Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:49 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 133 55 14 12567 3325 452 Max 134 56 15 12576 3358 463 Sum 9613 3973 1047 905053 240587 32837 bravais-lattice index = 14 lattice parameter (alat) = 16.4217 a.u. unit-cell volume = 6316.5563 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 43.0000 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)= 16.421719 celldm(2)= 1.075949 celldm(3)= 1.325662 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 1.075949 0.000000 ) a(3) = ( 0.000000 0.000000 1.325662 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.929412 -0.000000 ) b(3) = ( 0.000000 0.000000 0.754340 ) 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 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6628308 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5379747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5379747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6628308 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2514468), wk = 0.0740741 k( 3) = ( 0.0000000 0.3098039 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3098039 0.2514468), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2514468), wk = 0.1481481 k( 7) = ( 0.3333333 0.3098039 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3098039 0.2514468), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 905053 G-vectors FFT dimensions: ( 108, 120, 144) Smooth grid: 240587 G-vectors FFT dimensions: ( 72, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.59 Mb ( 840, 202) NL pseudopotentials 4.36 Mb ( 420, 680) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.10 Mb ( 12576) G-vector shells 0.05 Mb ( 6355) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.36 Mb ( 840, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 167.92340, renormalised to 168.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 7.9 total cpu time spent up to now is 59.6 secs total energy = -1035.23558568 Ry Harris-Foulkes estimate = -1035.59913932 Ry estimated scf accuracy < 0.50938775 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 4.8 total cpu time spent up to now is 81.5 secs total energy = -1035.33132217 Ry Harris-Foulkes estimate = -1035.59282216 Ry estimated scf accuracy < 0.48952872 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 2.9 total cpu time spent up to now is 99.8 secs total energy = -1035.45235860 Ry Harris-Foulkes estimate = -1035.46047958 Ry estimated scf accuracy < 0.01845124 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 10.6 total cpu time spent up to now is 128.1 secs total energy = -1035.45733855 Ry Harris-Foulkes estimate = -1035.45768692 Ry estimated scf accuracy < 0.00151054 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 6.6 total cpu time spent up to now is 154.9 secs total energy = -1035.45795375 Ry Harris-Foulkes estimate = -1035.45804043 Ry estimated scf accuracy < 0.00017323 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.6 total cpu time spent up to now is 172.7 secs total energy = -1035.45799176 Ry Harris-Foulkes estimate = -1035.45799512 Ry estimated scf accuracy < 0.00001296 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 4.0 total cpu time spent up to now is 196.5 secs total energy = -1035.45799934 Ry Harris-Foulkes estimate = -1035.45800068 Ry estimated scf accuracy < 0.00000363 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 214.1 secs total energy = -1035.45800007 Ry Harris-Foulkes estimate = -1035.45800006 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-11, avg # of iterations = 4.2 total cpu time spent up to now is 237.6 secs total energy = -1035.45800020 Ry Harris-Foulkes estimate = -1035.45800020 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 254.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30043 PWs) bands (ev): -27.7998 -27.7998 -27.7997 -27.7997 -27.7960 -27.7960 -27.7960 -27.7960 -11.4974 -11.4974 -11.4964 -11.4964 -11.4709 -11.4709 -11.4692 -11.4692 -11.2511 -11.2511 -11.2506 -11.2506 -11.2128 -11.2128 -11.2122 -11.2122 -11.2032 -11.2032 -11.2001 -11.2001 -11.1683 -11.1683 -11.1677 -11.1677 -9.8127 -9.8127 -9.6425 -9.6425 -9.5012 -9.5012 -9.4885 -9.4885 -9.4854 -9.4854 -9.4364 -9.4364 -9.4235 -9.4235 -9.3677 -9.3677 -9.3659 -9.3659 -9.3517 -9.3517 -9.3505 -9.3505 -9.3062 -9.3062 -4.9729 -4.9729 -4.9723 -4.9723 -4.9426 -4.9426 -4.9409 -4.9409 -4.9155 -4.9155 -4.8881 -4.8881 -4.7574 -4.7574 -4.7539 -4.7539 -3.4573 -3.4573 -3.4138 -3.4138 -3.3949 -3.3949 -3.3705 -3.3705 -3.2803 -3.2803 -3.2658 -3.2658 -3.2139 -3.2139 -3.1884 -3.1884 -3.1819 -3.1819 -3.1687 -3.1687 -3.0621 -3.0621 -3.0179 -3.0179 -2.5777 -2.5777 -2.3451 -2.3451 -2.1587 -2.1587 -1.8881 -1.8881 -0.4497 -0.4497 -0.3589 -0.3589 -0.3062 -0.3062 -0.2330 -0.2330 -0.0835 -0.0835 -0.0090 -0.0090 0.1624 0.1624 0.3798 0.3798 0.4359 0.4359 0.4662 0.4662 0.5231 0.5231 0.6416 0.6416 0.7741 0.7741 0.8181 0.8181 0.8730 0.8730 0.9352 0.9352 0.9882 0.9882 1.0553 1.0553 1.0614 1.0614 1.2169 1.2169 1.2518 1.2518 1.2839 1.2839 1.3303 1.3303 1.4325 1.4325 1.4398 1.4398 1.4779 1.4779 1.5995 1.5995 1.6331 1.6331 1.7679 1.7679 1.8365 1.8365 2.1289 2.1289 2.2841 2.2841 3.9683 3.9683 4.4463 4.4463 5.0795 5.0795 5.3499 5.3499 5.4087 5.4087 6.5127 6.5127 6.6104 6.6104 6.7065 6.7065 6.8297 6.8297 6.8403 6.8403 7.0073 7.0073 7.0874 7.0874 7.4003 7.4003 7.4333 7.4333 7.5744 7.5744 7.6713 7.6713 7.7309 7.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2514 ( 30120 PWs) bands (ev): -27.7998 -27.7998 -27.7998 -27.7998 -27.7960 -27.7960 -27.7960 -27.7960 -11.4972 -11.4972 -11.4967 -11.4967 -11.4705 -11.4705 -11.4696 -11.4696 -11.2510 -11.2510 -11.2507 -11.2507 -11.2126 -11.2126 -11.2123 -11.2123 -11.2026 -11.2026 -11.2010 -11.2010 -11.1682 -11.1682 -11.1678 -11.1678 -9.7801 -9.7801 -9.7004 -9.7004 -9.4884 -9.4884 -9.4869 -9.4869 -9.4607 -9.4607 -9.4327 -9.4327 -9.4264 -9.4264 -9.4003 -9.4003 -9.3623 -9.3623 -9.3544 -9.3544 -9.3317 -9.3317 -9.3076 -9.3076 -4.9729 -4.9729 -4.9724 -4.9724 -4.9422 -4.9422 -4.9413 -4.9413 -4.9087 -4.9087 -4.8949 -4.8949 -4.7565 -4.7565 -4.7547 -4.7547 -3.4457 -3.4457 -3.4236 -3.4236 -3.3922 -3.3922 -3.3806 -3.3806 -3.2762 -3.2762 -3.2692 -3.2692 -3.2062 -3.2062 -3.1905 -3.1905 -3.1816 -3.1816 -3.1727 -3.1727 -3.0482 -3.0482 -3.0262 -3.0262 -2.5289 -2.5289 -2.4131 -2.4131 -2.0996 -2.0996 -1.9652 -1.9652 -0.3815 -0.3815 -0.3002 -0.3002 -0.2669 -0.2669 -0.2312 -0.2312 -0.1597 -0.1597 -0.1043 -0.1043 0.2077 0.2077 0.3213 0.3213 0.4076 0.4076 0.4900 0.4900 0.6260 0.6260 0.7145 0.7145 0.7302 0.7302 0.7890 0.7890 0.8595 0.8595 0.9093 0.9093 1.0275 1.0275 1.0496 1.0496 1.1052 1.1052 1.1584 1.1584 1.2402 1.2402 1.3208 1.3208 1.3544 1.3544 1.4545 1.4545 1.4836 1.4836 1.5394 1.5394 1.5855 1.5855 1.5992 1.5992 1.7148 1.7148 1.9002 1.9002 1.9691 1.9691 2.1136 2.1136 4.3115 4.3115 4.6608 4.6608 4.8444 4.8444 5.1278 5.1278 5.5667 5.5667 6.0705 6.0705 6.8077 6.8077 6.8527 6.8527 6.9108 6.9108 7.0127 7.0127 7.1696 7.1696 7.1908 7.1908 7.3300 7.3300 7.4351 7.4351 7.5485 7.5485 7.5987 7.5987 7.6563 7.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098-0.0000 ( 30089 PWs) bands (ev): -27.7998 -27.7998 -27.7998 -27.7998 -27.7960 -27.7960 -27.7960 -27.7960 -11.4972 -11.4971 -11.4967 -11.4967 -11.4708 -11.4703 -11.4699 -11.4695 -11.2512 -11.2510 -11.2508 -11.2505 -11.2129 -11.2127 -11.2125 -11.2124 -11.2030 -11.2021 -11.2014 -11.2006 -11.1683 -11.1681 -11.1680 -11.1678 -9.7741 -9.7731 -9.6905 -9.6886 -9.4934 -9.4931 -9.4865 -9.4855 -9.4625 -9.4616 -9.4338 -9.4330 -9.4310 -9.4309 -9.4067 -9.4044 -9.3500 -9.3482 -9.3475 -9.3456 -9.3424 -9.3415 -9.3230 -9.3213 -4.9798 -4.9786 -4.9696 -4.9686 -4.9472 -4.9452 -4.9400 -4.9372 -4.9129 -4.9045 -4.8968 -4.8932 -4.7589 -4.7563 -4.7538 -4.7529 -3.4546 -3.4459 -3.4310 -3.4244 -3.4057 -3.3905 -3.3791 -3.3733 -3.2844 -3.2735 -3.2691 -3.2661 -3.2159 -3.1978 -3.1928 -3.1881 -3.1875 -3.1774 -3.1736 -3.1676 -3.0453 -3.0450 -3.0235 -3.0233 -2.5235 -2.5228 -2.4087 -2.4003 -2.0802 -2.0448 -1.9422 -1.9055 -0.3901 -0.3632 -0.3277 -0.3054 -0.2741 -0.2718 -0.2026 -0.1750 -0.1408 -0.0699 -0.0664 -0.0345 0.1602 0.2671 0.3192 0.3336 0.3744 0.3903 0.4286 0.4644 0.5361 0.5998 0.6600 0.6991 0.7224 0.7251 0.7322 0.7783 0.8546 0.8663 0.8725 0.8940 0.9053 0.9664 1.0220 1.0384 1.0510 1.1170 1.1662 1.1898 1.2046 1.2367 1.2569 1.2867 1.3291 1.3910 1.3970 1.4145 1.4447 1.4716 1.4978 1.5157 1.5479 1.5971 1.6211 1.6365 1.7048 1.7051 1.8805 1.8808 1.9343 1.9929 2.1614 2.1856 4.3685 4.3769 4.7602 4.7628 4.8779 4.9171 5.2047 5.2356 5.6557 5.6684 6.3140 6.3316 6.5908 6.6257 6.6607 6.7259 6.8755 6.9533 7.0793 7.0974 7.2286 7.2499 7.2741 7.3095 7.3970 7.4760 7.5404 7.5613 7.5916 7.6178 7.6714 7.6862 7.7174 7.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098 0.2514 ( 30037 PWs) bands (ev): -27.7998 -27.7998 -27.7998 -27.7998 -27.7960 -27.7960 -27.7960 -27.7960 -11.4971 -11.4970 -11.4968 -11.4968 -11.4705 -11.4702 -11.4700 -11.4698 -11.2511 -11.2509 -11.2509 -11.2507 -11.2130 -11.2129 -11.2123 -11.2123 -11.2025 -11.2020 -11.2015 -11.2012 -11.1683 -11.1681 -11.1679 -11.1678 -9.7509 -9.7504 -9.7072 -9.7063 -9.5096 -9.5091 -9.4970 -9.4967 -9.4539 -9.4531 -9.4443 -9.4442 -9.4197 -9.4190 -9.4068 -9.4058 -9.3536 -9.3523 -9.3515 -9.3512 -9.3278 -9.3266 -9.3157 -9.3150 -4.9815 -4.9770 -4.9724 -4.9669 -4.9458 -4.9437 -4.9424 -4.9396 -4.9080 -4.9034 -4.8970 -4.8956 -4.7577 -4.7554 -4.7551 -4.7537 -3.4489 -3.4434 -3.4316 -3.4277 -3.4001 -3.3903 -3.3863 -3.3819 -3.2789 -3.2724 -3.2711 -3.2690 -3.2086 -3.1970 -3.1937 -3.1936 -3.1831 -3.1751 -3.1733 -3.1719 -3.0380 -3.0379 -3.0272 -3.0269 -2.4961 -2.4961 -2.4401 -2.4359 -2.0423 -2.0244 -1.9748 -1.9575 -0.3614 -0.3078 -0.3045 -0.2801 -0.2489 -0.2381 -0.2341 -0.1848 -0.1825 -0.1376 -0.1369 -0.1145 0.2957 0.3118 0.3270 0.3825 0.4082 0.4102 0.4469 0.5188 0.5886 0.5925 0.6517 0.6641 0.6982 0.7060 0.7402 0.7821 0.7926 0.8317 0.8664 0.8720 0.9254 0.9354 0.9768 0.9883 1.0398 1.0859 1.0885 1.1721 1.2059 1.2372 1.2621 1.2850 1.3565 1.3923 1.4109 1.4595 1.4793 1.5035 1.5268 1.5348 1.5844 1.6070 1.6268 1.6437 1.6747 1.6978 1.7786 1.8009 2.0265 2.0335 2.1560 2.1693 4.5229 4.5231 4.7433 4.7801 4.8290 4.8381 5.0358 5.0550 5.8149 5.8202 6.1629 6.1771 6.6922 6.7235 6.7293 6.7655 7.0319 7.1082 7.1547 7.1940 7.1955 7.2362 7.3300 7.3461 7.3912 7.4099 7.4746 7.4828 7.5436 7.5582 7.5769 7.5909 7.7075 7.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 30096 PWs) bands (ev): -27.7988 -27.7988 -27.7988 -27.7988 -27.7969 -27.7969 -27.7969 -27.7969 -11.4898 -11.4892 -11.4870 -11.4863 -11.4767 -11.4754 -11.4738 -11.4728 -11.2431 -11.2426 -11.2418 -11.2414 -11.2224 -11.2222 -11.2218 -11.2217 -11.1985 -11.1957 -11.1955 -11.1931 -11.1806 -11.1796 -11.1776 -11.1768 -9.7508 -9.7497 -9.6044 -9.6042 -9.5991 -9.5960 -9.5086 -9.5077 -9.4919 -9.4913 -9.4712 -9.4674 -9.3895 -9.3856 -9.3729 -9.3691 -9.3541 -9.3534 -9.3457 -9.3454 -9.3400 -9.3365 -9.3208 -9.3196 -4.9815 -4.9774 -4.9688 -4.9640 -4.9574 -4.9521 -4.9419 -4.9323 -4.8860 -4.8759 -4.8759 -4.8414 -4.8076 -4.8047 -4.8019 -4.7780 -3.4489 -3.4348 -3.4303 -3.4202 -3.4082 -3.3942 -3.3580 -3.3514 -3.3302 -3.2936 -3.2776 -3.2398 -3.2363 -3.2286 -3.2099 -3.1963 -3.1865 -3.1759 -3.1549 -3.1429 -3.1218 -3.1123 -3.0153 -3.0071 -2.4328 -2.3138 -2.2263 -2.1881 -2.1382 -2.1155 -2.0330 -1.9487 -0.3845 -0.3636 -0.3484 -0.3168 -0.2794 -0.2614 -0.2216 -0.1698 -0.1515 -0.1154 -0.1078 0.0200 0.1718 0.2095 0.2503 0.2828 0.3038 0.3960 0.4342 0.5237 0.5253 0.6008 0.6586 0.7066 0.7426 0.7613 0.7886 0.7919 0.8343 0.8835 0.8987 0.9005 0.9147 1.0007 1.0018 1.0396 1.0752 1.0913 1.1345 1.1380 1.2162 1.2557 1.3047 1.3143 1.3221 1.3319 1.3694 1.3848 1.4560 1.4929 1.5131 1.5562 1.5858 1.6410 1.6460 1.6610 1.7003 1.7319 1.7600 1.7880 1.7888 1.8729 2.0529 2.0615 4.5580 4.6241 4.6326 4.7535 4.9755 5.1697 5.2045 5.2447 5.6931 5.7129 6.3458 6.3568 6.6038 6.6265 6.7636 6.8112 6.8773 6.9265 6.9355 7.0059 7.1265 7.1674 7.2132 7.2678 7.2832 7.3917 7.4184 7.5079 7.5241 7.5433 7.5925 7.6196 7.6512 7.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2514 ( 30110 PWs) bands (ev): -27.7988 -27.7988 -27.7988 -27.7988 -27.7969 -27.7969 -27.7969 -27.7969 -11.4897 -11.4893 -11.4868 -11.4865 -11.4764 -11.4758 -11.4736 -11.4730 -11.2430 -11.2427 -11.2417 -11.2415 -11.2222 -11.2220 -11.2220 -11.2218 -11.1978 -11.1964 -11.1949 -11.1937 -11.1804 -11.1799 -11.1774 -11.1770 -9.7229 -9.7216 -9.6534 -9.6515 -9.5888 -9.5886 -9.5477 -9.5476 -9.4500 -9.4483 -9.4350 -9.4320 -9.4015 -9.3982 -9.3964 -9.3937 -9.3500 -9.3493 -9.3433 -9.3408 -9.3369 -9.3363 -9.3210 -9.3199 -4.9807 -4.9787 -4.9680 -4.9655 -4.9565 -4.9536 -4.9389 -4.9340 -4.8835 -4.8784 -4.8669 -4.8497 -4.8072 -4.8057 -4.7955 -4.7835 -3.4434 -3.4331 -3.4230 -3.4199 -3.4128 -3.4007 -3.3669 -3.3548 -3.3154 -3.2976 -3.2680 -3.2479 -3.2325 -3.2248 -3.2084 -3.1940 -3.1881 -3.1677 -3.1609 -3.1379 -3.1292 -3.1274 -3.0132 -3.0091 -2.4083 -2.3492 -2.2103 -2.1667 -2.1549 -2.0792 -2.0775 -1.9958 -0.3354 -0.3246 -0.3017 -0.2935 -0.2641 -0.2176 -0.1946 -0.1389 -0.1171 -0.1060 -0.0469 0.0501 0.2059 0.2107 0.2416 0.2638 0.3176 0.3438 0.3902 0.4053 0.4311 0.5566 0.5970 0.6095 0.6526 0.7445 0.7756 0.7784 0.8084 0.8449 0.8677 0.8767 0.9336 0.9509 1.0270 1.0403 1.0845 1.1029 1.1372 1.1645 1.2164 1.2506 1.2763 1.3461 1.3759 1.3863 1.4184 1.4267 1.4397 1.4766 1.4954 1.5260 1.5861 1.6295 1.6524 1.6769 1.7409 1.7819 1.7893 1.7983 1.8697 1.9313 2.0355 2.0705 4.6508 4.7189 4.7514 4.8320 4.8626 5.0096 5.0182 5.0793 5.8639 5.8737 6.2903 6.3020 6.4570 6.4604 6.6911 6.7066 7.0295 7.0301 7.0595 7.0894 7.1626 7.2099 7.2191 7.3084 7.3565 7.4180 7.4407 7.4557 7.5074 7.5708 7.5783 7.6190 7.6209 7.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3098-0.0000 ( 30089 PWs) bands (ev): -27.7988 -27.7988 -27.7988 -27.7988 -27.7969 -27.7969 -27.7969 -27.7969 -11.4897 -11.4893 -11.4868 -11.4865 -11.4764 -11.4758 -11.4736 -11.4731 -11.2430 -11.2428 -11.2417 -11.2415 -11.2224 -11.2222 -11.2219 -11.2218 -11.1980 -11.1966 -11.1949 -11.1937 -11.1805 -11.1800 -11.1774 -11.1770 -9.7173 -9.7153 -9.6446 -9.6414 -9.5816 -9.5803 -9.5391 -9.5372 -9.4603 -9.4581 -9.4484 -9.4454 -9.4086 -9.4074 -9.3987 -9.3979 -9.3501 -9.3485 -9.3423 -9.3405 -9.3327 -9.3320 -9.3264 -9.3251 -4.9830 -4.9811 -4.9703 -4.9681 -4.9553 -4.9518 -4.9388 -4.9334 -4.8871 -4.8812 -4.8643 -4.8484 -4.8093 -4.8075 -4.7933 -4.7824 -3.4485 -3.4383 -3.4318 -3.4226 -3.4148 -3.3955 -3.3610 -3.3567 -3.3191 -3.3013 -3.2713 -3.2527 -3.2288 -3.2216 -3.2118 -3.1941 -3.1841 -3.1657 -3.1603 -3.1387 -3.1273 -3.1238 -3.0128 -3.0086 -2.3920 -2.3305 -2.2001 -2.1540 -2.1148 -2.0441 -2.0373 -1.9584 -0.3964 -0.3558 -0.3315 -0.3208 -0.2894 -0.2709 -0.2124 -0.1574 -0.0522 -0.0385 0.0308 0.0982 0.1762 0.1861 0.2703 0.2932 0.3760 0.4218 0.4482 0.4739 0.4997 0.5444 0.5967 0.6055 0.6427 0.6767 0.7195 0.7437 0.7583 0.8298 0.8423 0.8662 0.9178 0.9499 0.9624 0.9886 1.0418 1.0763 1.0783 1.1106 1.1972 1.2461 1.2840 1.2974 1.3050 1.3411 1.3671 1.3920 1.4224 1.4484 1.4782 1.5127 1.5987 1.6294 1.6870 1.6967 1.7238 1.7382 1.7733 1.8084 1.8209 1.9024 1.9817 2.0374 4.7359 4.8049 4.9240 4.9423 4.9976 5.0811 5.2049 5.2431 5.9340 5.9380 6.4211 6.4433 6.4911 6.5056 6.7059 6.7184 6.8285 6.9072 7.0274 7.0719 7.1226 7.1364 7.2564 7.2851 7.3403 7.4552 7.5688 7.6302 7.6378 7.7251 7.7500 7.8007 7.8340 7.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3098 0.2514 ( 30077 PWs) bands (ev): -27.7988 -27.7988 -27.7988 -27.7988 -27.7969 -27.7969 -27.7969 -27.7969 -11.4896 -11.4894 -11.4867 -11.4866 -11.4763 -11.4760 -11.4735 -11.4732 -11.2430 -11.2428 -11.2417 -11.2416 -11.2224 -11.2222 -11.2219 -11.2218 -11.1976 -11.1969 -11.1947 -11.1941 -11.1804 -11.1801 -11.1773 -11.1771 -9.6984 -9.6963 -9.6609 -9.6583 -9.5737 -9.5727 -9.5478 -9.5464 -9.4797 -9.4792 -9.4466 -9.4461 -9.4047 -9.4033 -9.3823 -9.3806 -9.3599 -9.3587 -9.3518 -9.3510 -9.3251 -9.3237 -9.3162 -9.3155 -4.9834 -4.9822 -4.9703 -4.9688 -4.9544 -4.9525 -4.9368 -4.9342 -4.8864 -4.8833 -4.8591 -4.8513 -4.8095 -4.8085 -4.7896 -4.7842 -3.4478 -3.4439 -3.4292 -3.4251 -3.4085 -3.3988 -3.3625 -3.3574 -3.3152 -3.3061 -3.2685 -3.2595 -3.2240 -3.2192 -3.2054 -3.1965 -3.1804 -3.1717 -3.1509 -3.1360 -3.1316 -3.1264 -3.0116 -3.0094 -2.3789 -2.3485 -2.1995 -2.1773 -2.0871 -2.0541 -2.0245 -1.9837 -0.3931 -0.3543 -0.3448 -0.2937 -0.2471 -0.2314 -0.1808 -0.1418 -0.0964 -0.0673 0.0355 0.1030 0.1771 0.2172 0.2717 0.2932 0.3543 0.3899 0.4113 0.4366 0.4786 0.5162 0.5605 0.5767 0.6140 0.6665 0.7282 0.7475 0.8051 0.8142 0.8314 0.8815 0.9301 0.9454 0.9695 1.0009 1.0500 1.0981 1.1161 1.1505 1.2169 1.2310 1.2723 1.3062 1.3307 1.3376 1.3638 1.4002 1.4370 1.4707 1.4850 1.5190 1.5827 1.6089 1.6493 1.6815 1.7109 1.7300 1.7562 1.7846 1.8836 1.9421 1.9835 2.0211 4.8010 4.8662 4.9072 4.9610 5.0021 5.0156 5.1024 5.1380 6.0708 6.0776 6.3622 6.3776 6.5430 6.5722 6.7153 6.7428 6.9062 6.9957 7.1043 7.1409 7.1713 7.2241 7.2719 7.3323 7.3626 7.4158 7.4350 7.4926 7.5548 7.6098 7.6653 7.7026 7.7701 7.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4194 ev ! total energy = -1035.45800020 Ry Harris-Foulkes estimate = -1035.45800020 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -387.23673199 Ry hartree contribution = 264.31941784 Ry xc contribution = -362.66367143 Ry ewald contribution = -549.87701463 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KHgI3.save init_run : 11.66s CPU 8.21s WALL ( 1 calls) electrons : 316.46s CPU 238.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.57s CPU 5.32s WALL ( 1 calls) potinit : 0.46s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 233.08s CPU 191.62s WALL ( 11 calls) sum_band : 64.91s CPU 35.38s WALL ( 11 calls) v_of_rho : 1.32s CPU 0.70s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 1.26s CPU 0.66s WALL ( 11 calls) newd : 16.44s CPU 9.76s WALL ( 11 calls) mix_rho : 1.19s CPU 0.67s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.08s CPU 0.57s WALL ( 184 calls) cegterg : 218.04s CPU 183.86s WALL ( 88 calls) Called by sum_band: sum_band:bec : 7.44s CPU 3.79s WALL ( 88 calls) addusdens : 13.81s CPU 9.02s WALL ( 11 calls) Called by *egterg: h_psi : 137.97s CPU 102.66s WALL ( 519 calls) s_psi : 16.62s CPU 16.62s WALL ( 519 calls) g_psi : 0.22s CPU 0.20s WALL ( 423 calls) cdiaghg : 41.21s CPU 41.44s WALL ( 503 calls) cegterg:over : 10.26s CPU 10.24s WALL ( 423 calls) cegterg:upda : 8.46s CPU 8.54s WALL ( 423 calls) cegterg:last : 2.68s CPU 2.67s WALL ( 88 calls) cdiaghg:chol : 2.12s CPU 2.20s WALL ( 503 calls) cdiaghg:inve : 1.78s CPU 1.79s WALL ( 503 calls) cdiaghg:para : 3.57s CPU 3.63s WALL ( 1006 calls) Called by h_psi: h_psi:vloc : 110.20s CPU 74.98s WALL ( 519 calls) h_psi:vnl : 26.96s CPU 27.06s WALL ( 519 calls) add_vuspsi : 13.96s CPU 14.10s WALL ( 519 calls) General routines calbec : 25.09s CPU 19.10s WALL ( 607 calls) fft : 4.16s CPU 2.19s WALL ( 335 calls) ffts : 0.28s CPU 0.15s WALL ( 88 calls) fftw : 129.69s CPU 83.13s WALL ( 247720 calls) interpolate : 0.94s CPU 0.52s WALL ( 88 calls) Parallel routines fft_scatter : 69.21s CPU 50.82s WALL ( 248143 calls) PWSCF : 5m38.73s CPU 4m24.86s WALL This run was terminated on: 23:21:14 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=