Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:19: 6 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 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 110 84 22 9550 6412 870 Max 111 85 23 9555 6462 877 Sum 7947 6111 1609 687703 463913 62853 bravais-lattice index = 14 lattice parameter (alat) = 15.9871 a.u. unit-cell volume = 4799.4885 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 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)= 15.987082 celldm(2)= 0.938534 celldm(3)= 1.335697 celldm(4)= 0.349390 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 0.938534 0.000000 ) a(3) = ( 0.000000 0.466679 1.251518 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.065491 -0.397311 ) b(3) = ( 0.000000 0.000000 0.799029 ) 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.2663431), wk = 0.0740741 k( 3) = ( 0.0000000 0.3551637 -0.1324371), wk = 0.0740741 k( 4) = ( 0.0000000 0.3551637 0.1339060), wk = 0.0740741 k( 5) = ( 0.0000000 0.3551637 -0.3987803), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2663431), wk = 0.1481481 k( 8) = ( 0.3333333 0.3551637 -0.1324371), wk = 0.1481481 k( 9) = ( 0.3333333 0.3551637 0.1339060), wk = 0.1481481 k( 10) = ( 0.3333333 0.3551637 -0.3987803), wk = 0.1481481 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 687703 G-vectors FFT dimensions: ( 108, 100, 144) Smooth grid: 463913 G-vectors FFT dimensions: ( 96, 90, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.49 Mb ( 1636, 140) NL pseudopotentials 7.34 Mb ( 818, 588) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9552) G-vector shells 0.07 Mb ( 9446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.98 Mb ( 1636, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.51 Mb ( 588, 2, 140) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 115.84645, renormalised to 116.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 6.4 total cpu time spent up to now is 58.0 secs total energy = -625.04106919 Ry Harris-Foulkes estimate = -625.44073780 Ry estimated scf accuracy < 0.54421822 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 3.6 total cpu time spent up to now is 82.8 secs total energy = -625.13692308 Ry Harris-Foulkes estimate = -625.36141264 Ry estimated scf accuracy < 0.39735875 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.9 secs total energy = -625.24807779 Ry Harris-Foulkes estimate = -625.26733380 Ry estimated scf accuracy < 0.04142721 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 7.2 total cpu time spent up to now is 131.2 secs total energy = -625.25751011 Ry Harris-Foulkes estimate = -625.25831340 Ry estimated scf accuracy < 0.00205604 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.77E-06, avg # of iterations = 7.3 total cpu time spent up to now is 164.9 secs total energy = -625.25877153 Ry Harris-Foulkes estimate = -625.25903952 Ry estimated scf accuracy < 0.00065957 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 3.6 total cpu time spent up to now is 187.7 secs total energy = -625.25893247 Ry Harris-Foulkes estimate = -625.25894561 Ry estimated scf accuracy < 0.00004948 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 2.8 total cpu time spent up to now is 209.5 secs total energy = -625.25894698 Ry Harris-Foulkes estimate = -625.25894854 Ry estimated scf accuracy < 0.00000532 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 4.1 total cpu time spent up to now is 237.5 secs total energy = -625.25894979 Ry Harris-Foulkes estimate = -625.25895036 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 259.7 secs total energy = -625.25895016 Ry Harris-Foulkes estimate = -625.25895016 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 290.4 secs total energy = -625.25895022 Ry Harris-Foulkes estimate = -625.25895021 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-12, avg # of iterations = 2.0 total cpu time spent up to now is 312.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 58015 PWs) bands (ev): -17.0785 -17.0785 -17.0767 -17.0767 -16.9089 -16.9089 -16.9005 -16.9005 -9.1589 -9.1589 -9.1292 -9.1292 -8.8879 -8.8879 -8.8686 -8.8686 -8.7475 -8.7475 -8.7280 -8.7280 -8.6351 -8.6351 -8.6098 -8.6098 -5.8390 -5.8390 -5.8263 -5.8263 -5.6954 -5.6954 -5.6566 -5.6566 -4.5281 -4.5281 -4.5101 -4.5101 -4.4666 -4.4666 -4.4403 -4.4403 -4.3950 -4.3950 -4.3651 -4.3651 -4.3566 -4.3566 -4.3434 -4.3434 -4.2611 -4.2611 -4.2169 -4.2169 -4.2102 -4.2102 -4.1867 -4.1867 -2.8719 -2.8719 -2.8643 -2.8643 -2.7325 -2.7325 -2.7292 -2.7292 -2.6629 -2.6629 -2.6584 -2.6584 -1.8228 -1.8228 -1.7735 -1.7735 0.1820 0.1820 0.3210 0.3210 0.3899 0.3899 0.4823 0.4823 0.7919 0.7919 0.8509 0.8509 0.9731 0.9731 1.0735 1.0735 1.2477 1.2477 1.3049 1.3049 1.3522 1.3522 1.4230 1.4230 1.5580 1.5580 1.6336 1.6336 1.6883 1.6883 1.7232 1.7232 1.8383 1.8383 1.9630 1.9630 2.0463 2.0463 2.3301 2.3301 2.4291 2.4291 2.5690 2.5690 4.4064 4.4064 4.8851 4.8851 6.4569 6.4569 6.9754 6.9754 7.1024 7.1024 7.2107 7.2107 7.2636 7.2636 7.4405 7.4405 7.4859 7.4859 7.6517 7.6517 7.6817 7.6817 7.7013 7.7013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2663 ( 58013 PWs) bands (ev): -17.0785 -17.0785 -17.0767 -17.0767 -16.9089 -16.9089 -16.9005 -16.9005 -9.1608 -9.1607 -9.1303 -9.1302 -8.8912 -8.8909 -8.8676 -8.8672 -8.7461 -8.7460 -8.7274 -8.7273 -8.6273 -8.6272 -8.6133 -8.6132 -5.8385 -5.8381 -5.8264 -5.8260 -5.6971 -5.6970 -5.6570 -5.6568 -4.5195 -4.5135 -4.5077 -4.4990 -4.4639 -4.4594 -4.4387 -4.4243 -4.3969 -4.3936 -4.3810 -4.3705 -4.3668 -4.3583 -4.3520 -4.3471 -4.2661 -4.2632 -4.2247 -4.2227 -4.2157 -4.2146 -4.1865 -4.1855 -2.8781 -2.8760 -2.8639 -2.8625 -2.7347 -2.7343 -2.7300 -2.7262 -2.6674 -2.6636 -2.6608 -2.6585 -1.8158 -1.8136 -1.7892 -1.7875 0.2092 0.2374 0.2998 0.3102 0.3956 0.4557 0.5096 0.5263 0.7784 0.8019 0.8735 0.8953 0.9897 1.0272 1.0686 1.1562 1.2044 1.2174 1.2519 1.2929 1.3188 1.3509 1.4101 1.4365 1.5204 1.5647 1.5865 1.6043 1.6883 1.7139 1.7598 1.7896 1.8151 1.8783 1.9175 1.9793 2.0131 2.0353 2.1701 2.1917 2.4409 2.4668 2.5174 2.5299 4.6000 4.6012 4.8332 4.8348 6.6149 6.6330 6.8506 6.8968 7.0403 7.0868 7.1268 7.2029 7.2824 7.3207 7.3681 7.3863 7.4447 7.4759 7.5070 7.5217 7.7127 7.7291 7.8154 7.8310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552-0.1324 ( 57962 PWs) bands (ev): -17.0781 -17.0781 -17.0770 -17.0770 -16.9085 -16.9085 -16.9006 -16.9006 -9.1425 -9.1423 -9.1169 -9.1165 -8.9029 -8.9026 -8.8895 -8.8892 -8.7552 -8.7550 -8.7288 -8.7285 -8.6334 -8.6322 -8.6183 -8.6175 -5.8371 -5.8345 -5.8290 -5.8262 -5.6886 -5.6856 -5.6471 -5.6457 -4.5314 -4.5199 -4.5149 -4.4974 -4.4756 -4.4511 -4.4431 -4.4247 -4.3965 -4.3893 -4.3716 -4.3628 -4.3512 -4.3405 -4.3327 -4.3301 -4.2630 -4.2570 -4.2276 -4.2209 -4.2011 -4.1977 -4.1791 -4.1760 -2.8770 -2.8752 -2.8665 -2.8633 -2.7380 -2.7346 -2.7294 -2.7253 -2.6670 -2.6647 -2.6575 -2.6559 -1.7951 -1.7921 -1.7518 -1.7491 0.1837 0.2391 0.2889 0.3267 0.3425 0.4186 0.4455 0.4592 0.6480 0.6721 0.7329 0.7581 0.9858 1.0350 1.0801 1.1561 1.2281 1.2431 1.2631 1.3132 1.3625 1.3761 1.4327 1.4341 1.4958 1.5132 1.5753 1.5988 1.7201 1.7916 1.8204 1.8257 1.8736 1.8958 1.9302 1.9920 2.0548 2.1080 2.1164 2.1451 2.3785 2.3864 2.4726 2.4843 4.6710 4.6815 4.8351 4.8399 6.7013 6.7289 6.7894 6.8623 7.1126 7.1699 7.1876 7.2095 7.2466 7.2723 7.4736 7.4775 7.5551 7.6045 7.6131 7.6188 7.6602 7.7389 7.8280 7.8463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552 0.1339 ( 57950 PWs) bands (ev): -17.0781 -17.0781 -17.0770 -17.0770 -16.9085 -16.9085 -16.9006 -16.9006 -9.1447 -9.1445 -9.1182 -9.1180 -8.9094 -8.9090 -8.8789 -8.8788 -8.7583 -8.7581 -8.7290 -8.7286 -8.6362 -8.6354 -8.6113 -8.6110 -5.8366 -5.8347 -5.8299 -5.8275 -5.6864 -5.6833 -5.6474 -5.6458 -4.5343 -4.5237 -4.5165 -4.5033 -4.4641 -4.4403 -4.4245 -4.4138 -4.3987 -4.3893 -4.3803 -4.3785 -4.3586 -4.3444 -4.3393 -4.3350 -4.2604 -4.2557 -4.2214 -4.2156 -4.2019 -4.2003 -4.1782 -4.1753 -2.8770 -2.8733 -2.8709 -2.8686 -2.7395 -2.7345 -2.7298 -2.7256 -2.6675 -2.6641 -2.6633 -2.6592 -1.8334 -1.8307 -1.7520 -1.7497 0.2054 0.2464 0.3293 0.3407 0.4138 0.4593 0.4642 0.4863 0.6766 0.7067 0.7986 0.8199 0.9576 1.0292 1.1048 1.1245 1.1649 1.2205 1.2998 1.3232 1.3747 1.3865 1.4699 1.4927 1.5014 1.5247 1.5582 1.6191 1.6685 1.7336 1.7647 1.7852 1.8691 1.9100 1.9251 1.9726 2.0119 2.0769 2.0804 2.0935 2.3545 2.3722 2.4459 2.4498 4.5855 4.5969 4.8837 4.8862 6.6792 6.7184 6.9103 6.9568 7.1345 7.1375 7.1935 7.2044 7.3080 7.3467 7.4133 7.4800 7.4899 7.5298 7.5558 7.5590 7.7289 7.7871 7.8638 7.9222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552-0.3988 ( 58000 PWs) bands (ev): -17.0781 -17.0781 -17.0770 -17.0770 -16.9086 -16.9086 -16.9006 -16.9006 -9.1446 -9.1441 -9.1183 -9.1179 -8.9095 -8.9093 -8.8820 -8.8813 -8.7554 -8.7553 -8.7294 -8.7285 -8.6288 -8.6279 -8.6186 -8.6178 -5.8372 -5.8352 -5.8280 -5.8261 -5.6887 -5.6854 -5.6476 -5.6459 -4.5210 -4.5173 -4.5078 -4.5011 -4.4567 -4.4409 -4.4239 -4.4210 -4.3987 -4.3950 -4.3863 -4.3782 -4.3689 -4.3560 -4.3391 -4.3341 -4.2608 -4.2553 -4.2246 -4.2197 -4.1999 -4.1977 -4.1796 -4.1768 -2.8778 -2.8765 -2.8704 -2.8638 -2.7389 -2.7329 -2.7310 -2.7266 -2.6686 -2.6644 -2.6607 -2.6595 -1.8194 -1.8167 -1.7480 -1.7450 0.2313 0.2456 0.3063 0.3354 0.3940 0.4038 0.4849 0.4942 0.6518 0.7107 0.7987 0.8243 0.9771 1.0218 1.0801 1.1326 1.1483 1.2044 1.2966 1.3421 1.3645 1.3723 1.4436 1.4739 1.5020 1.5326 1.5732 1.6041 1.6608 1.7388 1.7980 1.8478 1.8822 1.9197 1.9330 1.9747 2.0034 2.0455 2.0703 2.0859 2.3994 2.4096 2.4173 2.4323 4.6858 4.6930 4.8543 4.8575 6.7300 6.7590 6.9392 6.9635 7.0759 7.1033 7.2245 7.2498 7.2874 7.3771 7.4484 7.4711 7.5302 7.5403 7.6116 7.6207 7.7237 7.7313 7.7480 7.7738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 58014 PWs) bands (ev): -17.0780 -17.0780 -17.0771 -17.0771 -16.9068 -16.9068 -16.9026 -16.9026 -9.1347 -9.1345 -9.1164 -9.1164 -8.8982 -8.8982 -8.8843 -8.8838 -8.7467 -8.7466 -8.7388 -8.7386 -8.6367 -8.6364 -8.6268 -8.6268 -5.8330 -5.8305 -5.8269 -5.8237 -5.6845 -5.6843 -5.6651 -5.6650 -4.5295 -4.5182 -4.5163 -4.5098 -4.4712 -4.4526 -4.4484 -4.4395 -4.3895 -4.3858 -4.3691 -4.3657 -4.3497 -4.3482 -4.3460 -4.3363 -4.2518 -4.2423 -4.2313 -4.2239 -4.2074 -4.2001 -4.1901 -4.1815 -2.8821 -2.8815 -2.8768 -2.8684 -2.7433 -2.7361 -2.7356 -2.7260 -2.6656 -2.6636 -2.6617 -2.6568 -1.7238 -1.7228 -1.6972 -1.6947 0.2506 0.2909 0.3082 0.3689 0.4219 0.4549 0.5064 0.5502 0.7266 0.7375 0.8129 0.8305 0.9903 1.0269 1.0356 1.0566 1.1570 1.1650 1.2207 1.2390 1.3509 1.3659 1.4163 1.4171 1.4724 1.4978 1.5424 1.5703 1.6106 1.6486 1.7144 1.7353 1.8476 1.8689 1.9139 1.9396 1.9841 2.0086 2.1180 2.1196 2.2093 2.2286 2.3242 2.3268 4.8321 4.8377 5.0894 5.0925 6.9335 6.9393 7.0385 7.0558 7.1808 7.2388 7.2937 7.3052 7.3974 7.4627 7.5525 7.5639 7.7190 7.7519 7.8274 7.8283 7.8726 7.8810 7.9823 7.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2663 ( 58005 PWs) bands (ev): -17.0780 -17.0780 -17.0771 -17.0771 -16.9068 -16.9068 -16.9026 -16.9026 -9.1361 -9.1355 -9.1179 -9.1175 -8.9012 -8.9008 -8.8851 -8.8848 -8.7457 -8.7455 -8.7383 -8.7381 -8.6321 -8.6311 -8.6256 -8.6250 -5.8329 -5.8306 -5.8269 -5.8238 -5.6856 -5.6853 -5.6655 -5.6653 -4.5193 -4.5159 -4.5075 -4.5005 -4.4619 -4.4505 -4.4304 -4.4246 -4.3947 -4.3898 -4.3791 -4.3692 -4.3653 -4.3586 -4.3497 -4.3438 -4.2572 -4.2481 -4.2390 -4.2301 -4.2078 -4.2008 -4.1905 -4.1823 -2.8856 -2.8836 -2.8802 -2.8694 -2.7420 -2.7381 -2.7338 -2.7284 -2.6686 -2.6653 -2.6617 -2.6595 -1.7187 -1.7175 -1.7004 -1.6975 0.2757 0.3029 0.3266 0.3678 0.4516 0.4898 0.5379 0.5672 0.7271 0.7453 0.8175 0.8662 0.9984 1.0120 1.0380 1.0986 1.1257 1.1459 1.1694 1.1897 1.3134 1.3654 1.4106 1.4285 1.4646 1.5016 1.5687 1.5971 1.6527 1.6948 1.7359 1.7510 1.8281 1.8741 1.8841 1.8974 1.9876 1.9939 2.0368 2.0498 2.2194 2.2360 2.2995 2.3265 4.9057 4.9108 5.0404 5.0453 6.8860 6.9300 7.0182 7.0513 7.2003 7.2308 7.2377 7.2671 7.4575 7.5086 7.5685 7.5882 7.6369 7.6587 7.7013 7.7361 7.7890 7.8050 7.9363 7.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552-0.1324 ( 58007 PWs) bands (ev): -17.0778 -17.0778 -17.0773 -17.0773 -16.9066 -16.9066 -16.9026 -16.9026 -9.1194 -9.1189 -9.1042 -9.1038 -8.9082 -8.9078 -8.8987 -8.8984 -8.7557 -8.7554 -8.7424 -8.7421 -8.6414 -8.6406 -8.6351 -8.6345 -5.8311 -5.8297 -5.8264 -5.8240 -5.6760 -5.6741 -5.6550 -5.6542 -4.5317 -4.5266 -4.5099 -4.5037 -4.4708 -4.4539 -4.4375 -4.4283 -4.3824 -4.3729 -4.3648 -4.3565 -4.3535 -4.3423 -4.3347 -4.3321 -4.2476 -4.2383 -4.2316 -4.2223 -4.2008 -4.1939 -4.1828 -4.1778 -2.8843 -2.8820 -2.8786 -2.8701 -2.7442 -2.7396 -2.7331 -2.7281 -2.6671 -2.6643 -2.6621 -2.6583 -1.6926 -1.6912 -1.6648 -1.6606 0.1977 0.2648 0.2887 0.3320 0.3528 0.4278 0.4532 0.4950 0.6722 0.7015 0.7591 0.8140 0.9720 1.0170 1.0496 1.1115 1.1410 1.1657 1.1969 1.2324 1.3380 1.3848 1.4136 1.4257 1.4908 1.5282 1.5462 1.5790 1.6880 1.7280 1.7738 1.7829 1.8445 1.8851 1.9133 1.9247 1.9879 2.0080 2.0462 2.0846 2.1027 2.1214 2.2442 2.2616 4.9694 4.9818 5.0772 5.0850 6.9614 7.0013 7.1116 7.1660 7.2221 7.2886 7.3374 7.3765 7.4223 7.4338 7.5466 7.5690 7.6022 7.6291 7.7062 7.7212 7.7938 7.8500 7.9061 7.9306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552 0.1339 ( 58003 PWs) bands (ev): -17.0778 -17.0778 -17.0773 -17.0773 -16.9066 -16.9066 -16.9026 -16.9026 -9.1221 -9.1220 -9.1057 -9.1055 -8.9110 -8.9105 -8.8914 -8.8912 -8.7584 -8.7583 -8.7442 -8.7440 -8.6412 -8.6403 -8.6297 -8.6290 -5.8304 -5.8295 -5.8262 -5.8242 -5.6753 -5.6734 -5.6553 -5.6546 -4.5336 -4.5265 -4.5157 -4.5059 -4.4579 -4.4430 -4.4259 -4.4146 -4.3809 -4.3786 -4.3727 -4.3660 -4.3533 -4.3497 -4.3408 -4.3388 -4.2464 -4.2386 -4.2301 -4.2210 -4.2016 -4.1947 -4.1834 -4.1776 -2.8860 -2.8847 -2.8772 -2.8750 -2.7457 -2.7414 -2.7332 -2.7289 -2.6699 -2.6673 -2.6638 -2.6609 -1.7182 -1.7157 -1.6701 -1.6672 0.2348 0.2926 0.3135 0.3547 0.4214 0.4800 0.5056 0.5279 0.6982 0.7051 0.7946 0.8112 0.9672 1.0066 1.0588 1.0751 1.1145 1.1377 1.1822 1.2176 1.3425 1.3833 1.4408 1.4537 1.4902 1.5372 1.5769 1.6047 1.6563 1.6793 1.7200 1.7518 1.8263 1.8704 1.9142 1.9408 1.9642 1.9765 2.0111 2.0398 2.1193 2.1452 2.2329 2.2416 4.8839 4.8929 5.0552 5.0627 6.8921 6.9349 7.0044 7.0242 7.2788 7.3024 7.3181 7.3444 7.4406 7.4569 7.5321 7.5528 7.6226 7.6617 7.7426 7.7670 7.9163 7.9324 7.9689 7.9801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3552-0.3988 ( 57951 PWs) bands (ev): -17.0778 -17.0778 -17.0773 -17.0773 -16.9066 -16.9066 -16.9026 -16.9026 -9.1214 -9.1207 -9.1060 -9.1053 -8.9121 -8.9116 -8.8948 -8.8942 -8.7562 -8.7558 -8.7436 -8.7429 -8.6381 -8.6371 -8.6325 -8.6316 -5.8310 -5.8300 -5.8257 -5.8237 -5.6765 -5.6744 -5.6554 -5.6546 -4.5211 -4.5168 -4.5129 -4.5081 -4.4482 -4.4374 -4.4244 -4.4159 -4.3901 -4.3862 -4.3758 -4.3684 -4.3653 -4.3585 -4.3451 -4.3391 -4.2465 -4.2384 -4.2301 -4.2218 -4.1995 -4.1928 -4.1835 -4.1784 -2.8866 -2.8845 -2.8792 -2.8722 -2.7450 -2.7389 -2.7342 -2.7298 -2.6693 -2.6649 -2.6643 -2.6619 -1.7047 -1.7044 -1.6639 -1.6601 0.2559 0.2841 0.3135 0.3191 0.3966 0.4573 0.4774 0.5166 0.6757 0.6982 0.7924 0.8406 0.9656 0.9809 1.0417 1.0712 1.1288 1.1470 1.2109 1.2405 1.3189 1.3689 1.4354 1.4743 1.5051 1.5332 1.5503 1.6124 1.6779 1.7104 1.7640 1.8068 1.8178 1.8492 1.8720 1.9202 1.9663 2.0018 2.0171 2.0516 2.1449 2.1661 2.1773 2.2269 4.9508 4.9631 5.0449 5.0569 6.9098 7.0018 7.0304 7.0828 7.1701 7.1874 7.3960 7.4228 7.4423 7.4721 7.5482 7.5733 7.6796 7.7116 7.7344 7.7638 7.8062 7.8470 7.9115 7.9474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3054 ev ! total energy = -625.25895022 Ry Harris-Foulkes estimate = -625.25895022 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.89221258 Ry hartree contribution = 129.08840774 Ry xc contribution = -215.48883703 Ry ewald contribution = -374.96630835 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2HgI4.save init_run : 13.59s CPU 9.22s WALL ( 1 calls) electrons : 418.16s CPU 300.53s WALL ( 1 calls) Called by init_run: wfcinit : 9.28s CPU 5.91s WALL ( 1 calls) potinit : 0.62s CPU 0.57s WALL ( 1 calls) Called by electrons: c_bands : 317.77s CPU 244.33s WALL ( 12 calls) sum_band : 81.86s CPU 42.99s WALL ( 12 calls) v_of_rho : 0.63s CPU 0.33s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.58s CPU 0.30s WALL ( 12 calls) newd : 18.14s CPU 13.05s WALL ( 12 calls) mix_rho : 0.60s CPU 0.32s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.73s CPU 1.42s WALL ( 250 calls) cegterg : 274.12s CPU 221.91s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.88s CPU 2.48s WALL ( 120 calls) addusdens : 7.60s CPU 4.98s WALL ( 12 calls) Called by *egterg: h_psi : 199.04s CPU 146.11s WALL ( 659 calls) s_psi : 15.64s CPU 15.69s WALL ( 659 calls) g_psi : 0.39s CPU 0.42s WALL ( 529 calls) cdiaghg : 23.88s CPU 24.00s WALL ( 639 calls) cegterg:over : 14.13s CPU 14.10s WALL ( 529 calls) cegterg:upda : 13.18s CPU 13.20s WALL ( 529 calls) cegterg:last : 4.99s CPU 5.01s WALL ( 131 calls) cdiaghg:chol : 1.10s CPU 1.16s WALL ( 639 calls) cdiaghg:inve : 0.89s CPU 0.86s WALL ( 639 calls) cdiaghg:para : 1.80s CPU 1.82s WALL ( 1278 calls) Called by h_psi: h_psi:vloc : 161.60s CPU 108.89s WALL ( 659 calls) h_psi:vnl : 36.06s CPU 36.07s WALL ( 659 calls) add_vuspsi : 19.25s CPU 19.34s WALL ( 659 calls) General routines calbec : 33.13s CPU 25.04s WALL ( 779 calls) fft : 2.56s CPU 1.35s WALL ( 366 calls) ffts : 0.38s CPU 0.22s WALL ( 96 calls) fftw : 200.97s CPU 126.60s WALL ( 236560 calls) interpolate : 0.88s CPU 0.49s WALL ( 96 calls) Parallel routines fft_scatter : 83.22s CPU 65.19s WALL ( 237022 calls) PWSCF : 7m26.69s CPU 5m27.52s WALL This run was terminated on: 3:24:34 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=