Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:32 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 138 105 28 7937 5320 755 Max 139 106 29 7943 5348 760 Sum 4969 3809 1041 285847 191929 27319 bravais-lattice index = 14 lattice parameter (alat) = 19.2355 a.u. unit-cell volume = 4553.1758 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 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)= 19.235521 celldm(2)= 0.703802 celldm(3)= 1.119113 celldm(4)= 0.583340 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 0.703802 0.000000 ) a(3) = ( 0.000000 0.652823 0.908975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.420854 -1.020453 ) b(3) = ( 0.000000 0.000000 1.100140 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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) Al 3.00 26.98150 Al( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3264116 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4544877 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3264116 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4544877 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 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 0.3667133), wk = 0.0740741 k( 3) = ( 0.0000000 0.4736181 -0.3401510), wk = 0.0740741 k( 4) = ( 0.0000000 0.4736181 0.0265623), wk = 0.0740741 k( 5) = ( 0.0000000 0.4736181 -0.7068643), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3667133), wk = 0.1481481 k( 8) = ( 0.3333333 0.4736181 -0.3401510), wk = 0.1481481 k( 9) = ( 0.3333333 0.4736181 0.0265623), wk = 0.1481481 k( 10) = ( 0.3333333 0.4736181 -0.7068643), 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: 285847 G-vectors FFT dimensions: ( 96, 72, 108) Smooth grid: 191929 G-vectors FFT dimensions: ( 90, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.32 Mb ( 1336, 212) NL pseudopotentials 8.32 Mb ( 668, 816) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7943) G-vector shells 0.06 Mb ( 7747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.29 Mb ( 1336, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 175.97999, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -1259.89818397 Ry Harris-Foulkes estimate = -1260.40017173 Ry estimated scf accuracy < 0.80670001 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 2.9 total cpu time spent up to now is 103.4 secs total energy = -1260.09442738 Ry Harris-Foulkes estimate = -1260.18838113 Ry estimated scf accuracy < 0.16999567 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 6.5 total cpu time spent up to now is 142.2 secs total energy = -1260.13489246 Ry Harris-Foulkes estimate = -1260.13572719 Ry estimated scf accuracy < 0.00595726 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 9.9 total cpu time spent up to now is 193.4 secs total energy = -1260.13603905 Ry Harris-Foulkes estimate = -1260.13648589 Ry estimated scf accuracy < 0.00102101 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 224.1 secs total energy = -1260.13627055 Ry Harris-Foulkes estimate = -1260.13627339 Ry estimated scf accuracy < 0.00002267 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 254.7 secs total energy = -1260.13627781 Ry Harris-Foulkes estimate = -1260.13627863 Ry estimated scf accuracy < 0.00000413 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.1 total cpu time spent up to now is 283.7 secs total energy = -1260.13627915 Ry Harris-Foulkes estimate = -1260.13627921 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 313.1 secs total energy = -1260.13627928 Ry Harris-Foulkes estimate = -1260.13627927 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-12, avg # of iterations = 3.8 total cpu time spent up to now is 351.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23987 PWs) bands (ev): -13.2175 -13.2175 -13.0551 -13.0551 -13.0282 -13.0282 -12.9972 -12.9972 -12.5991 -12.5991 -12.5501 -12.5501 -12.5500 -12.5500 -12.5432 -12.5432 -12.5245 -12.5245 -12.4817 -12.4817 -12.4702 -12.4702 -12.4553 -12.4553 -12.4269 -12.4269 -12.4136 -12.4136 -12.4035 -12.4035 -12.3812 -12.3812 -12.3351 -12.3351 -12.3300 -12.3300 -12.3251 -12.3251 -12.3188 -12.3188 -12.3143 -12.3143 -12.3022 -12.3022 -12.2977 -12.2977 -12.2940 -12.2940 -11.8791 -11.8791 -11.8788 -11.8788 -11.8773 -11.8773 -11.8769 -11.8769 -11.8730 -11.8730 -11.8721 -11.8721 -11.8694 -11.8694 -11.8690 -11.8690 -11.8667 -11.8667 -11.8630 -11.8630 -11.8563 -11.8563 -11.8556 -11.8556 -3.9765 -3.9765 -3.8072 -3.8072 -3.6017 -3.6017 -3.4830 -3.4830 -3.0253 -3.0253 -2.8259 -2.8259 -2.5265 -2.5265 -2.1940 -2.1940 -2.1314 -2.1314 -2.0841 -2.0841 -2.0598 -2.0598 -2.0410 -2.0410 -1.9583 -1.9583 -1.9471 -1.9471 -1.8630 -1.8630 -1.5870 -1.5870 -1.5335 -1.5335 -1.4298 -1.4298 -1.3864 -1.3864 -1.3131 -1.3131 -1.0527 -1.0527 -1.0230 -1.0230 -0.9518 -0.9518 -0.8868 -0.8868 -0.7829 -0.7829 -0.7154 -0.7154 -0.5724 -0.5724 -0.5466 -0.5466 -0.5105 -0.5105 -0.4751 -0.4751 -0.4307 -0.4307 -0.3959 -0.3959 -0.3268 -0.3268 -0.2176 -0.2176 -0.1522 -0.1522 -0.1458 -0.1458 -0.0767 -0.0767 -0.0287 -0.0287 -0.0157 -0.0157 0.0546 0.0546 0.1170 0.1170 0.1403 0.1403 0.1909 0.1909 0.2242 0.2242 0.2602 0.2602 0.2826 0.2826 0.3646 0.3646 0.3700 0.3700 0.4246 0.4246 0.5552 0.5552 0.5842 0.5842 0.7880 0.7880 5.3489 5.3489 5.4655 5.4655 5.5125 5.5125 5.7148 5.7148 5.7913 5.7913 5.8036 5.8036 5.8579 5.8579 5.9147 5.9147 6.0049 6.0049 6.1533 6.1533 6.2247 6.2247 6.3476 6.3476 7.1106 7.1106 7.5379 7.5379 7.9311 7.9311 8.0631 8.0631 8.1558 8.1558 8.3227 8.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3667 ( 24032 PWs) bands (ev): -13.1800 -13.1800 -13.0941 -13.0941 -13.0309 -13.0309 -13.0086 -13.0086 -12.5727 -12.5727 -12.5537 -12.5537 -12.5391 -12.5391 -12.5370 -12.5370 -12.5149 -12.5149 -12.4922 -12.4922 -12.4833 -12.4833 -12.4710 -12.4710 -12.4323 -12.4323 -12.4276 -12.4276 -12.3860 -12.3860 -12.3814 -12.3814 -12.3358 -12.3358 -12.3319 -12.3319 -12.3203 -12.3203 -12.3164 -12.3164 -12.3115 -12.3115 -12.3050 -12.3050 -12.2967 -12.2967 -12.2932 -12.2932 -11.8799 -11.8799 -11.8795 -11.8795 -11.8769 -11.8769 -11.8760 -11.8760 -11.8731 -11.8731 -11.8724 -11.8724 -11.8695 -11.8695 -11.8688 -11.8688 -11.8650 -11.8650 -11.8632 -11.8632 -11.8565 -11.8565 -11.8557 -11.8557 -3.8741 -3.8741 -3.7781 -3.7781 -3.6949 -3.6949 -3.6202 -3.6202 -2.9520 -2.9520 -2.7346 -2.7346 -2.6041 -2.6041 -2.1918 -2.1918 -2.0991 -2.0991 -2.0499 -2.0499 -2.0249 -2.0249 -1.9744 -1.9744 -1.9648 -1.9648 -1.8834 -1.8834 -1.7638 -1.7638 -1.6993 -1.6993 -1.6184 -1.6184 -1.6016 -1.6016 -1.5230 -1.5230 -1.3150 -1.3150 -0.9907 -0.9907 -0.9401 -0.9401 -0.9143 -0.9143 -0.8672 -0.8672 -0.7405 -0.7405 -0.7257 -0.7257 -0.6142 -0.6142 -0.5647 -0.5647 -0.5400 -0.5400 -0.5185 -0.5185 -0.4028 -0.4028 -0.3765 -0.3765 -0.3147 -0.3147 -0.2621 -0.2621 -0.2205 -0.2205 -0.1124 -0.1124 -0.0864 -0.0864 -0.0462 -0.0462 -0.0144 -0.0144 0.0821 0.0821 0.1047 0.1047 0.1415 0.1415 0.1831 0.1831 0.2557 0.2557 0.3030 0.3030 0.3355 0.3355 0.3460 0.3460 0.4257 0.4257 0.4401 0.4401 0.4889 0.4889 0.6485 0.6485 0.7552 0.7552 5.3438 5.3438 5.4192 5.4192 5.5270 5.5270 5.5872 5.5872 5.6272 5.6272 5.6813 5.6813 5.9575 5.9575 6.0454 6.0454 6.0814 6.0814 6.1525 6.1525 6.2791 6.2791 6.3733 6.3733 7.4410 7.4410 7.6527 7.6527 7.7798 7.7798 7.9137 7.9137 8.2813 8.2813 8.3817 8.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4736-0.3402 ( 24012 PWs) bands (ev): -13.1368 -13.1368 -13.0709 -13.0709 -13.0321 -13.0321 -12.9819 -12.9819 -12.5979 -12.5979 -12.5829 -12.5829 -12.5578 -12.5578 -12.5529 -12.5529 -12.5144 -12.5144 -12.5049 -12.5049 -12.4948 -12.4948 -12.4764 -12.4764 -12.4389 -12.4389 -12.4283 -12.4283 -12.3854 -12.3854 -12.3615 -12.3615 -12.3332 -12.3332 -12.3302 -12.3302 -12.3258 -12.3258 -12.3190 -12.3190 -12.3116 -12.3116 -12.3073 -12.3073 -12.3018 -12.3018 -12.2924 -12.2924 -11.8796 -11.8796 -11.8784 -11.8784 -11.8769 -11.8769 -11.8761 -11.8761 -11.8732 -11.8732 -11.8716 -11.8716 -11.8706 -11.8706 -11.8692 -11.8692 -11.8659 -11.8659 -11.8651 -11.8651 -11.8585 -11.8585 -11.8554 -11.8554 -3.6995 -3.6995 -3.6161 -3.6161 -3.6102 -3.6102 -3.6025 -3.6025 -2.9773 -2.9773 -2.7201 -2.7201 -2.6284 -2.6284 -2.2184 -2.2184 -2.1008 -2.1008 -2.0772 -2.0772 -2.0365 -2.0365 -1.9763 -1.9763 -1.9673 -1.9673 -1.8210 -1.8210 -1.7168 -1.7168 -1.7044 -1.7044 -1.6461 -1.6461 -1.5466 -1.5466 -1.4632 -1.4632 -1.3865 -1.3865 -1.0487 -1.0487 -1.0100 -1.0100 -0.9786 -0.9786 -0.8231 -0.8231 -0.7660 -0.7660 -0.7339 -0.7339 -0.7002 -0.7002 -0.6139 -0.6139 -0.5913 -0.5913 -0.5482 -0.5482 -0.4609 -0.4609 -0.3771 -0.3771 -0.3312 -0.3312 -0.2625 -0.2625 -0.2187 -0.2187 -0.1920 -0.1920 -0.1286 -0.1286 -0.0873 -0.0873 -0.0483 -0.0483 0.0131 0.0131 0.0317 0.0317 0.1241 0.1241 0.1766 0.1766 0.2143 0.2143 0.2484 0.2484 0.2725 0.2725 0.2969 0.2969 0.3065 0.3065 0.4152 0.4152 0.6628 0.6628 0.7298 0.7298 0.8102 0.8102 5.1289 5.1289 5.4285 5.4285 5.6845 5.6845 5.7412 5.7412 5.8614 5.8614 5.9496 5.9496 6.0218 6.0218 6.0382 6.0382 6.0808 6.0808 6.1548 6.1548 6.3399 6.3399 6.3820 6.3820 7.7833 7.7833 7.9244 7.9244 7.9377 7.9377 7.9957 7.9957 8.3044 8.3044 8.4279 8.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4736 0.0266 ( 23950 PWs) bands (ev): -13.1561 -13.1561 -13.0573 -13.0573 -13.0193 -13.0193 -12.9925 -12.9925 -12.5988 -12.5988 -12.5808 -12.5808 -12.5718 -12.5718 -12.5212 -12.5212 -12.5120 -12.5120 -12.5057 -12.5057 -12.4813 -12.4813 -12.4705 -12.4705 -12.4435 -12.4435 -12.4403 -12.4403 -12.3829 -12.3829 -12.3734 -12.3734 -12.3326 -12.3326 -12.3288 -12.3288 -12.3262 -12.3262 -12.3230 -12.3230 -12.3150 -12.3150 -12.3082 -12.3082 -12.3001 -12.3001 -12.2964 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0.6127 0.7403 0.7403 0.7457 0.7457 5.3375 5.3375 5.4307 5.4307 5.6801 5.6801 5.7570 5.7570 5.8273 5.8273 5.8495 5.8495 5.9697 5.9697 6.0345 6.0345 6.0838 6.0838 6.1863 6.1863 6.3196 6.3196 6.3728 6.3728 7.6098 7.6098 7.7884 7.7884 8.0437 8.0437 8.1100 8.1100 8.2643 8.2643 8.2736 8.2736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4736-0.7069 ( 24001 PWs) bands (ev): -13.1252 -13.1252 -13.0888 -13.0888 -13.0154 -13.0154 -12.9948 -12.9948 -12.6088 -12.6088 -12.5782 -12.5782 -12.5510 -12.5510 -12.5378 -12.5378 -12.5124 -12.5124 -12.5082 -12.5082 -12.5050 -12.5050 -12.4761 -12.4761 -12.4411 -12.4411 -12.4236 -12.4236 -12.3917 -12.3917 -12.3552 -12.3552 -12.3372 -12.3372 -12.3326 -12.3326 -12.3257 -12.3257 -12.3210 -12.3210 -12.3113 -12.3113 -12.3054 -12.3054 -12.3019 -12.3019 -12.2905 -12.2905 -11.8801 -11.8801 -11.8786 -11.8786 -11.8773 -11.8773 -11.8758 -11.8758 -11.8737 -11.8737 -11.8716 -11.8716 -11.8704 -11.8704 -11.8687 -11.8687 -11.8654 -11.8654 -11.8644 -11.8644 -11.8585 -11.8585 -11.8560 -11.8560 -3.7596 -3.7596 -3.6612 -3.6612 -3.6204 -3.6204 -3.4801 -3.4801 -2.8749 -2.8749 -2.8445 -2.8445 -2.4758 -2.4758 -2.3740 -2.3740 -2.1681 -2.1681 -2.0728 -2.0728 -1.9974 -1.9974 -1.9369 -1.9369 -1.8751 -1.8751 -1.8497 -1.8497 -1.7949 -1.7949 -1.7020 -1.7020 -1.6411 -1.6411 -1.6190 -1.6190 -1.5110 -1.5110 -1.3972 -1.3972 -0.9956 -0.9956 -0.9747 -0.9747 -0.9233 -0.9233 -0.8842 -0.8842 -0.7497 -0.7497 -0.6801 -0.6801 -0.6707 -0.6707 -0.6495 -0.6495 -0.5816 -0.5816 -0.5083 -0.5083 -0.4768 -0.4768 -0.3904 -0.3904 -0.3191 -0.3191 -0.2960 -0.2960 -0.2426 -0.2426 -0.1889 -0.1889 -0.1332 -0.1332 -0.0200 -0.0200 0.0095 0.0095 0.0695 0.0695 0.0776 0.0776 0.1153 0.1153 0.1596 0.1596 0.1744 0.1744 0.2387 0.2387 0.2514 0.2514 0.2691 0.2691 0.3167 0.3167 0.4406 0.4406 0.5780 0.5780 0.7098 0.7098 0.7781 0.7781 5.2197 5.2197 5.4563 5.4563 5.5758 5.5758 5.6283 5.6283 5.8711 5.8711 5.9131 5.9131 6.0555 6.0555 6.0975 6.0975 6.1175 6.1175 6.1829 6.1829 6.3556 6.3556 6.3880 6.3880 7.7296 7.7296 7.8638 7.8638 7.9833 7.9833 8.1229 8.1229 8.2009 8.2009 8.3987 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 24008 PWs) bands (ev): -13.1862 -13.1862 -13.1104 -13.1104 -13.0153 -13.0153 -12.9948 -12.9948 -12.5896 -12.5896 -12.5650 -12.5650 -12.5459 -12.5459 -12.5379 -12.5379 -12.5117 -12.5117 -12.4814 -12.4814 -12.4745 -12.4745 -12.4606 -12.4606 -12.4186 -12.4186 -12.4129 -12.4129 -12.4011 -12.4011 -12.3901 -12.3901 -12.3345 -12.3345 -12.3320 -12.3320 -12.3213 -12.3213 -12.3151 -12.3151 -12.3111 -12.3111 -12.3044 -12.3044 -12.3019 -12.3019 -12.2978 -12.2978 -11.8789 -11.8789 -11.8785 -11.8785 -11.8772 -11.8772 -11.8768 -11.8768 -11.8724 -11.8724 -11.8710 -11.8710 -11.8706 -11.8706 -11.8692 -11.8692 -11.8649 -11.8649 -11.8624 -11.8624 -11.8588 -11.8588 -11.8571 -11.8571 -3.9296 -3.9296 -3.8258 -3.8258 -3.6352 -3.6352 -3.5496 -3.5496 -2.9864 -2.9864 -2.8855 -2.8855 -2.3157 -2.3157 -2.2289 -2.2289 -2.1211 -2.1211 -2.0874 -2.0874 -2.0683 -2.0683 -1.9762 -1.9762 -1.9311 -1.9311 -1.9035 -1.9035 -1.8330 -1.8330 -1.6355 -1.6355 -1.6336 -1.6336 -1.5229 -1.5229 -1.4070 -1.4070 -1.3810 -1.3810 -1.0059 -1.0059 -0.9723 -0.9723 -0.9088 -0.9088 -0.8792 -0.8792 -0.8359 -0.8359 -0.7789 -0.7789 -0.6764 -0.6764 -0.6518 -0.6518 -0.4834 -0.4834 -0.4507 -0.4507 -0.4425 -0.4425 -0.4056 -0.4056 -0.2986 -0.2986 -0.1788 -0.1788 -0.1342 -0.1342 -0.1104 -0.1104 -0.0339 -0.0339 -0.0146 -0.0146 0.0518 0.0518 0.0699 0.0699 0.0808 0.0808 0.1107 0.1107 0.1988 0.1988 0.2146 0.2146 0.3155 0.3155 0.3276 0.3276 0.3935 0.3935 0.4116 0.4116 0.4374 0.4374 0.5344 0.5344 0.5898 0.5898 0.6647 0.6647 5.4486 5.4486 5.4904 5.4904 5.5683 5.5683 5.6661 5.6661 5.6960 5.6960 5.7717 5.7717 5.7897 5.7897 5.9464 5.9464 6.0564 6.0564 6.1535 6.1535 6.2066 6.2066 6.2844 6.2844 7.3433 7.3434 7.4470 7.4470 7.8148 7.8148 7.9888 7.9888 8.2555 8.2555 8.2911 8.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3667 ( 23996 PWs) bands (ev): -13.1527 -13.1527 -13.0972 -13.0972 -13.0522 -13.0522 -13.0230 -13.0230 -12.5680 -12.5680 -12.5567 -12.5567 -12.5338 -12.5338 -12.5264 -12.5264 -12.5130 -12.5130 -12.4946 -12.4946 -12.4841 -12.4841 -12.4756 -12.4756 -12.4248 -12.4248 -12.4216 -12.4216 -12.3897 -12.3897 -12.3867 -12.3867 -12.3352 -12.3352 -12.3296 -12.3296 -12.3240 -12.3240 -12.3133 -12.3133 -12.3101 -12.3101 -12.3056 -12.3056 -12.3022 -12.3022 -12.2945 -12.2945 -11.8800 -11.8800 -11.8791 -11.8791 -11.8772 -11.8772 -11.8750 -11.8750 -11.8722 -11.8722 -11.8714 -11.8714 -11.8702 -11.8702 -11.8693 -11.8693 -11.8637 -11.8637 -11.8621 -11.8621 -11.8595 -11.8595 -11.8569 -11.8569 -3.8604 -3.8604 -3.8017 -3.8017 -3.7044 -3.7044 -3.6533 -3.6533 -2.8631 -2.8631 -2.6902 -2.6902 -2.5616 -2.5616 -2.2884 -2.2884 -2.1287 -2.1287 -2.0884 -2.0884 -2.0335 -2.0335 -1.9951 -1.9951 -1.9241 -1.9241 -1.8568 -1.8568 -1.8045 -1.8045 -1.6794 -1.6794 -1.6384 -1.6384 -1.5667 -1.5667 -1.4562 -1.4562 -1.3191 -1.3191 -1.0186 -1.0186 -0.9778 -0.9778 -0.8825 -0.8825 -0.8664 -0.8664 -0.8402 -0.8402 -0.7574 -0.7574 -0.6751 -0.6751 -0.6009 -0.6009 -0.5225 -0.5225 -0.4818 -0.4818 -0.3978 -0.3978 -0.3468 -0.3468 -0.2886 -0.2886 -0.2671 -0.2671 -0.2184 -0.2184 -0.1291 -0.1291 -0.0492 -0.0492 -0.0013 -0.0013 0.0386 0.0386 0.0508 0.0508 0.1405 0.1405 0.1502 0.1502 0.2490 0.2490 0.2665 0.2665 0.2843 0.2843 0.3444 0.3444 0.3727 0.3727 0.4107 0.4107 0.4409 0.4409 0.5023 0.5023 0.6125 0.6125 0.6634 0.6634 5.3926 5.3926 5.4691 5.4691 5.5072 5.5072 5.5660 5.5660 5.6671 5.6671 5.7226 5.7226 5.8492 5.8492 5.9398 5.9398 6.0940 6.0940 6.2212 6.2212 6.2957 6.2957 6.3401 6.3401 7.5130 7.5130 7.5990 7.5990 7.8350 7.8350 7.8730 7.8730 8.2672 8.2672 8.2778 8.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4736-0.3402 ( 24000 PWs) bands (ev): -13.1138 -13.1138 -13.0639 -13.0639 -13.0478 -13.0478 -13.0050 -13.0050 -12.5884 -12.5884 -12.5780 -12.5780 -12.5678 -12.5678 -12.5641 -12.5641 -12.5127 -12.5127 -12.5037 -12.5037 -12.4858 -12.4858 -12.4762 -12.4762 -12.4285 -12.4285 -12.4101 -12.4101 -12.3965 -12.3965 -12.3752 -12.3752 -12.3344 -12.3344 -12.3283 -12.3283 -12.3238 -12.3238 -12.3192 -12.3192 -12.3097 -12.3097 -12.3063 -12.3063 -12.3031 -12.3031 -12.2965 -12.2965 -11.8794 -11.8794 -11.8783 -11.8783 -11.8767 -11.8767 -11.8756 -11.8756 -11.8731 -11.8731 -11.8717 -11.8717 -11.8703 -11.8703 -11.8691 -11.8691 -11.8649 -11.8649 -11.8636 -11.8636 -11.8596 -11.8596 -11.8576 -11.8576 -3.6926 -3.6926 -3.6507 -3.6507 -3.6102 -3.6102 -3.6041 -3.6041 -2.9058 -2.9058 -2.7394 -2.7394 -2.5695 -2.5695 -2.3274 -2.3274 -2.0937 -2.0937 -2.0795 -2.0795 -2.0412 -2.0412 -2.0181 -2.0181 -1.8241 -1.8241 -1.8067 -1.8067 -1.7607 -1.7607 -1.7256 -1.7256 -1.6599 -1.6599 -1.6016 -1.6016 -1.5141 -1.5141 -1.4533 -1.4533 -0.9787 -0.9787 -0.9478 -0.9478 -0.8949 -0.8949 -0.8306 -0.8306 -0.7954 -0.7954 -0.7705 -0.7705 -0.6934 -0.6934 -0.6049 -0.6049 -0.5664 -0.5664 -0.5158 -0.5158 -0.4836 -0.4836 -0.3796 -0.3796 -0.3121 -0.3121 -0.2542 -0.2542 -0.2198 -0.2198 -0.1446 -0.1446 -0.1241 -0.1241 -0.0825 -0.0825 -0.0217 -0.0217 -0.0106 -0.0106 0.0522 0.0522 0.1104 0.1104 0.1346 0.1346 0.1860 0.1860 0.2395 0.2395 0.2676 0.2676 0.2909 0.2909 0.3288 0.3288 0.4361 0.4361 0.5889 0.5889 0.7398 0.7398 0.7857 0.7857 5.2911 5.2911 5.5435 5.5435 5.5638 5.5638 5.7486 5.7486 5.8555 5.8555 5.9210 5.9210 5.9913 5.9913 6.0422 6.0422 6.1020 6.1020 6.1912 6.1912 6.2561 6.2561 6.3069 6.3069 7.7015 7.7015 7.7874 7.7874 7.9737 7.9737 8.0057 8.0057 8.3479 8.3479 8.3832 8.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4736 0.0266 ( 23976 PWs) bands (ev): -13.1294 -13.1294 -13.0694 -13.0694 -13.0327 -13.0327 -13.0031 -13.0031 -12.5898 -12.5898 -12.5781 -12.5781 -12.5642 -12.5642 -12.5449 -12.5449 -12.5042 -12.5042 -12.4979 -12.4979 -12.4882 -12.4882 -12.4814 -12.4814 -12.4245 -12.4245 -12.4201 -12.4201 -12.3936 -12.3936 -12.3863 -12.3863 -12.3326 -12.3326 -12.3303 -12.3303 -12.3231 -12.3231 -12.3191 -12.3191 -12.3134 -12.3134 -12.3085 -12.3085 -12.3038 -12.3038 -12.2993 -12.2993 -11.8788 -11.8788 -11.8782 -11.8782 -11.8773 -11.8773 -11.8762 -11.8762 -11.8727 -11.8727 -11.8717 -11.8717 -11.8707 -11.8707 -11.8700 -11.8700 -11.8642 -11.8642 -11.8630 -11.8630 -11.8601 -11.8601 -11.8581 -11.8581 -3.7609 -3.7609 -3.6786 -3.6786 -3.5752 -3.5752 -3.5220 -3.5220 -2.9101 -2.9101 -2.7703 -2.7703 -2.5450 -2.5450 -2.3218 -2.3218 -2.1486 -2.1486 -2.1027 -2.1027 -2.0430 -2.0430 -1.9810 -1.9810 -1.9546 -1.9546 -1.8330 -1.8330 -1.7565 -1.7565 -1.7116 -1.7116 -1.5720 -1.5720 -1.5285 -1.5285 -1.5079 -1.5079 -1.4421 -1.4421 -1.0492 -1.0492 -0.9709 -0.9709 -0.8969 -0.8969 -0.8414 -0.8414 -0.8013 -0.8013 -0.7018 -0.7018 -0.6463 -0.6463 -0.5622 -0.5622 -0.5257 -0.5257 -0.5064 -0.5064 -0.4859 -0.4859 -0.3821 -0.3821 -0.2926 -0.2926 -0.2285 -0.2285 -0.1688 -0.1688 -0.1309 -0.1309 -0.0914 -0.0914 -0.0560 -0.0560 -0.0128 -0.0128 0.0110 0.0110 0.0378 0.0378 0.0885 0.0885 0.1253 0.1253 0.1519 0.1519 0.1753 0.1753 0.2070 0.2070 0.2695 0.2695 0.2881 0.2881 0.5027 0.5027 0.6263 0.6263 0.6519 0.6519 0.6947 0.6947 5.4676 5.4676 5.5258 5.5258 5.6519 5.6519 5.7271 5.7271 5.7964 5.7964 5.8840 5.8840 5.9038 5.9038 6.0247 6.0247 6.1373 6.1373 6.1922 6.1922 6.2503 6.2503 6.2922 6.2922 7.6056 7.6056 7.7193 7.7193 7.9477 7.9477 8.0452 8.0452 8.2650 8.2650 8.3132 8.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4736-0.7069 ( 23974 PWs) bands (ev): -13.1024 -13.1024 -13.0745 -13.0745 -13.0382 -13.0382 -13.0187 -13.0187 -12.5993 -12.5993 -12.5715 -12.5715 -12.5649 -12.5649 -12.5443 -12.5443 -12.5151 -12.5151 -12.5085 -12.5085 -12.4885 -12.4885 -12.4797 -12.4797 -12.4299 -12.4299 -12.4117 -12.4117 -12.3970 -12.3970 -12.3721 -12.3721 -12.3350 -12.3350 -12.3323 -12.3323 -12.3247 -12.3247 -12.3161 -12.3161 -12.3097 -12.3097 -12.3066 -12.3066 -12.3029 -12.3029 -12.2953 -12.2953 -11.8802 -11.8802 -11.8783 -11.8783 -11.8775 -11.8775 -11.8748 -11.8748 -11.8732 -11.8732 -11.8713 -11.8713 -11.8705 -11.8705 -11.8692 -11.8692 -11.8640 -11.8640 -11.8630 -11.8630 -11.8603 -11.8603 -11.8576 -11.8576 -3.7553 -3.7553 -3.7126 -3.7126 -3.5736 -3.5736 -3.5092 -3.5092 -2.7727 -2.7727 -2.7430 -2.7430 -2.5793 -2.5793 -2.5048 -2.5048 -2.1492 -2.1492 -2.1012 -2.1012 -2.0321 -2.0321 -1.9533 -1.9533 -1.8705 -1.8705 -1.8206 -1.8206 -1.7571 -1.7571 -1.7045 -1.7045 -1.6418 -1.6418 -1.5670 -1.5670 -1.4730 -1.4730 -1.4354 -1.4354 -1.0229 -1.0229 -0.9686 -0.9686 -0.9090 -0.9090 -0.8079 -0.8079 -0.7614 -0.7614 -0.7251 -0.7251 -0.7002 -0.7002 -0.6161 -0.6161 -0.5865 -0.5865 -0.5335 -0.5335 -0.4777 -0.4777 -0.4048 -0.4048 -0.3020 -0.3020 -0.2399 -0.2399 -0.2086 -0.2086 -0.1627 -0.1627 -0.1149 -0.1149 -0.0518 -0.0518 -0.0226 -0.0226 0.0542 0.0542 0.0670 0.0670 0.0777 0.0777 0.1533 0.1533 0.1800 0.1800 0.2095 0.2095 0.2631 0.2631 0.2816 0.2816 0.2926 0.2926 0.5029 0.5029 0.6000 0.6000 0.6719 0.6719 0.7608 0.7608 5.3408 5.3408 5.4934 5.4934 5.5822 5.5822 5.6631 5.6631 5.8051 5.8051 5.8786 5.8786 6.0349 6.0349 6.0892 6.0892 6.1485 6.1485 6.2085 6.2085 6.2741 6.2741 6.3262 6.3262 7.7422 7.7422 7.8288 7.8288 7.8829 7.8829 7.9637 7.9637 8.3043 8.3043 8.4129 8.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0742 ev ! total energy = -1260.13627929 Ry Harris-Foulkes estimate = -1260.13627929 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -643.85387536 Ry hartree contribution = 417.00473841 Ry xc contribution = -357.50745854 Ry ewald contribution = -675.77968380 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlGaCl4.save init_run : 15.68s CPU 11.53s WALL ( 1 calls) electrons : 446.11s CPU 336.43s WALL ( 1 calls) Called by init_run: wfcinit : 12.21s CPU 9.06s WALL ( 1 calls) potinit : 0.44s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 331.88s CPU 274.92s WALL ( 10 calls) sum_band : 102.39s CPU 54.06s WALL ( 10 calls) v_of_rho : 0.33s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.31s CPU 0.15s WALL ( 10 calls) newd : 11.97s CPU 7.49s WALL ( 10 calls) mix_rho : 0.24s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.15s CPU 1.16s WALL ( 210 calls) cegterg : 300.30s CPU 258.66s WALL ( 100 calls) Called by sum_band: sum_band:bec : 10.23s CPU 5.19s WALL ( 100 calls) addusdens : 8.10s CPU 5.36s WALL ( 10 calls) Called by *egterg: h_psi : 191.40s CPU 148.35s WALL ( 486 calls) s_psi : 29.20s CPU 29.25s WALL ( 486 calls) g_psi : 0.41s CPU 0.41s WALL ( 376 calls) cdiaghg : 46.83s CPU 47.51s WALL ( 466 calls) cegterg:over : 14.59s CPU 14.62s WALL ( 376 calls) cegterg:upda : 11.70s CPU 11.86s WALL ( 376 calls) cegterg:last : 4.70s CPU 4.72s WALL ( 100 calls) cdiaghg:chol : 3.18s CPU 3.25s WALL ( 466 calls) cdiaghg:inve : 2.44s CPU 2.42s WALL ( 466 calls) cdiaghg:para : 4.54s CPU 4.59s WALL ( 932 calls) Called by h_psi: h_psi:vloc : 141.78s CPU 98.90s WALL ( 486 calls) h_psi:vnl : 48.26s CPU 48.40s WALL ( 486 calls) add_vuspsi : 24.71s CPU 24.85s WALL ( 486 calls) General routines calbec : 47.21s CPU 35.61s WALL ( 586 calls) fft : 1.14s CPU 0.61s WALL ( 304 calls) ffts : 0.24s CPU 0.12s WALL ( 80 calls) fftw : 188.07s CPU 120.05s WALL ( 278108 calls) interpolate : 0.46s CPU 0.24s WALL ( 80 calls) Parallel routines fft_scatter : 45.18s CPU 35.41s WALL ( 278492 calls) PWSCF : 7m51.63s CPU 6m 3.89s WALL This run was terminated on: 20:26:36 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=