Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:54: 8 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 72 processors 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 38 29 8 1378 918 138 Max 39 30 9 1382 937 144 Sum 2789 2139 595 99381 66659 10063 bravais-lattice index = 14 lattice parameter (alat) = 13.0153 a.u. unit-cell volume = 1582.3897 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.015320 celldm(2)= 1.000000 celldm(3)= 1.023607 celldm(4)= 0.506029 celldm(5)= 0.506029 celldm(6)= 0.504695 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.504695 0.863298 0.000000 ) a(3) = ( 0.517974 0.297181 0.831358 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.584613 -0.414068 ) b(2) = ( 0.000000 1.158349 -0.414068 ) b(3) = ( 0.000000 0.000000 1.202851 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Cl 7.00 35.45300 Cl( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.3007127), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6014254), wk = 0.0156250 k( 4) = ( 0.0000000 0.2895872 -0.1035170), wk = 0.0312500 k( 5) = ( 0.0000000 0.2895872 0.1971957), wk = 0.0312500 k( 6) = ( 0.0000000 0.2895872 -0.7049424), wk = 0.0312500 k( 7) = ( 0.0000000 0.2895872 -0.4042297), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5791744 0.2070340), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5791744 0.5077467), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5791744 -0.3943914), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1461531 -0.1035170), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1461531 0.1971957), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1461531 -0.7049424), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1461531 -0.4042297), wk = 0.0312500 k( 15) = ( 0.2500000 0.1434340 -0.2070340), wk = 0.0312500 k( 16) = ( 0.2500000 0.1434340 0.0936787), wk = 0.0312500 k( 17) = ( 0.2500000 0.1434340 -0.8084594), wk = 0.0312500 k( 18) = ( 0.2500000 0.1434340 -0.5077467), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7253275 0.1035170), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7253275 0.4042297), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7253275 -0.4979084), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7253275 -0.1971957), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4357403 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4357403 0.3007127), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4357403 -0.6014254), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4357403 -0.3007127), wk = 0.0312500 k( 27) = ( -0.5000000 0.2923063 0.2070340), wk = 0.0156250 k( 28) = ( -0.5000000 0.2923063 0.5077467), wk = 0.0312500 k( 29) = ( -0.5000000 0.2923063 -0.3943914), wk = 0.0156250 k( 30) = ( -0.5000000 0.5818935 0.1035170), wk = 0.0312500 k( 31) = ( -0.5000000 0.5818935 0.4042297), wk = 0.0312500 k( 32) = ( -0.5000000 0.5818935 -0.4979084), wk = 0.0312500 k( 33) = ( -0.5000000 0.5818935 -0.1971957), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2868681 0.4140680), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2868681 0.7147807), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2868681 -0.1873574), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 99381 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 66659 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 238, 82) NL pseudopotentials 0.49 Mb ( 119, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1379) G-vector shells 0.01 Mb ( 1353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 238, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 67.99454, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -550.18493605 Ry Harris-Foulkes estimate = -550.37964995 Ry estimated scf accuracy < 0.29047777 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 2.9 total cpu time spent up to now is 45.8 secs total energy = -550.24048741 Ry Harris-Foulkes estimate = -550.33669141 Ry estimated scf accuracy < 0.17273276 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.2 total cpu time spent up to now is 59.3 secs total energy = -550.28439622 Ry Harris-Foulkes estimate = -550.28847513 Ry estimated scf accuracy < 0.00862899 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.4 total cpu time spent up to now is 74.3 secs total energy = -550.28637248 Ry Harris-Foulkes estimate = -550.28650798 Ry estimated scf accuracy < 0.00047479 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-07, avg # of iterations = 3.8 total cpu time spent up to now is 88.2 secs total energy = -550.28646931 Ry Harris-Foulkes estimate = -550.28649139 Ry estimated scf accuracy < 0.00004674 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.0 secs total energy = -550.28648192 Ry Harris-Foulkes estimate = -550.28648246 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.9 total cpu time spent up to now is 114.5 secs total energy = -550.28648270 Ry Harris-Foulkes estimate = -550.28648276 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 127.2 secs total energy = -550.28648277 Ry Harris-Foulkes estimate = -550.28648276 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.1 total cpu time spent up to now is 140.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8303 PWs) bands (ev): -14.5492 -14.5492 -14.3176 -14.3176 -13.9867 -13.9867 -13.9425 -13.9425 -13.7963 -13.7963 -13.7690 -13.7690 -13.3677 -13.3677 -13.1537 -13.1537 -13.0624 -13.0624 -13.0446 -13.0446 -12.9877 -12.9877 -12.4514 -12.4514 -12.2943 -12.2943 -12.1950 -12.1950 -12.0437 -12.0437 -12.0015 -12.0015 -5.3211 -5.3211 -5.0784 -5.0784 -3.1663 -3.1663 -2.6962 -2.6962 -2.6809 -2.6809 -1.9552 -1.9552 -1.8901 -1.8901 -1.3357 -1.3357 -1.2779 -1.2779 -0.6361 -0.6361 -0.6215 -0.6215 -0.4712 -0.4712 -0.4157 -0.4157 -0.3584 -0.3584 -0.0835 -0.0835 0.0774 0.0774 0.1005 0.1005 0.1748 0.1748 4.4406 4.4406 4.7592 4.7592 6.2876 6.2876 7.5181 7.5181 7.8000 7.8000 8.2201 8.2201 8.2733 8.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3007 ( 8319 PWs) bands (ev): -14.5376 -14.5376 -14.3169 -14.3169 -13.9787 -13.9787 -13.9324 -13.9324 -13.8000 -13.8000 -13.7729 -13.7729 -13.3619 -13.3619 -13.1585 -13.1585 -13.0639 -13.0639 -13.0445 -13.0445 -12.9860 -12.9860 -12.4558 -12.4558 -12.3757 -12.3757 -12.1583 -12.1583 -12.0471 -12.0471 -12.0060 -12.0060 -5.1866 -5.1866 -5.0177 -5.0177 -3.0138 -3.0138 -2.7361 -2.7361 -2.6785 -2.6785 -1.9654 -1.9654 -1.8131 -1.8131 -1.4068 -1.4068 -1.3323 -1.3323 -0.8151 -0.8151 -0.6998 -0.6998 -0.5623 -0.5623 -0.4122 -0.4122 -0.3760 -0.3760 -0.2375 -0.2375 0.0192 0.0192 0.0645 0.0645 0.1753 0.1753 4.7967 4.7967 4.9378 4.9378 6.6227 6.6227 7.3928 7.3928 7.7313 7.7313 7.9770 7.9770 8.1945 8.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6014 ( 8306 PWs) bands (ev): -14.5260 -14.5260 -14.3164 -14.3164 -13.9689 -13.9689 -13.9231 -13.9231 -13.7960 -13.7960 -13.7844 -13.7844 -13.3545 -13.3545 -13.1647 -13.1647 -13.0651 -13.0651 -13.0445 -13.0445 -12.9841 -12.9841 -12.4626 -12.4626 -12.4342 -12.4342 -12.1501 -12.1501 -12.0484 -12.0484 -12.0048 -12.0048 -5.0393 -5.0393 -4.9551 -4.9551 -2.8154 -2.8154 -2.7657 -2.7657 -2.6963 -2.6963 -1.8833 -1.8833 -1.8675 -1.8675 -1.5262 -1.5262 -1.4296 -1.4296 -0.9438 -0.9438 -0.7773 -0.7773 -0.6465 -0.6465 -0.4912 -0.4912 -0.2957 -0.2957 -0.2922 -0.2922 -0.0635 -0.0635 0.0338 0.0338 0.1343 0.1343 5.1107 5.1107 5.1431 5.1431 7.0144 7.0144 7.4654 7.4654 7.7220 7.7220 7.7712 7.7712 8.0879 8.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.1035 ( 8328 PWs) bands (ev): -14.5188 -14.5188 -14.3339 -14.3339 -13.9762 -13.9762 -13.9442 -13.9442 -13.7951 -13.7951 -13.7738 -13.7738 -13.3638 -13.3638 -13.1584 -13.1584 -13.0628 -13.0628 -13.0449 -13.0449 -12.9861 -12.9861 -12.4793 -12.4793 -12.3318 -12.3318 -12.1792 -12.1792 -12.0498 -12.0498 -11.9979 -11.9979 -5.2494 -5.2494 -4.9082 -4.9082 -3.0957 -3.0957 -2.7737 -2.7737 -2.5531 -2.5531 -2.0559 -2.0559 -1.8355 -1.8355 -1.5615 -1.5615 -1.2611 -1.2611 -0.8058 -0.8058 -0.6854 -0.6854 -0.5182 -0.5182 -0.3577 -0.3577 -0.2614 -0.2614 -0.2225 -0.2225 -0.0220 -0.0220 0.0448 0.0448 0.1301 0.1301 4.8137 4.8137 4.9285 4.9285 6.4084 6.4084 7.7366 7.7366 7.9320 7.9320 8.0196 8.0197 8.3950 8.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896 0.1972 ( 8337 PWs) bands (ev): -14.5180 -14.5180 -14.3337 -14.3337 -13.9704 -13.9704 -13.9425 -13.9425 -13.7999 -13.7999 -13.7732 -13.7732 -13.3636 -13.3636 -13.1579 -13.1579 -13.0633 -13.0633 -13.0451 -13.0451 -12.9859 -12.9859 -12.4758 -12.4758 -12.3296 -12.3296 -12.1744 -12.1744 -12.0607 -12.0607 -12.0111 -12.0111 -5.2259 -5.2259 -4.8911 -4.8911 -3.0969 -3.0969 -2.7267 -2.7267 -2.5206 -2.5206 -1.9740 -1.9740 -1.9387 -1.9387 -1.5507 -1.5507 -1.3001 -1.3001 -0.8822 -0.8822 -0.6860 -0.6860 -0.5407 -0.5407 -0.3643 -0.3643 -0.3172 -0.3172 -0.1743 -0.1743 -0.0362 -0.0362 0.0645 0.0645 0.0996 0.0996 4.9274 4.9274 4.9461 4.9461 6.4225 6.4225 7.7889 7.7889 7.8866 7.8866 7.9986 7.9986 8.1087 8.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.7049 ( 8337 PWs) bands (ev): -14.5062 -14.5062 -14.3333 -14.3333 -13.9635 -13.9635 -13.9293 -13.9293 -13.7999 -13.7999 -13.7815 -13.7815 -13.3567 -13.3567 -13.1636 -13.1636 -13.0648 -13.0648 -13.0451 -13.0451 -12.9841 -12.9841 -12.4831 -12.4831 -12.4005 -12.4005 -12.1508 -12.1508 -12.0584 -12.0584 -12.0166 -12.0166 -5.0798 -5.0798 -4.8194 -4.8194 -2.9586 -2.9586 -2.7481 -2.7481 -2.5322 -2.5322 -2.0200 -2.0200 -1.8478 -1.8478 -1.5564 -1.5564 -1.4397 -1.4397 -0.9942 -0.9942 -0.8272 -0.8272 -0.6290 -0.6290 -0.4147 -0.4147 -0.2999 -0.2999 -0.2231 -0.2231 -0.0795 -0.0795 -0.0125 -0.0125 0.0994 0.0994 5.1403 5.1403 5.2359 5.2359 6.7433 6.7433 7.6995 7.6995 7.7727 7.7727 7.9437 7.9437 8.0432 8.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.4042 ( 8334 PWs) bands (ev): -14.5070 -14.5070 -14.3335 -14.3335 -13.9707 -13.9707 -13.9294 -13.9294 -13.7980 -13.7980 -13.7796 -13.7796 -13.3570 -13.3570 -13.1641 -13.1641 -13.0643 -13.0643 -13.0450 -13.0450 -12.9842 -12.9842 -12.4894 -12.4894 -12.3983 -12.3983 -12.1532 -12.1532 -12.0531 -12.0531 -12.0019 -12.0019 -5.1042 -5.1042 -4.8390 -4.8390 -2.9491 -2.9491 -2.7817 -2.7817 -2.6123 -2.6123 -1.9369 -1.9369 -1.8920 -1.8920 -1.5578 -1.5578 -1.3655 -1.3655 -1.0030 -1.0030 -0.7573 -0.7573 -0.6192 -0.6192 -0.4549 -0.4549 -0.2898 -0.2898 -0.1935 -0.1935 -0.0515 -0.0515 -0.0122 -0.0122 0.1008 0.1008 5.0779 5.0779 5.1782 5.1782 6.7301 6.7301 7.5731 7.5731 7.8554 7.8554 7.8995 7.8995 8.2425 8.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5792 0.2070 ( 8352 PWs) bands (ev): -14.4809 -14.4809 -14.3574 -14.3574 -13.9595 -13.9595 -13.9508 -13.9508 -13.7921 -13.7921 -13.7811 -13.7811 -13.3591 -13.3591 -13.1642 -13.1642 -13.0632 -13.0632 -13.0455 -13.0455 -12.9843 -12.9843 -12.5177 -12.5177 -12.3499 -12.3499 -12.1723 -12.1723 -12.0551 -12.0551 -11.9955 -11.9955 -5.1682 -5.1682 -4.7209 -4.7209 -2.9987 -2.9987 -2.7908 -2.7908 -2.5533 -2.5533 -2.0664 -2.0664 -1.8535 -1.8535 -1.7998 -1.7998 -1.1547 -1.1547 -0.9792 -0.9792 -0.8201 -0.8201 -0.6103 -0.6103 -0.3983 -0.3983 -0.2934 -0.2934 -0.0852 -0.0852 -0.0740 -0.0740 -0.0299 -0.0299 0.0929 0.0929 5.0318 5.0318 5.2196 5.2196 6.5138 6.5138 7.7140 7.7140 8.0984 8.0984 8.3051 8.3051 8.3451 8.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5792 0.5077 ( 8330 PWs) bands (ev): -14.4807 -14.4807 -14.3567 -14.3567 -13.9584 -13.9584 -13.9436 -13.9436 -13.7987 -13.7987 -13.7791 -13.7791 -13.3589 -13.3589 -13.1633 -13.1633 -13.0638 -13.0638 -13.0455 -13.0455 -12.9841 -12.9841 -12.5019 -12.5019 -12.3690 -12.3690 -12.1602 -12.1602 -12.0651 -12.0651 -12.0081 -12.0081 -5.1443 -5.1443 -4.6947 -4.6947 -3.0459 -3.0459 -2.6938 -2.6938 -2.4780 -2.4780 -2.1712 -2.1712 -1.8799 -1.8799 -1.7619 -1.7619 -1.2330 -1.2330 -1.0045 -1.0045 -0.7672 -0.7672 -0.5592 -0.5592 -0.4085 -0.4085 -0.2872 -0.2872 -0.1886 -0.1886 -0.1442 -0.1442 -0.0017 -0.0017 0.0874 0.0874 5.1172 5.1172 5.2715 5.2715 6.4889 6.4889 7.7048 7.7048 8.0060 8.0060 8.1164 8.1164 8.3889 8.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5792-0.3944 ( 8330 PWs) bands (ev): -14.4803 -14.4803 -14.3562 -14.3562 -13.9532 -13.9532 -13.9409 -13.9409 -13.8009 -13.8009 -13.7812 -13.7812 -13.3586 -13.3586 -13.1627 -13.1627 -13.0641 -13.0641 -13.0458 -13.0458 -12.9839 -12.9839 -12.5047 -12.5047 -12.3532 -12.3532 -12.1653 -12.1653 -12.0667 -12.0667 -12.0286 -12.0286 -5.1134 -5.1134 -4.6788 -4.6788 -3.0365 -3.0365 -2.5873 -2.5873 -2.5712 -2.5712 -2.0355 -2.0355 -1.9734 -1.9734 -1.7338 -1.7338 -1.2339 -1.2339 -1.1780 -1.1780 -0.7853 -0.7853 -0.6075 -0.6075 -0.3633 -0.3633 -0.2160 -0.2160 -0.2017 -0.2017 -0.1718 -0.1718 0.0108 0.0108 0.0368 0.0368 5.1530 5.1530 5.3519 5.3519 6.5317 6.5317 7.7478 7.7478 8.0342 8.0342 8.0649 8.0649 8.3288 8.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462-0.1035 ( 8328 PWs) bands (ev): -14.5188 -14.5188 -14.3339 -14.3339 -13.9762 -13.9762 -13.9442 -13.9442 -13.7951 -13.7951 -13.7738 -13.7738 -13.3638 -13.3638 -13.1584 -13.1584 -13.0628 -13.0628 -13.0449 -13.0449 -12.9861 -12.9861 -12.4793 -12.4793 -12.3318 -12.3318 -12.1792 -12.1792 -12.0498 -12.0498 -11.9979 -11.9979 -5.2494 -5.2494 -4.9082 -4.9082 -3.0957 -3.0957 -2.7737 -2.7737 -2.5531 -2.5531 -2.0559 -2.0559 -1.8355 -1.8355 -1.5615 -1.5615 -1.2611 -1.2611 -0.8058 -0.8058 -0.6854 -0.6854 -0.5182 -0.5182 -0.3577 -0.3577 -0.2614 -0.2614 -0.2225 -0.2225 -0.0220 -0.0220 0.0448 0.0448 0.1301 0.1301 4.8137 4.8137 4.9285 4.9285 6.4084 6.4084 7.7366 7.7366 7.9320 7.9320 8.0196 8.0196 8.3950 8.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462 0.1972 ( 8337 PWs) bands (ev): -14.5180 -14.5180 -14.3337 -14.3337 -13.9704 -13.9704 -13.9425 -13.9425 -13.7999 -13.7999 -13.7732 -13.7732 -13.3636 -13.3636 -13.1579 -13.1579 -13.0633 -13.0633 -13.0451 -13.0451 -12.9859 -12.9859 -12.4758 -12.4758 -12.3296 -12.3296 -12.1744 -12.1744 -12.0607 -12.0607 -12.0111 -12.0111 -5.2259 -5.2259 -4.8911 -4.8911 -3.0969 -3.0969 -2.7267 -2.7267 -2.5206 -2.5206 -1.9740 -1.9740 -1.9387 -1.9387 -1.5507 -1.5507 -1.3001 -1.3001 -0.8822 -0.8822 -0.6860 -0.6860 -0.5407 -0.5407 -0.3643 -0.3643 -0.3172 -0.3172 -0.1743 -0.1743 -0.0362 -0.0362 0.0645 0.0645 0.0996 0.0996 4.9274 4.9274 4.9461 4.9461 6.4225 6.4225 7.7889 7.7889 7.8866 7.8866 7.9986 7.9986 8.1087 8.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462-0.7049 ( 8337 PWs) bands (ev): -14.5062 -14.5062 -14.3333 -14.3333 -13.9635 -13.9635 -13.9293 -13.9293 -13.7999 -13.7999 -13.7815 -13.7815 -13.3567 -13.3567 -13.1636 -13.1636 -13.0648 -13.0648 -13.0451 -13.0451 -12.9841 -12.9841 -12.4831 -12.4831 -12.4005 -12.4005 -12.1508 -12.1508 -12.0584 -12.0584 -12.0166 -12.0166 -5.0798 -5.0798 -4.8194 -4.8194 -2.9586 -2.9586 -2.7481 -2.7481 -2.5322 -2.5322 -2.0200 -2.0200 -1.8478 -1.8478 -1.5564 -1.5564 -1.4397 -1.4397 -0.9942 -0.9942 -0.8272 -0.8272 -0.6290 -0.6290 -0.4147 -0.4147 -0.2999 -0.2999 -0.2231 -0.2231 -0.0795 -0.0795 -0.0125 -0.0125 0.0994 0.0994 5.1403 5.1403 5.2359 5.2359 6.7433 6.7433 7.6995 7.6995 7.7727 7.7727 7.9437 7.9437 8.0432 8.0433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462-0.4042 ( 8334 PWs) bands (ev): -14.5070 -14.5070 -14.3335 -14.3335 -13.9707 -13.9707 -13.9294 -13.9294 -13.7980 -13.7980 -13.7796 -13.7796 -13.3570 -13.3570 -13.1641 -13.1641 -13.0643 -13.0643 -13.0450 -13.0450 -12.9842 -12.9842 -12.4894 -12.4894 -12.3983 -12.3983 -12.1532 -12.1532 -12.0531 -12.0531 -12.0019 -12.0019 -5.1042 -5.1042 -4.8390 -4.8390 -2.9491 -2.9491 -2.7817 -2.7817 -2.6123 -2.6123 -1.9369 -1.9369 -1.8920 -1.8920 -1.5578 -1.5578 -1.3655 -1.3655 -1.0030 -1.0030 -0.7573 -0.7573 -0.6192 -0.6192 -0.4549 -0.4549 -0.2898 -0.2898 -0.1935 -0.1935 -0.0515 -0.0515 -0.0122 -0.0122 0.1008 0.1008 5.0779 5.0779 5.1782 5.1782 6.7301 6.7301 7.5731 7.5731 7.8554 7.8554 7.8995 7.8995 8.2425 8.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1434-0.2070 ( 8314 PWs) bands (ev): -14.5324 -14.5324 -14.3170 -14.3170 -13.9808 -13.9808 -13.9316 -13.9316 -13.7927 -13.7927 -13.7770 -13.7770 -13.3600 -13.3600 -13.1596 -13.1596 -13.0641 -13.0641 -13.0449 -13.0449 -12.9854 -12.9854 -12.4566 -12.4566 -12.3848 -12.3848 -12.1684 -12.1684 -12.0554 -12.0554 -11.9960 -11.9960 -5.1819 -5.1819 -4.9241 -4.9241 -2.9972 -2.9972 -2.9382 -2.9382 -2.5195 -2.5195 -2.0563 -2.0563 -1.7749 -1.7749 -1.3473 -1.3473 -1.2355 -1.2355 -0.9283 -0.9283 -0.8776 -0.8776 -0.5480 -0.5480 -0.4013 -0.4013 -0.3791 -0.3791 -0.1562 -0.1562 -0.0648 -0.0648 0.0986 0.0986 0.1671 0.1671 4.8644 4.8644 5.0100 5.0100 6.6841 6.6841 7.3630 7.3630 7.5882 7.5882 8.1554 8.1554 8.1967 8.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1434 0.0937 ( 8324 PWs) bands (ev): -14.5415 -14.5415 -14.3177 -14.3177 -13.9744 -13.9744 -13.9426 -13.9426 -13.7952 -13.7952 -13.7747 -13.7747 -13.3649 -13.3649 -13.1540 -13.1540 -13.0629 -13.0629 -13.0462 -13.0462 -12.9868 -12.9868 -12.4526 -12.4526 -12.2970 -12.2970 -12.1937 -12.1937 -12.0908 -12.0908 -11.9960 -11.9960 -5.2824 -5.2824 -4.9571 -4.9571 -3.1426 -3.1426 -2.8452 -2.8452 -2.4082 -2.4082 -1.9980 -1.9980 -1.9134 -1.9134 -1.3179 -1.3179 -1.2304 -1.2304 -1.0147 -1.0147 -0.6459 -0.6459 -0.4645 -0.4645 -0.4085 -0.4085 -0.3632 -0.3632 -0.0326 -0.0326 -0.0183 -0.0183 0.0395 0.0395 0.1423 0.1423 4.7515 4.7515 4.8421 4.8421 6.4024 6.4024 7.4083 7.4083 7.6654 7.6654 8.1276 8.1276 8.2289 8.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1434-0.8085 ( 8314 PWs) bands (ev): -14.5302 -14.5302 -14.3170 -14.3170 -13.9634 -13.9634 -13.9349 -13.9349 -13.8012 -13.8012 -13.7760 -13.7760 -13.3594 -13.3594 -13.1589 -13.1589 -13.0652 -13.0652 -13.0450 -13.0450 -12.9850 -12.9850 -12.4567 -12.4567 -12.3732 -12.3732 -12.1672 -12.1672 -12.0743 -12.0743 -12.0163 -12.0163 -5.1427 -5.1427 -4.8824 -4.8824 -2.9787 -2.9787 -2.8887 -2.8887 -2.4048 -2.4048 -2.0745 -2.0745 -1.8126 -1.8126 -1.4779 -1.4779 -1.2430 -1.2430 -1.0587 -1.0587 -0.7654 -0.7654 -0.5618 -0.5618 -0.4634 -0.4634 -0.4281 -0.4281 -0.1231 -0.1231 -0.0113 -0.0113 0.0069 0.0069 0.1203 0.1203 4.9701 4.9701 5.1248 5.1248 6.7225 6.7225 7.2954 7.2954 7.6473 7.6473 8.1552 8.1552 8.2104 8.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1434-0.5077 ( 8340 PWs) bands (ev): -14.5211 -14.5211 -14.3164 -14.3164 -13.9722 -13.9722 -13.9198 -13.9198 -13.7983 -13.7983 -13.7800 -13.7800 -13.3532 -13.3532 -13.1658 -13.1658 -13.0663 -13.0663 -13.0440 -13.0440 -12.9834 -12.9834 -12.4636 -12.4636 -12.4388 -12.4388 -12.1578 -12.1578 -12.0451 -12.0451 -12.0143 -12.0143 -5.0324 -5.0324 -4.8466 -4.8466 -2.9842 -2.9842 -2.7818 -2.7818 -2.5654 -2.5654 -1.9594 -1.9594 -1.8264 -1.8264 -1.6020 -1.6020 -1.2617 -1.2617 -0.9777 -0.9777 -0.8927 -0.8927 -0.6601 -0.6601 -0.5950 -0.5950 -0.3478 -0.3478 -0.1230 -0.1230 -0.0584 -0.0584 0.0009 0.0009 0.1348 0.1348 5.1160 5.1160 5.2714 5.2714 7.0596 7.0596 7.3521 7.3521 7.4733 7.4733 8.0298 8.0298 8.2062 8.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7253 0.1035 ( 8359 PWs) bands (ev): -14.5011 -14.5011 -14.3342 -14.3342 -13.9708 -13.9708 -13.9309 -13.9309 -13.7946 -13.7946 -13.7798 -13.7798 -13.3556 -13.3556 -13.1653 -13.1653 -13.0652 -13.0652 -13.0445 -13.0445 -12.9835 -12.9835 -12.4913 -12.4913 -12.4043 -12.4043 -12.1619 -12.1619 -12.0493 -12.0493 -12.0079 -12.0079 -5.0914 -5.0914 -4.7378 -4.7378 -2.9883 -2.9883 -2.8980 -2.8980 -2.4860 -2.4860 -2.0140 -2.0140 -1.8495 -1.8495 -1.5769 -1.5769 -1.1823 -1.1823 -1.1324 -1.1324 -0.9706 -0.9706 -0.6450 -0.6450 -0.5055 -0.5055 -0.1972 -0.1972 -0.1530 -0.1530 -0.0539 -0.0539 0.0022 0.0022 0.1013 0.1013 5.1001 5.1001 5.3150 5.3150 6.7672 6.7672 7.6414 7.6414 7.8231 7.8231 7.9101 7.9101 8.3060 8.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7253 0.4042 ( 8336 PWs) bands (ev): -14.5109 -14.5109 -14.3342 -14.3342 -13.9641 -13.9641 -13.9426 -13.9426 -13.7932 -13.7932 -13.7811 -13.7811 -13.3605 -13.3605 -13.1590 -13.1590 -13.0633 -13.0633 -13.0466 -13.0466 -12.9851 -12.9851 -12.4816 -12.4816 -12.3348 -12.3348 -12.1791 -12.1791 -12.0929 -12.0929 -11.9943 -11.9943 -5.1991 -5.1991 -4.7763 -4.7763 -3.0743 -3.0743 -2.8621 -2.8621 -2.3953 -2.3953 -2.0724 -2.0724 -1.8607 -1.8607 -1.5196 -1.5196 -1.2826 -1.2826 -1.0434 -1.0434 -0.7716 -0.7716 -0.4985 -0.4985 -0.4168 -0.4168 -0.2756 -0.2756 -0.1811 -0.1811 -0.0808 -0.0808 0.0243 0.0243 0.0948 0.0948 4.9482 4.9482 5.1571 5.1571 6.4629 6.4629 7.6983 7.6983 7.8881 7.8881 8.0269 8.0269 8.0832 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7253-0.4979 ( 8340 PWs) bands (ev): -14.5102 -14.5102 -14.3340 -14.3340 -13.9544 -13.9544 -13.9446 -13.9446 -13.7976 -13.7976 -13.7810 -13.7810 -13.3603 -13.3603 -13.1585 -13.1585 -13.0638 -13.0638 -13.0468 -13.0468 -12.9850 -12.9850 -12.4780 -12.4780 -12.3316 -12.3316 -12.1753 -12.1753 -12.1055 -12.1055 -12.0059 -12.0059 -5.1735 -5.1735 -4.7585 -4.7585 -3.0783 -3.0783 -2.8181 -2.8181 -2.3379 -2.3379 -2.0561 -2.0561 -1.9220 -1.9220 -1.5094 -1.5094 -1.3103 -1.3103 -1.1674 -1.1674 -0.6479 -0.6479 -0.5236 -0.5236 -0.4634 -0.4634 -0.3641 -0.3641 -0.1360 -0.1360 -0.0734 -0.0734 0.0131 0.0131 0.0719 0.0719 4.9965 4.9965 5.2279 5.2279 6.4650 6.4650 7.5617 7.5617 7.8775 7.8775 8.0145 8.0146 8.3182 8.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7253-0.1972 ( 8352 PWs) bands (ev): -14.5004 -14.5004 -14.3340 -14.3340 -13.9644 -13.9644 -13.9292 -13.9292 -13.8007 -13.8007 -13.7781 -13.7781 -13.3553 -13.3553 -13.1647 -13.1647 -13.0658 -13.0658 -13.0446 -13.0446 -12.9833 -12.9833 -12.4847 -12.4847 -12.4066 -12.4066 -12.1609 -12.1609 -12.0582 -12.0582 -12.0180 -12.0180 -5.0656 -5.0656 -4.7160 -4.7160 -2.9761 -2.9761 -2.8806 -2.8806 -2.4195 -2.4195 -2.0787 -2.0787 -1.8651 -1.8651 -1.5518 -1.5518 -1.2813 -1.2813 -1.1682 -1.1682 -0.9247 -0.9247 -0.5724 -0.5724 -0.4935 -0.4935 -0.2835 -0.2835 -0.1777 -0.1777 -0.0991 -0.0991 0.0242 0.0242 0.0899 0.0899 5.1390 5.1390 5.3791 5.3791 6.7724 6.7724 7.6289 7.6289 7.6657 7.6657 7.8784 7.8784 8.4731 8.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4357 0.0000 ( 8344 PWs) bands (ev): -14.4813 -14.4813 -14.3572 -14.3572 -13.9575 -13.9575 -13.9529 -13.9529 -13.7976 -13.7976 -13.7754 -13.7754 -13.3600 -13.3600 -13.1635 -13.1635 -13.0638 -13.0638 -13.0446 -13.0446 -12.9843 -12.9843 -12.4992 -12.4992 -12.3747 -12.3747 -12.1641 -12.1641 -12.0409 -12.0409 -12.0120 -12.0120 -5.1687 -5.1687 -4.7161 -4.7161 -3.0367 -3.0367 -2.7622 -2.7622 -2.4513 -2.4513 -2.0975 -2.0975 -1.9720 -1.9720 -1.7854 -1.7854 -1.2202 -1.2202 -0.8517 -0.8517 -0.8014 -0.8014 -0.5391 -0.5391 -0.4581 -0.4581 -0.2889 -0.2889 -0.2521 -0.2521 -0.0966 -0.0966 0.0361 0.0361 0.1516 0.1516 5.0920 5.0920 5.1981 5.1981 6.4787 6.4787 7.6604 7.6604 8.1881 8.1881 8.4041 8.4042 8.4410 8.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4357 0.3007 ( 8335 PWs) bands (ev): -14.4807 -14.4807 -14.3567 -14.3567 -13.9590 -13.9590 -13.9428 -13.9428 -13.7995 -13.7995 -13.7785 -13.7785 -13.3589 -13.3589 -13.1634 -13.1634 -13.0637 -13.0637 -13.0455 -13.0455 -12.9841 -12.9841 -12.5095 -12.5095 -12.3544 -12.3544 -12.1684 -12.1684 -12.0656 -12.0656 -12.0066 -12.0066 -5.1435 -5.1435 -4.6968 -4.6968 -3.0171 -3.0171 -2.7166 -2.7166 -2.5268 -2.5268 -2.0591 -2.0591 -1.9758 -1.9758 -1.6779 -1.6779 -1.3452 -1.3452 -0.9459 -0.9459 -0.8098 -0.8098 -0.5060 -0.5060 -0.4382 -0.4382 -0.2952 -0.2952 -0.1694 -0.1694 -0.1446 -0.1446 -0.0014 -0.0014 0.0975 0.0975 5.0964 5.0964 5.2772 5.2772 6.5045 6.5045 7.7329 7.7329 8.0060 8.0060 8.1980 8.1980 8.4195 8.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4357-0.6014 ( 8346 PWs) bands (ev): -14.4802 -14.4802 -14.3561 -14.3561 -13.9574 -13.9574 -13.9362 -13.9362 -13.7971 -13.7971 -13.7855 -13.7855 -13.3579 -13.3579 -13.1629 -13.1629 -13.0636 -13.0636 -13.0466 -13.0466 -12.9840 -12.9840 -12.5003 -12.5003 -12.3699 -12.3699 -12.1515 -12.1515 -12.0945 -12.0945 -12.0020 -12.0020 -5.1243 -5.1243 -4.6676 -4.6676 -3.0523 -3.0523 -2.6253 -2.6253 -2.4884 -2.4884 -2.1900 -2.1900 -1.8881 -1.8881 -1.6518 -1.6518 -1.4884 -1.4884 -0.8913 -0.8913 -0.7249 -0.7249 -0.6011 -0.6011 -0.3475 -0.3475 -0.3260 -0.3260 -0.1959 -0.1959 -0.1707 -0.1707 -0.0561 -0.0561 0.0504 0.0504 5.1575 5.1575 5.3201 5.3201 6.4534 6.4534 7.8392 7.8392 8.0111 8.0112 8.1430 8.1430 8.1630 8.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4357-0.3007 ( 8335 PWs) bands (ev): -14.4807 -14.4807 -14.3567 -14.3567 -13.9590 -13.9590 -13.9428 -13.9428 -13.7995 -13.7995 -13.7785 -13.7785 -13.3589 -13.3589 -13.1634 -13.1634 -13.0637 -13.0637 -13.0455 -13.0455 -12.9841 -12.9841 -12.5095 -12.5095 -12.3544 -12.3544 -12.1684 -12.1684 -12.0656 -12.0656 -12.0066 -12.0066 -5.1435 -5.1435 -4.6968 -4.6968 -3.0171 -3.0171 -2.7166 -2.7166 -2.5268 -2.5268 -2.0591 -2.0591 -1.9758 -1.9758 -1.6779 -1.6779 -1.3452 -1.3452 -0.9459 -0.9459 -0.8098 -0.8098 -0.5060 -0.5060 -0.4382 -0.4382 -0.2952 -0.2952 -0.1694 -0.1694 -0.1446 -0.1446 -0.0014 -0.0014 0.0975 0.0975 5.0964 5.0964 5.2772 5.2772 6.5045 6.5045 7.7329 7.7329 8.0060 8.0060 8.1980 8.1980 8.4194 8.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2923 0.2070 ( 8352 PWs) bands (ev): -14.4809 -14.4809 -14.3574 -14.3574 -13.9595 -13.9595 -13.9508 -13.9508 -13.7921 -13.7921 -13.7811 -13.7811 -13.3591 -13.3591 -13.1642 -13.1642 -13.0632 -13.0632 -13.0455 -13.0455 -12.9843 -12.9843 -12.5177 -12.5177 -12.3499 -12.3499 -12.1723 -12.1723 -12.0551 -12.0551 -11.9955 -11.9955 -5.1682 -5.1682 -4.7209 -4.7209 -2.9987 -2.9987 -2.7908 -2.7908 -2.5533 -2.5533 -2.0664 -2.0664 -1.8535 -1.8535 -1.7998 -1.7998 -1.1547 -1.1547 -0.9792 -0.9792 -0.8201 -0.8201 -0.6103 -0.6103 -0.3983 -0.3983 -0.2934 -0.2934 -0.0852 -0.0852 -0.0740 -0.0740 -0.0299 -0.0299 0.0929 0.0929 5.0318 5.0318 5.2196 5.2196 6.5138 6.5138 7.7140 7.7140 8.0984 8.0984 8.3052 8.3053 8.3451 8.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2923 0.5077 ( 8330 PWs) bands (ev): -14.4807 -14.4807 -14.3567 -14.3567 -13.9584 -13.9584 -13.9436 -13.9436 -13.7987 -13.7987 -13.7791 -13.7791 -13.3589 -13.3589 -13.1633 -13.1633 -13.0638 -13.0638 -13.0455 -13.0455 -12.9841 -12.9841 -12.5019 -12.5019 -12.3690 -12.3690 -12.1602 -12.1602 -12.0651 -12.0651 -12.0081 -12.0081 -5.1443 -5.1443 -4.6947 -4.6947 -3.0459 -3.0459 -2.6938 -2.6938 -2.4780 -2.4780 -2.1712 -2.1712 -1.8799 -1.8799 -1.7619 -1.7619 -1.2330 -1.2330 -1.0045 -1.0045 -0.7672 -0.7672 -0.5592 -0.5592 -0.4085 -0.4085 -0.2872 -0.2872 -0.1886 -0.1886 -0.1442 -0.1442 -0.0017 -0.0017 0.0874 0.0874 5.1172 5.1172 5.2715 5.2715 6.4889 6.4889 7.7048 7.7048 8.0060 8.0060 8.1164 8.1164 8.3889 8.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2923-0.3944 ( 8330 PWs) bands (ev): -14.4803 -14.4803 -14.3562 -14.3562 -13.9532 -13.9532 -13.9409 -13.9409 -13.8009 -13.8009 -13.7812 -13.7812 -13.3586 -13.3586 -13.1627 -13.1627 -13.0641 -13.0641 -13.0458 -13.0458 -12.9839 -12.9839 -12.5047 -12.5047 -12.3532 -12.3532 -12.1653 -12.1653 -12.0667 -12.0667 -12.0286 -12.0286 -5.1134 -5.1134 -4.6788 -4.6788 -3.0365 -3.0365 -2.5873 -2.5873 -2.5712 -2.5712 -2.0355 -2.0355 -1.9734 -1.9734 -1.7338 -1.7338 -1.2339 -1.2339 -1.1780 -1.1780 -0.7853 -0.7853 -0.6075 -0.6075 -0.3633 -0.3633 -0.2160 -0.2160 -0.2017 -0.2017 -0.1718 -0.1718 0.0108 0.0108 0.0368 0.0368 5.1530 5.1530 5.3519 5.3519 6.5317 6.5317 7.7478 7.7478 8.0342 8.0342 8.0649 8.0649 8.3288 8.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5819 0.1035 ( 8359 PWs) bands (ev): -14.5011 -14.5011 -14.3342 -14.3342 -13.9708 -13.9708 -13.9309 -13.9309 -13.7946 -13.7946 -13.7798 -13.7798 -13.3556 -13.3556 -13.1653 -13.1653 -13.0652 -13.0652 -13.0445 -13.0445 -12.9835 -12.9835 -12.4913 -12.4913 -12.4043 -12.4043 -12.1619 -12.1619 -12.0493 -12.0493 -12.0079 -12.0079 -5.0914 -5.0914 -4.7378 -4.7378 -2.9883 -2.9883 -2.8980 -2.8980 -2.4860 -2.4860 -2.0140 -2.0140 -1.8495 -1.8495 -1.5769 -1.5769 -1.1823 -1.1823 -1.1324 -1.1324 -0.9706 -0.9706 -0.6450 -0.6450 -0.5055 -0.5055 -0.1972 -0.1972 -0.1530 -0.1530 -0.0539 -0.0539 0.0022 0.0022 0.1013 0.1013 5.1001 5.1001 5.3150 5.3150 6.7672 6.7672 7.6414 7.6414 7.8231 7.8231 7.9101 7.9101 8.3060 8.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5819 0.4042 ( 8336 PWs) bands (ev): -14.5109 -14.5109 -14.3342 -14.3342 -13.9641 -13.9641 -13.9426 -13.9426 -13.7932 -13.7932 -13.7811 -13.7811 -13.3605 -13.3605 -13.1590 -13.1590 -13.0633 -13.0633 -13.0466 -13.0466 -12.9851 -12.9851 -12.4816 -12.4816 -12.3348 -12.3348 -12.1791 -12.1791 -12.0929 -12.0929 -11.9943 -11.9943 -5.1991 -5.1991 -4.7763 -4.7763 -3.0743 -3.0743 -2.8621 -2.8621 -2.3953 -2.3953 -2.0724 -2.0724 -1.8607 -1.8607 -1.5196 -1.5196 -1.2826 -1.2826 -1.0434 -1.0434 -0.7716 -0.7716 -0.4985 -0.4985 -0.4168 -0.4168 -0.2756 -0.2756 -0.1811 -0.1811 -0.0808 -0.0808 0.0243 0.0243 0.0948 0.0948 4.9482 4.9482 5.1571 5.1571 6.4629 6.4629 7.6983 7.6983 7.8881 7.8881 8.0269 8.0269 8.0832 8.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5819-0.4979 ( 8340 PWs) bands (ev): -14.5102 -14.5102 -14.3340 -14.3340 -13.9544 -13.9544 -13.9446 -13.9446 -13.7976 -13.7976 -13.7810 -13.7810 -13.3603 -13.3603 -13.1585 -13.1585 -13.0638 -13.0638 -13.0468 -13.0468 -12.9850 -12.9850 -12.4780 -12.4780 -12.3316 -12.3316 -12.1753 -12.1753 -12.1055 -12.1055 -12.0059 -12.0059 -5.1735 -5.1735 -4.7585 -4.7585 -3.0783 -3.0783 -2.8181 -2.8181 -2.3379 -2.3379 -2.0561 -2.0561 -1.9220 -1.9220 -1.5094 -1.5094 -1.3103 -1.3103 -1.1674 -1.1674 -0.6479 -0.6479 -0.5236 -0.5236 -0.4634 -0.4634 -0.3641 -0.3641 -0.1360 -0.1360 -0.0734 -0.0734 0.0131 0.0131 0.0719 0.0719 4.9965 4.9965 5.2279 5.2279 6.4650 6.4650 7.5617 7.5617 7.8775 7.8775 8.0145 8.0146 8.3182 8.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5819-0.1972 ( 8352 PWs) bands (ev): -14.5004 -14.5004 -14.3340 -14.3340 -13.9644 -13.9644 -13.9292 -13.9292 -13.8007 -13.8007 -13.7781 -13.7781 -13.3553 -13.3553 -13.1647 -13.1647 -13.0658 -13.0658 -13.0446 -13.0446 -12.9833 -12.9833 -12.4847 -12.4847 -12.4066 -12.4066 -12.1609 -12.1609 -12.0582 -12.0582 -12.0180 -12.0180 -5.0656 -5.0656 -4.7160 -4.7160 -2.9761 -2.9761 -2.8806 -2.8806 -2.4195 -2.4195 -2.0787 -2.0787 -1.8651 -1.8651 -1.5518 -1.5518 -1.2813 -1.2813 -1.1682 -1.1682 -0.9247 -0.9247 -0.5724 -0.5724 -0.4935 -0.4935 -0.2835 -0.2835 -0.1777 -0.1777 -0.0991 -0.0991 0.0242 0.0242 0.0899 0.0899 5.1390 5.1390 5.3791 5.3791 6.7724 6.7724 7.6289 7.6289 7.6657 7.6657 7.8784 7.8784 8.4731 8.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2869 0.4141 ( 8356 PWs) bands (ev): -14.5161 -14.5161 -14.3165 -14.3165 -13.9750 -13.9750 -13.9178 -13.9178 -13.7954 -13.7954 -13.7803 -13.7803 -13.3516 -13.3516 -13.1669 -13.1669 -13.0671 -13.0671 -13.0436 -13.0436 -12.9827 -12.9827 -12.4651 -12.4651 -12.4437 -12.4437 -12.1649 -12.1649 -12.0373 -12.0373 -12.0280 -12.0280 -5.0058 -5.0058 -4.7598 -4.7598 -3.0902 -3.0902 -2.7499 -2.7499 -2.5207 -2.5207 -1.9373 -1.9373 -1.8640 -1.8640 -1.5980 -1.5980 -1.1547 -1.1547 -1.1497 -1.1497 -1.0077 -1.0077 -0.7861 -0.7861 -0.4533 -0.4533 -0.3158 -0.3158 -0.2221 -0.2221 -0.0542 -0.0542 0.0971 0.0971 0.1343 0.1343 5.1615 5.1615 5.4136 5.4136 7.0652 7.0652 7.3837 7.3837 7.4489 7.4489 8.0246 8.0246 8.4003 8.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2869 0.7148 ( 8345 PWs) bands (ev): -14.5250 -14.5250 -14.3171 -14.3171 -13.9677 -13.9677 -13.9312 -13.9312 -13.7959 -13.7959 -13.7789 -13.7789 -13.3572 -13.3572 -13.1601 -13.1601 -13.0655 -13.0655 -13.0455 -13.0455 -12.9844 -12.9844 -12.4576 -12.4576 -12.3844 -12.3844 -12.1736 -12.1736 -12.0889 -12.0889 -12.0021 -12.0021 -5.1210 -5.1210 -4.8033 -4.8033 -2.9762 -2.9762 -2.9616 -2.9616 -2.3715 -2.3715 -2.1003 -2.1003 -1.8132 -1.8132 -1.3586 -1.3586 -1.2797 -1.2797 -1.1726 -1.1726 -0.9040 -0.9040 -0.5215 -0.5215 -0.4680 -0.4680 -0.3478 -0.3478 -0.1375 -0.1375 -0.0674 -0.0674 0.0435 0.0435 0.1071 0.1071 4.9817 4.9817 5.2568 5.2568 6.7548 6.7548 7.2449 7.2449 7.5764 7.5764 8.0905 8.0905 8.2009 8.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2869-0.1874 ( 8330 PWs) bands (ev): -14.5339 -14.5339 -14.3178 -14.3178 -13.9543 -13.9543 -13.9492 -13.9492 -13.7888 -13.7888 -13.7865 -13.7865 -13.3616 -13.3616 -13.1545 -13.1545 -13.0631 -13.0631 -13.0481 -13.0481 -12.9859 -12.9859 -12.4538 -12.4538 -12.3020 -12.3020 -12.1885 -12.1885 -12.1319 -12.1319 -11.9980 -11.9980 -5.2250 -5.2250 -4.8498 -4.8498 -3.1206 -3.1206 -2.8521 -2.8521 -2.2671 -2.2671 -2.0301 -2.0301 -1.9198 -1.9198 -1.3895 -1.3895 -1.2233 -1.2233 -1.1962 -1.1962 -0.7064 -0.7064 -0.5559 -0.5559 -0.4481 -0.4481 -0.2414 -0.2414 -0.0910 -0.0910 -0.0336 -0.0336 0.0015 0.0015 0.0865 0.0865 4.8540 4.8540 5.1089 5.1089 6.4959 6.4959 7.1333 7.1333 7.8566 7.8566 8.1723 8.1723 8.3004 8.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7311 ev ! total energy = -550.28648278 Ry Harris-Foulkes estimate = -550.28648278 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.59871908 Ry hartree contribution = 235.98186344 Ry xc contribution = -152.14047595 Ry ewald contribution = -238.52915119 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaCl3.save init_run : 3.98s CPU 4.09s WALL ( 1 calls) electrons : 132.29s CPU 133.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.56s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 113.47s CPU 114.78s WALL ( 10 calls) sum_band : 17.70s CPU 17.86s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 1.10s CPU 1.11s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 756 calls) cegterg : 110.02s CPU 111.18s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.24s WALL ( 360 calls) addusdens : 0.46s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 74.58s CPU 75.55s WALL ( 1420 calls) s_psi : 6.38s CPU 6.39s WALL ( 1420 calls) g_psi : 0.09s CPU 0.07s WALL ( 1024 calls) cdiaghg : 23.72s CPU 23.74s WALL ( 1348 calls) cegterg:over : 3.47s CPU 3.55s WALL ( 1024 calls) cegterg:upda : 1.92s CPU 2.01s WALL ( 1024 calls) cegterg:last : 0.77s CPU 0.82s WALL ( 360 calls) cdiaghg:chol : 1.02s CPU 0.99s WALL ( 1348 calls) cdiaghg:inve : 0.66s CPU 0.70s WALL ( 1348 calls) cdiaghg:para : 1.64s CPU 1.56s WALL ( 2696 calls) Called by h_psi: h_psi:vloc : 64.82s CPU 65.76s WALL ( 1420 calls) h_psi:vnl : 9.63s CPU 9.68s WALL ( 1420 calls) add_vuspsi : 5.13s CPU 5.11s WALL ( 1420 calls) General routines calbec : 6.19s CPU 6.24s WALL ( 1780 calls) fft : 0.15s CPU 0.15s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 74.33s CPU 75.43s WALL ( 382088 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 52.49s CPU 52.60s WALL ( 382472 calls) PWSCF : 2m24.77s CPU 2m29.02s WALL This run was terminated on: 6:56:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=