time spent up to now is 185.4 secs total energy = -437.19684636 Ry Harris-Foulkes estimate = -437.19684642 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 202.0 secs total energy = -437.19684645 Ry Harris-Foulkes estimate = -437.19684649 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.6 total cpu time spent up to now is 213.5 secs total energy = -437.19684645 Ry Harris-Foulkes estimate = -437.19684646 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 228.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10291 PWs) bands (ev): -8.4501 -8.4501 -7.7201 -7.7201 -7.7191 -7.7191 -7.6939 -7.6939 -2.9022 -2.9022 -2.8890 -2.8890 -1.3536 -1.3536 -1.2890 -1.2890 -1.2524 -1.2524 -1.0169 -1.0169 0.0534 0.0534 1.0530 1.0530 1.5068 1.5068 1.5821 1.5821 1.5936 1.5936 2.1170 2.1170 2.1843 2.1843 2.3384 2.3384 2.6437 2.6437 2.9192 2.9192 3.0366 3.0366 3.2912 3.2912 3.3684 3.3684 3.4589 3.4589 3.5759 3.5759 3.6205 3.6205 3.7491 3.7491 3.9414 3.9414 4.8587 4.8587 5.3241 5.3241 5.3644 5.3644 5.7576 5.7576 7.7926 7.7926 8.0920 8.0920 8.3495 8.3495 8.3550 8.3550 8.9113 8.9113 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 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 0.2478 ( 10251 PWs) bands (ev): -8.3694 -8.3694 -7.7955 -7.7955 -7.7203 -7.7203 -7.7173 -7.7173 -2.9108 -2.9108 -2.8939 -2.8939 -1.4031 -1.4031 -1.2929 -1.2929 -1.2234 -1.2234 -0.7244 -0.7244 0.0321 0.0321 1.0876 1.0876 1.4425 1.4425 1.5684 1.5684 1.5929 1.5929 1.8356 1.8356 2.0433 2.0433 2.2179 2.2179 2.3878 2.3878 2.9919 2.9919 3.1108 3.1108 3.3584 3.3584 3.4444 3.4444 3.5258 3.5258 3.5949 3.5949 3.6163 3.6163 3.8257 3.8257 3.8993 3.8993 4.6417 4.6417 4.8891 4.8891 5.0818 5.0818 6.5942 6.5942 8.1325 8.1325 8.5521 8.5521 8.7955 8.7955 9.0068 9.0068 9.5065 9.5065 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 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 0.0000-0.4955 ( 10292 PWs) bands (ev): -8.2428 -8.2428 -7.9423 -7.9423 -7.7205 -7.7205 -7.7162 -7.7162 -2.9291 -2.9291 -2.8872 -2.8872 -1.4354 -1.4354 -1.2570 -1.2570 -1.1981 -1.1981 -0.4317 -0.4317 0.0247 0.0247 0.9882 0.9882 1.4017 1.4017 1.4751 1.4751 1.4921 1.4921 1.7818 1.7818 2.0147 2.0147 2.0706 2.0706 2.1961 2.1961 3.0530 3.0530 3.2111 3.2111 3.3656 3.3656 3.4486 3.4486 3.5310 3.5310 3.6102 3.6102 3.6706 3.6706 3.8072 3.8072 3.9824 3.9824 4.4223 4.4223 4.6923 4.6923 4.8366 4.8366 7.2829 7.2829 8.5953 8.5953 8.8574 8.8574 9.0978 9.0978 10.0769 10.0769 10.1413 10.1413 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 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 0.2500-0.0000 ( 10301 PWs) bands (ev): -8.3549 -8.3541 -7.8383 -7.8372 -7.7167 -7.7129 -7.6985 -7.6946 -2.9219 -2.9195 -2.8885 -2.8798 -1.4347 -1.4019 -1.2713 -1.2516 -1.2491 -1.2280 -0.8128 -0.8012 0.2182 0.2338 0.9927 1.0934 1.2530 1.4534 1.4719 1.5221 1.6070 1.6525 1.8723 1.9056 2.0809 2.1162 2.2436 2.2927 2.5158 2.6081 2.6136 2.6662 2.8406 2.9164 3.3181 3.3551 3.3866 3.5008 3.5542 3.5874 3.6738 3.7065 3.7462 3.7992 3.8044 3.8635 3.9937 4.0981 4.5676 4.5874 4.8010 4.8617 4.9886 5.1055 6.5305 6.5372 8.2421 8.2577 8.4761 8.5526 8.7953 8.8992 9.0151 9.1101 9.3400 9.4060 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 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 0.2500 0.2478 ( 10281 PWs) bands (ev): -8.2834 -8.2819 -7.8301 -7.8276 -7.7779 -7.7764 -7.7280 -7.7243 -2.9283 -2.9050 -2.9005 -2.8850 -1.4570 -1.3784 -1.2884 -1.2597 -1.2177 -1.2052 -0.6816 -0.6464 0.1352 0.2052 1.0245 1.0718 1.1138 1.2368 1.3935 1.4733 1.5548 1.6747 1.7495 1.8132 2.0331 2.0876 2.2270 2.2427 2.5054 2.6390 2.6514 2.6778 2.9329 3.0052 3.3230 3.4309 3.4861 3.5195 3.5415 3.5884 3.6703 3.6777 3.7236 3.7828 3.9120 3.9462 4.0297 4.1030 4.4548 4.4759 4.6044 4.6557 5.0264 5.0934 6.6929 6.7838 8.6040 8.7216 8.8212 8.9506 9.0151 9.2302 9.2412 9.2818 10.0071 10.1228 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 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 0.2500-0.4955 ( 10284 PWs) bands (ev): -8.1724 -8.1694 -7.9130 -7.9114 -7.8016 -7.7982 -7.7439 -7.7420 -2.9348 -2.9103 -2.8923 -2.8894 -1.4666 -1.3877 -1.2696 -1.2288 -1.2081 -1.1880 -0.5254 -0.4923 0.0379 0.1833 0.8617 1.0126 1.1049 1.1066 1.2360 1.3969 1.5632 1.5865 1.8139 1.8870 1.9349 2.0522 2.1153 2.2136 2.4512 2.6043 2.6941 2.7652 3.0237 3.0796 3.3288 3.4858 3.5008 3.5362 3.5455 3.6250 3.6260 3.6783 3.6874 3.7780 4.0013 4.0666 4.1008 4.1102 4.4038 4.4411 4.5871 4.5893 4.7421 4.7993 7.0703 7.2150 8.8745 8.9510 9.2646 9.4581 9.5254 9.5451 9.9265 10.0724 10.2996 10.3669 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 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 = 0.0000-0.5000 0.0000 ( 10234 PWs) bands (ev): -8.1368 -8.1368 -8.0779 -8.0779 -7.7078 -7.7078 -7.7013 -7.7013 -2.9381 -2.9381 -2.8789 -2.8789 -1.4518 -1.4518 -1.2505 -1.2505 -1.2067 -1.2067 -0.6086 -0.6086 0.6117 0.6117 0.7679 0.7679 1.1336 1.1336 1.4504 1.4504 1.5507 1.5507 1.9540 1.9540 1.9854 1.9854 2.1380 2.1380 2.3109 2.3109 2.6419 2.6419 2.7575 2.7575 3.3403 3.3403 3.4636 3.4636 3.6388 3.6388 3.7502 3.7502 3.9822 3.9822 4.1430 4.1430 4.2462 4.2462 4.3106 4.3106 4.4093 4.4093 4.6132 4.6132 7.0913 7.0913 8.4594 8.4594 9.5326 9.5326 9.6842 9.6842 9.9784 9.9784 10.0281 10.0282 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 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 = 0.0000-0.5000 0.2478 ( 10248 PWs) bands (ev): -8.0788 -8.0786 -8.0475 -8.0447 -7.7627 -7.7625 -7.7407 -7.7383 -2.9413 -2.9100 -2.8945 -2.8817 -1.4821 -1.3749 -1.2743 -1.2622 -1.1948 -1.1790 -0.6439 -0.5672 0.4442 0.5442 0.6798 0.7034 0.9294 0.9840 1.3715 1.5174 1.6131 1.6742 1.8221 1.9224 1.9802 2.0043 2.1428 2.2037 2.3610 2.4292 2.7134 2.7221 2.8333 2.8730 3.3905 3.4094 3.4669 3.5006 3.6325 3.6578 3.7218 3.7326 3.9385 4.0140 4.0705 4.0751 4.1656 4.1991 4.2877 4.3444 4.5256 4.5681 4.6628 4.6876 6.9487 7.1173 8.9420 9.1750 9.3545 9.4498 9.7573 9.8458 10.0402 10.1779 10.2072 10.2555 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 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 = 0.0000-0.5000-0.4955 ( 10248 PWs) bands (ev): -8.0052 -8.0052 -7.9751 -7.9751 -7.8665 -7.8665 -7.7832 -7.7832 -2.9131 -2.9131 -2.8979 -2.8979 -1.4276 -1.4276 -1.2303 -1.2303 -1.2018 -1.2018 -0.5890 -0.5890 0.3043 0.3043 0.6128 0.6128 1.0352 1.0352 1.3305 1.3305 1.7189 1.7189 1.8227 1.8227 1.8709 1.8709 2.2443 2.2443 2.4507 2.4507 2.7458 2.7458 2.9440 2.9440 3.4065 3.4065 3.5277 3.5277 3.6800 3.6800 3.7551 3.7551 3.8765 3.8765 3.9254 3.9254 4.4158 4.4158 4.4857 4.4857 4.5898 4.5898 4.6499 4.6499 6.9136 6.9136 8.8753 8.8753 9.7524 9.7524 10.1261 10.1261 10.4334 10.4334 10.6955 10.6960 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 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 0.2500-0.0000 ( 10275 PWs) bands (ev): -8.2691 -8.2686 -7.8268 -7.8261 -7.8072 -7.8028 -7.7177 -7.7131 -2.9269 -2.9165 -2.9082 -2.8779 -1.4832 -1.3960 -1.2919 -1.2818 -1.2061 -1.2060 -0.6889 -0.6290 0.3040 0.3116 0.8336 0.9118 1.1802 1.3602 1.5251 1.5387 1.6340 1.6781 1.7330 1.7955 1.9843 1.9938 2.1346 2.2036 2.3677 2.5377 2.6557 2.6736 2.8157 2.8697 3.3743 3.4109 3.5166 3.5357 3.6524 3.7057 3.7140 3.7573 3.7667 3.7822 3.9733 3.9742 4.1175 4.1991 4.2881 4.3107 4.6342 4.7270 5.0208 5.0686 6.7722 6.8529 8.3487 8.3909 8.7335 8.8845 9.0436 9.1793 9.6481 9.7288 9.7880 9.8637 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 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 0.2500 0.2478 ( 10255 PWs) bands (ev): -8.2078 -8.2063 -7.8258 -7.8246 -7.8191 -7.8175 -7.7676 -7.7672 -2.9209 -2.9167 -2.8970 -2.8819 -1.4318 -1.4288 -1.2487 -1.2334 -1.2233 -1.1995 -0.6970 -0.6708 0.1276 0.1998 0.7478 0.7541 1.1466 1.2239 1.4276 1.5051 1.5676 1.7444 1.8136 1.8436 1.9910 2.0085 2.1837 2.1931 2.5241 2.5342 2.7412 2.8216 2.8650 2.9092 3.3781 3.4648 3.4951 3.5649 3.6145 3.6675 3.7541 3.7800 3.8675 3.9065 3.9698 3.9741 4.2167 4.2582 4.2600 4.2969 4.7323 4.7540 4.9593 5.0256 6.6154 6.6157 8.3393 8.4103 8.8356 8.8357 9.4944 9.5695 9.8295 9.9122 10.2265 10.3606 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 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 0.2500-0.4955 ( 10250 PWs) bands (ev): -8.1132 -8.1099 -7.9009 -7.8992 -7.8238 -7.8230 -7.7875 -7.7832 -2.9266 -2.9039 -2.8883 -2.8847 -1.4526 -1.3711 -1.2512 -1.2120 -1.1967 -1.1909 -0.6714 -0.6598 -0.0410 0.0927 0.5071 0.5487 1.0707 1.1159 1.4182 1.5102 1.6707 1.7391 1.8620 2.0090 2.0460 2.1100 2.1531 2.2042 2.4350 2.6863 2.7723 2.8820 2.9129 2.9526 3.3720 3.4575 3.4681 3.5918 3.5956 3.6327 3.7980 3.8034 3.9589 3.9672 4.0653 4.0724 4.2772 4.3348 4.3934 4.4036 4.6161 4.6382 4.7365 4.7970 6.7137 6.8060 8.3136 8.3668 9.1319 9.1991 9.6470 9.9289 10.2455 10.3276 10.3295 10.4656 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 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 = 0.2500-0.5000 0.0000 ( 10242 PWs) bands (ev): -8.0751 -8.0741 -8.0279 -8.0248 -7.7706 -7.7693 -7.7581 -7.7551 -2.9366 -2.9290 -2.9005 -2.8818 -1.5028 -1.4267 -1.2821 -1.2607 -1.2109 -1.1868 -0.5532 -0.4697 0.4937 0.5090 0.6335 0.6450 1.1293 1.2171 1.3027 1.4913 1.5443 1.7128 1.7673 1.8042 1.8187 1.9367 2.1480 2.1753 2.2883 2.4775 2.6898 2.7111 2.7250 2.8027 3.4232 3.4426 3.4467 3.5406 3.6920 3.7098 3.7961 3.8563 3.9511 3.9534 4.0477 4.0721 4.2781 4.2896 4.3366 4.3952 4.4823 4.5504 4.6078 4.6335 7.1332 7.2577 8.9187 9.0825 9.1846 9.2823 9.2823 9.3384 10.0391 10.1346 10.1690 10.2143 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 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 = 0.2500-0.5000 0.2478 ( 10250 PWs) bands (ev): -8.0345 -8.0330 -8.0029 -7.9994 -7.8139 -7.8112 -7.7747 -7.7728 -2.9281 -2.9075 -2.8989 -2.8795 -1.4592 -1.4036 -1.2650 -1.2124 -1.2098 -1.1769 -0.7185 -0.6696 0.2420 0.3055 0.3334 0.4272 1.1230 1.2551 1.3277 1.5229 1.6898 1.7381 1.8043 1.8968 1.9544 1.9831 2.2394 2.2553 2.4454 2.6032 2.7538 2.7665 2.8254 2.8960 3.4034 3.4166 3.5041 3.5467 3.6896 3.7500 3.8729 3.9355 3.9822 4.0094 4.0772 4.1273 4.3778 4.4011 4.4087 4.4436 4.5468 4.5893 4.6233 4.6855 6.6789 6.7703 8.6240 8.7049 8.8678 8.8857 9.6716 9.7583 9.9717 10.0049 10.5033 10.7231 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 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 = 0.2500-0.5000-0.4955 ( 10244 PWs) bands (ev): -7.9807 -7.9789 -7.9544 -7.9510 -7.8821 -7.8803 -7.8028 -7.7993 -2.9053 -2.8992 -2.8943 -2.8814 -1.4068 -1.3853 -1.2136 -1.2056 -1.2033 -1.1798 -0.8129 -0.7950 0.0476 0.0595 0.1122 0.1915 1.0245 1.1465 1.4536 1.5479 1.7295 1.7999 1.9598 1.9895 2.0422 2.0891 2.3069 2.3990 2.5800 2.5810 2.7658 2.8250 2.9517 2.9799 3.3735 3.3852 3.5317 3.5511 3.7760 3.8264 3.9175 3.9940 4.0212 4.0804 4.1373 4.1394 4.4049 4.4260 4.5398 4.5457 4.6250 4.6503 4.7193 4.7292 6.3691 6.3919 8.3000 8.3160 8.5343 8.5369 10.0264 10.0488 10.3873 10.4013 10.5000 10.6008 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 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 =-0.5000-0.5000 0.0000 ( 10240 PWs) bands (ev): -7.9282 -7.9282 -7.9258 -7.9258 -7.9186 -7.9186 -7.8587 -7.8587 -2.9272 -2.9272 -2.9040 -2.9040 -1.4886 -1.4886 -1.2586 -1.2586 -1.2125 -1.2125 -0.4020 -0.4020 0.4119 0.4119 0.5542 0.5542 1.0670 1.0670 1.3786 1.3786 1.5652 1.5652 1.8479 1.8479 1.8811 1.8811 2.0848 2.0848 2.3884 2.3884 2.7330 2.7330 2.8000 2.8000 3.4213 3.4213 3.4452 3.4452 3.6726 3.6726 3.9450 3.9450 3.9904 3.9904 4.1228 4.1228 4.4331 4.4331 4.4499 4.4499 4.5218 4.5218 4.6846 4.6846 7.3060 7.3060 8.8212 8.8212 8.8298 8.8298 9.4508 9.4508 10.4523 10.4523 10.6476 10.6477 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 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 =-0.5000-0.5000 0.2478 ( 10276 PWs) bands (ev): -7.9264 -7.9264 -7.9251 -7.9251 -7.9222 -7.9222 -7.8417 -7.8417 -2.9103 -2.9103 -2.8902 -2.8902 -1.4298 -1.4298 -1.2362 -1.2362 -1.1918 -1.1918 -0.7287 -0.7287 0.0874 0.0874 0.1723 0.1723 1.0552 1.0552 1.6049 1.6049 1.7943 1.7943 1.9331 1.9331 1.9513 1.9513 2.2393 2.2393 2.6639 2.6639 2.7740 2.7740 2.8567 2.8567 3.4291 3.4291 3.4519 3.4519 3.7483 3.7483 4.0630 4.0630 4.1364 4.1364 4.2305 4.2305 4.4931 4.4931 4.5563 4.5563 4.5905 4.5905 4.6880 4.6880 6.5245 6.5245 8.2695 8.2695 8.3158 8.3158 9.8129 9.8129 10.3132 10.3132 10.4477 10.4477 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 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 =-0.5000-0.5000-0.4955 ( 10160 PWs) bands (ev): -7.9284 -7.9284 -7.9239 -7.9239 -7.9202 -7.9202 -7.8269 -7.8269 -2.8906 -2.8906 -2.8772 -2.8772 -1.3427 -1.3427 -1.2015 -1.2015 -1.1647 -1.1647 -1.0059 -1.0059 -0.1395 -0.1395 -0.1284 -0.1284 0.9373 0.9373 1.6551 1.6551 1.8477 1.8477 2.0637 2.0637 2.0704 2.0704 2.5735 2.5735 2.7725 2.7725 2.8697 2.8697 2.8911 2.8911 3.4484 3.4484 3.4549 3.4549 3.9887 3.9887 4.1173 4.1173 4.2678 4.2678 4.3243 4.3243 4.5951 4.5951 4.6109 4.6109 4.7859 4.7859 4.8067 4.8067 5.7230 5.7230 7.7069 7.7069 7.7988 7.7988 9.8553 9.8553 10.1140 10.1140 10.5604 10.5605 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 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 5.5435 ev ! total energy = -437.19684646 Ry Harris-Foulkes estimate = -437.19684646 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -206.52754166 Ry hartree contribution = 151.63072727 Ry xc contribution = -139.53978682 Ry ewald contribution = -242.76024525 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cu2HgI4.save init_run : 10.04s CPU 17.69s WALL ( 1 calls) electrons : 183.74s CPU 187.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 5.32s WALL ( 1 calls) potinit : 0.63s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 153.74s CPU 156.01s WALL ( 13 calls) sum_band : 23.34s CPU 23.73s WALL ( 13 calls) v_of_rho : 0.43s CPU 1.03s WALL ( 13 calls) v_h : 0.03s CPU 0.05s WALL ( 13 calls) v_xc : 0.40s CPU 0.74s WALL ( 13 calls) newd : 6.46s CPU 6.67s WALL ( 13 calls) mix_rho : 0.31s CPU 1.22s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.42s WALL ( 486 calls) cegterg : 148.51s CPU 150.55s WALL ( 234 calls) Called by sum_band: sum_band:bec : 0.94s CPU 1.02s WALL ( 234 calls) addusdens : 3.21s CPU 3.22s WALL ( 13 calls) Called by *egterg: h_psi : 87.81s CPU 89.18s WALL ( 1103 calls) s_psi : 6.44s CPU 6.48s WALL ( 1103 calls) g_psi : 0.19s CPU 0.20s WALL ( 851 calls) cdiaghg : 33.11s CPU 32.90s WALL ( 1067 calls) cegterg:over : 10.54s CPU 10.35s WALL ( 851 calls) cegterg:upda : 3.69s CPU 3.95s WALL ( 851 calls) cegterg:last : 1.72s CPU 1.80s WALL ( 234 calls) Called by h_psi: h_psi:vloc : 72.42s CPU 73.10s WALL ( 1103 calls) h_psi:vnl : 15.20s CPU 15.82s WALL ( 1103 calls) add_vuspsi : 5.84s CPU 6.25s WALL ( 1103 calls) General routines calbec : 12.61s CPU 12.70s WALL ( 1337 calls) fft : 1.12s CPU 1.88s WALL ( 397 calls) ffts : 0.06s CPU 0.07s WALL ( 104 calls) fftw : 81.20s CPU 81.54s WALL ( 219144 calls) interpolate : 0.35s CPU 0.37s WALL ( 104 calls) Parallel routines fft_scatter : 48.80s CPU 48.81s WALL ( 219645 calls) PWSCF : 3m23.81s CPU 4m 0.10s WALL This run was terminated on: 5:39:10 18Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=