Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:18:29 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 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 115 96 26 4705 3568 503 Max 116 97 27 4709 3598 506 Sum 4163 3469 941 169447 128951 18173 bravais-lattice index = 14 lattice parameter (alat) = 19.6168 a.u. unit-cell volume = 5811.1461 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 144.0000 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)= 19.616788 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 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= 14 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 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0740741 k( 4) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0740741 k( 5) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0740741 k( 6) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0740741 k( 7) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0740741 k( 8) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3535534 0.2041241), wk = 0.0740741 k( 12) = ( -0.3333333 -0.1178511 0.2041241), wk = 0.0740741 k( 13) = ( -0.3333333 -0.4714045 0.4082483), wk = 0.0740741 k( 14) = ( -0.3333333 0.2357023 0.4082483), wk = 0.0740741 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) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 169447 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 128951 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.73 Mb ( 916, 124) NL pseudopotentials 3.47 Mb ( 458, 496) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 4709) G-vector shells 0.01 Mb ( 706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.93 Mb ( 916, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.88 Mb ( 496, 2, 124) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 103.97825, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.5 total cpu time spent up to now is 30.7 secs total energy = -366.18502343 Ry Harris-Foulkes estimate = -366.47497828 Ry estimated scf accuracy < 0.55218539 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 3.9 total cpu time spent up to now is 46.4 secs total energy = -365.87672501 Ry Harris-Foulkes estimate = -367.02163526 Ry estimated scf accuracy < 4.46711883 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 4.1 total cpu time spent up to now is 60.5 secs total energy = -366.36912079 Ry Harris-Foulkes estimate = -366.39708127 Ry estimated scf accuracy < 0.12496563 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 71.6 secs total energy = -366.38731387 Ry Harris-Foulkes estimate = -366.38858241 Ry estimated scf accuracy < 0.00526993 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 6.9 total cpu time spent up to now is 91.1 secs total energy = -366.38871765 Ry Harris-Foulkes estimate = -366.39027765 Ry estimated scf accuracy < 0.00586564 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 2.6 total cpu time spent up to now is 102.0 secs total energy = -366.38938755 Ry Harris-Foulkes estimate = -366.39038822 Ry estimated scf accuracy < 0.00740224 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 113.5 secs total energy = -366.38979687 Ry Harris-Foulkes estimate = -366.38989371 Ry estimated scf accuracy < 0.00040549 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 3.5 total cpu time spent up to now is 125.3 secs total energy = -366.38986866 Ry Harris-Foulkes estimate = -366.38989854 Ry estimated scf accuracy < 0.00014919 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 136.1 secs total energy = -366.38987298 Ry Harris-Foulkes estimate = -366.38990620 Ry estimated scf accuracy < 0.00019837 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.0 total cpu time spent up to now is 146.2 secs total energy = -366.38988834 Ry Harris-Foulkes estimate = -366.38988945 Ry estimated scf accuracy < 0.00000783 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-09, avg # of iterations = 4.2 total cpu time spent up to now is 159.8 secs total energy = -366.38988939 Ry Harris-Foulkes estimate = -366.38988988 Ry estimated scf accuracy < 0.00000251 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 2.4 total cpu time spent up to now is 170.7 secs total energy = -366.38988934 Ry Harris-Foulkes estimate = -366.38989010 Ry estimated scf accuracy < 0.00000499 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 180.6 secs total energy = -366.38988967 Ry Harris-Foulkes estimate = -366.38988973 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 3.9 total cpu time spent up to now is 195.2 secs total energy = -366.38988967 Ry Harris-Foulkes estimate = -366.38988980 Ry estimated scf accuracy < 0.00000089 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.7 total cpu time spent up to now is 207.1 secs total energy = -366.38988973 Ry Harris-Foulkes estimate = -366.38988976 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 217.2 secs total energy = -366.38988974 Ry Harris-Foulkes estimate = -366.38988974 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 4.1 total cpu time spent up to now is 230.7 secs total energy = -366.38988974 Ry Harris-Foulkes estimate = -366.38988975 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 240.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15995 PWs) bands (ev): -9.4278 -9.4278 -8.9004 -8.9004 -8.8793 -8.8793 -8.8793 -8.8793 -8.8793 -8.8793 -8.4848 -8.4848 -8.4843 -8.4843 -8.4842 -8.4842 -8.3357 -8.3357 -8.3354 -8.3354 -8.3354 -8.3354 -8.3159 -8.3159 -8.2250 -8.2250 -8.2250 -8.2250 -8.1033 -8.1033 -8.1032 -8.1032 -3.4585 -3.4585 -3.4585 -3.4585 -3.4578 -3.4578 -2.5866 -2.5866 -2.5841 -2.5841 -2.5841 -2.5841 -2.5796 -2.5796 -1.0444 -1.0444 -1.0444 -1.0444 -0.9708 -0.9708 -0.8463 -0.8463 -0.8463 -0.8463 -0.7597 -0.7597 -0.7127 -0.7127 -0.6216 -0.6216 -0.5804 -0.5804 -0.5804 -0.5804 -0.4685 -0.4685 -0.4685 -0.4685 0.1033 0.1033 0.1107 0.1107 0.1107 0.1107 0.2573 0.2573 0.3424 0.3424 0.3424 0.3424 0.4328 0.4328 0.4328 0.4328 0.6559 0.6559 0.7137 0.7137 0.7137 0.7137 1.0366 1.0366 1.1807 1.1807 1.1807 1.1807 1.2517 1.2517 1.2635 1.2635 1.2635 1.2635 1.3217 1.3217 1.7519 1.7519 1.7808 1.7808 1.7808 1.7808 1.8152 1.8152 1.8185 1.8185 1.8185 1.8185 1.8730 1.8730 1.9113 1.9113 1.9113 1.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9987 0.9987 0.9987 0.9987 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4442 -8.4442 -8.3435 -8.3435 -8.3301 -8.3301 -8.2671 -8.2671 -8.2544 -8.2544 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4507 -2.4507 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0958 0.0958 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3003 1.3003 1.3660 1.3660 1.4433 1.4433 1.6030 1.6030 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2967 0.2967 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.2041 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4443 -8.4443 -8.3435 -8.3435 -8.3301 -8.3301 -8.2670 -8.2670 -8.2543 -8.2543 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4507 -2.4507 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0958 0.0958 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3003 1.3003 1.3660 1.3660 1.4433 1.4433 1.6029 1.6029 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2966 0.2966 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.6124 ( 16101 PWs) bands (ev): -9.1464 -9.1464 -9.1463 -9.1463 -9.1375 -9.1375 -8.9505 -8.9505 -8.6215 -8.6215 -8.6214 -8.6214 -8.5961 -8.5961 -8.3948 -8.3948 -8.3115 -8.3115 -8.3090 -8.3090 -8.3089 -8.3089 -8.2017 -8.2017 -8.1777 -8.1777 -8.1773 -8.1773 -8.1314 -8.1314 -8.1311 -8.1311 -3.6897 -3.6897 -3.3708 -3.3708 -3.2708 -3.2708 -3.2706 -3.2706 -2.5395 -2.5395 -2.1157 -2.1157 -2.0402 -2.0402 -2.0337 -2.0337 -1.0164 -1.0164 -1.0133 -1.0133 -0.9658 -0.9658 -0.8077 -0.8077 -0.7989 -0.7989 -0.6773 -0.6773 -0.5915 -0.5915 -0.5906 -0.5906 -0.1604 -0.1604 -0.0167 -0.0167 0.0694 0.0694 0.0808 0.0808 0.1474 0.1474 0.1632 0.1632 0.2613 0.2613 0.3850 0.3850 0.4036 0.4036 0.4741 0.4741 0.5058 0.5058 0.5317 0.5317 0.7262 0.7262 0.7362 0.7362 0.7567 0.7567 0.8416 0.8416 1.1809 1.1809 1.2197 1.2197 1.3532 1.3532 1.3612 1.3612 1.4182 1.4182 1.4875 1.4875 1.5357 1.5357 1.5966 1.5966 1.6769 1.6769 1.7169 1.7169 1.7654 1.7654 1.8030 1.8030 1.8635 1.8635 1.9079 1.9079 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 0.9999 0.9999 0.5193 0.5193 0.3761 0.3761 0.0090 0.0090 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1179 0.2041 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4442 -8.4442 -8.3436 -8.3436 -8.3301 -8.3301 -8.2671 -8.2671 -8.2543 -8.2543 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4507 -2.4507 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0957 0.0957 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3002 1.3002 1.3660 1.3660 1.4433 1.4433 1.6030 1.6030 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2966 0.2966 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.1179 0.6124 ( 16101 PWs) bands (ev): -9.1464 -9.1464 -9.1463 -9.1463 -9.1375 -9.1375 -8.9505 -8.9505 -8.6215 -8.6215 -8.6214 -8.6214 -8.5960 -8.5960 -8.3947 -8.3947 -8.3115 -8.3115 -8.3090 -8.3090 -8.3089 -8.3089 -8.2017 -8.2017 -8.1777 -8.1777 -8.1773 -8.1773 -8.1314 -8.1314 -8.1311 -8.1311 -3.6897 -3.6897 -3.3708 -3.3708 -3.2708 -3.2708 -3.2706 -3.2706 -2.5395 -2.5395 -2.1157 -2.1157 -2.0402 -2.0402 -2.0337 -2.0337 -1.0165 -1.0165 -1.0133 -1.0133 -0.9658 -0.9658 -0.8077 -0.8077 -0.7989 -0.7989 -0.6773 -0.6773 -0.5915 -0.5915 -0.5906 -0.5906 -0.1604 -0.1604 -0.0167 -0.0167 0.0694 0.0694 0.0808 0.0808 0.1474 0.1474 0.1632 0.1632 0.2613 0.2613 0.3850 0.3850 0.4036 0.4036 0.4741 0.4741 0.5058 0.5058 0.5317 0.5317 0.7262 0.7262 0.7362 0.7362 0.7567 0.7567 0.8416 0.8416 1.1808 1.1808 1.2197 1.2197 1.3532 1.3532 1.3612 1.3612 1.4182 1.4182 1.4875 1.4875 1.5357 1.5357 1.5966 1.5966 1.6769 1.6769 1.7169 1.7169 1.7654 1.7654 1.8030 1.8030 1.8635 1.8635 1.9080 1.9080 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 0.9999 0.9999 0.5193 0.5193 0.3761 0.3761 0.0090 0.0090 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4714 0.4082 ( 16101 PWs) bands (ev): -9.1463 -9.1463 -9.1463 -9.1463 -9.1375 -9.1375 -8.9505 -8.9505 -8.6215 -8.6215 -8.6214 -8.6214 -8.5961 -8.5961 -8.3948 -8.3948 -8.3115 -8.3115 -8.3090 -8.3090 -8.3089 -8.3089 -8.2017 -8.2017 -8.1777 -8.1777 -8.1773 -8.1773 -8.1314 -8.1314 -8.1311 -8.1311 -3.6897 -3.6897 -3.3708 -3.3708 -3.2708 -3.2708 -3.2706 -3.2706 -2.5395 -2.5395 -2.1157 -2.1157 -2.0402 -2.0402 -2.0336 -2.0336 -1.0164 -1.0164 -1.0133 -1.0133 -0.9658 -0.9658 -0.8077 -0.8077 -0.7989 -0.7989 -0.6773 -0.6773 -0.5915 -0.5915 -0.5906 -0.5906 -0.1604 -0.1604 -0.0167 -0.0167 0.0694 0.0694 0.0808 0.0808 0.1474 0.1474 0.1632 0.1632 0.2613 0.2613 0.3850 0.3850 0.4036 0.4036 0.4741 0.4741 0.5058 0.5058 0.5317 0.5317 0.7262 0.7262 0.7362 0.7362 0.7567 0.7567 0.8416 0.8416 1.1809 1.1809 1.2197 1.2197 1.3532 1.3532 1.3612 1.3612 1.4182 1.4182 1.4875 1.4875 1.5357 1.5357 1.5966 1.5966 1.6769 1.6769 1.7169 1.7169 1.7654 1.7654 1.8030 1.8030 1.8635 1.8635 1.9080 1.9080 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 0.9999 0.9999 0.5193 0.5193 0.3760 0.3760 0.0090 0.0090 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4714-0.0000 ( 16112 PWs) bands (ev): -9.2289 -9.2289 -9.0659 -9.0659 -9.0560 -9.0560 -8.8451 -8.8451 -8.8182 -8.8182 -8.6950 -8.6950 -8.6777 -8.6777 -8.3393 -8.3393 -8.3320 -8.3320 -8.3280 -8.3280 -8.2429 -8.2429 -8.1949 -8.1949 -8.1733 -8.1733 -8.1340 -8.1340 -8.1178 -8.1178 -8.0970 -8.0970 -3.8697 -3.8697 -3.3401 -3.3401 -3.1946 -3.1946 -3.0315 -3.0315 -2.8976 -2.8976 -2.0868 -2.0868 -2.0272 -2.0272 -1.7589 -1.7589 -1.2990 -1.2990 -0.9834 -0.9834 -0.9543 -0.9543 -0.8718 -0.8718 -0.7068 -0.7068 -0.6498 -0.6498 -0.5367 -0.5367 -0.4280 -0.4280 -0.2153 -0.2153 -0.1667 -0.1667 -0.0970 -0.0970 -0.0017 -0.0017 0.0458 0.0458 0.2024 0.2024 0.3931 0.3931 0.4477 0.4477 0.4630 0.4630 0.5294 0.5294 0.6598 0.6598 0.6875 0.6875 0.7977 0.7977 0.8797 0.8797 0.9112 0.9112 1.0240 1.0240 1.0445 1.0445 1.0541 1.0541 1.1725 1.1725 1.1967 1.1967 1.3442 1.3442 1.3890 1.3890 1.4701 1.4701 1.5674 1.5674 1.6178 1.6178 1.6640 1.6640 1.7727 1.7727 1.8308 1.8308 1.8477 1.8477 1.8752 1.8752 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 0.6772 0.6772 0.0723 0.0723 0.0002 0.0002 0.0000 0.0000 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 = 0.3333-0.2357-0.0000 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4442 -8.4442 -8.3435 -8.3435 -8.3301 -8.3301 -8.2671 -8.2671 -8.2543 -8.2543 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4507 -2.4507 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0958 0.0958 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3003 1.3003 1.3660 1.3660 1.4433 1.4433 1.6030 1.6030 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2967 0.2967 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2357 0.4082 ( 16112 PWs) bands (ev): -9.2289 -9.2289 -9.0659 -9.0659 -9.0560 -9.0560 -8.8451 -8.8451 -8.8182 -8.8182 -8.6950 -8.6950 -8.6777 -8.6777 -8.3393 -8.3393 -8.3320 -8.3320 -8.3280 -8.3280 -8.2429 -8.2429 -8.1949 -8.1949 -8.1733 -8.1733 -8.1340 -8.1340 -8.1178 -8.1178 -8.0970 -8.0970 -3.8697 -3.8697 -3.3401 -3.3401 -3.1946 -3.1946 -3.0315 -3.0315 -2.8975 -2.8975 -2.0868 -2.0868 -2.0272 -2.0272 -1.7589 -1.7589 -1.2990 -1.2990 -0.9834 -0.9834 -0.9543 -0.9543 -0.8718 -0.8718 -0.7068 -0.7068 -0.6498 -0.6498 -0.5367 -0.5367 -0.4280 -0.4280 -0.2153 -0.2153 -0.1667 -0.1667 -0.0970 -0.0970 -0.0017 -0.0017 0.0458 0.0458 0.2024 0.2024 0.3931 0.3931 0.4477 0.4477 0.4630 0.4630 0.5294 0.5294 0.6598 0.6598 0.6875 0.6875 0.7977 0.7977 0.8797 0.8797 0.9112 0.9112 1.0240 1.0240 1.0445 1.0445 1.0541 1.0541 1.1725 1.1725 1.1967 1.1967 1.3442 1.3442 1.3890 1.3890 1.4701 1.4701 1.5674 1.5674 1.6179 1.6179 1.6640 1.6640 1.7727 1.7727 1.8308 1.8308 1.8477 1.8477 1.8752 1.8752 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 0.6773 0.6773 0.0723 0.0723 0.0002 0.0002 0.0000 0.0000 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 = 0.0000-0.3536 0.2041 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4442 -8.4442 -8.3436 -8.3436 -8.3301 -8.3301 -8.2671 -8.2671 -8.2543 -8.2543 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4507 -2.4507 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0958 0.0958 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3002 1.3002 1.3660 1.3660 1.4433 1.4433 1.6030 1.6030 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2966 0.2966 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.1179 0.2041 ( 16162 PWs) bands (ev): -9.3233 -9.3233 -9.0696 -9.0696 -8.9553 -8.9553 -8.9366 -8.9366 -8.7520 -8.7520 -8.6014 -8.6014 -8.4794 -8.4794 -8.4443 -8.4443 -8.3435 -8.3435 -8.3301 -8.3301 -8.2671 -8.2671 -8.2543 -8.2543 -8.1939 -8.1939 -8.1584 -8.1584 -8.1495 -8.1495 -8.1161 -8.1161 -3.5644 -3.5644 -3.5478 -3.5478 -3.3344 -3.3344 -2.9957 -2.9957 -2.4854 -2.4854 -2.4506 -2.4506 -2.1947 -2.1947 -1.6445 -1.6445 -1.0228 -1.0228 -0.9785 -0.9785 -0.9709 -0.9709 -0.8021 -0.8021 -0.7665 -0.7665 -0.7204 -0.7204 -0.6275 -0.6275 -0.5699 -0.5699 -0.2984 -0.2984 -0.2212 -0.2212 -0.1093 -0.1093 0.0342 0.0342 0.0958 0.0958 0.2470 0.2470 0.2713 0.2713 0.3457 0.3457 0.4446 0.4446 0.4557 0.4557 0.4933 0.4933 0.7075 0.7075 0.8280 0.8280 0.8584 0.8584 0.9812 0.9812 1.0210 1.0210 1.0981 1.0981 1.1435 1.1435 1.2322 1.2322 1.3003 1.3003 1.3660 1.3660 1.4433 1.4433 1.6030 1.6030 1.6688 1.6688 1.6861 1.6861 1.7225 1.7225 1.7616 1.7616 1.8275 1.8275 1.8471 1.8471 1.8875 1.8875 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 0.9999 0.9999 0.9815 0.9815 0.2967 0.2967 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.4714 0.4082 ( 16101 PWs) bands (ev): -9.1464 -9.1464 -9.1463 -9.1463 -9.1375 -9.1375 -8.9505 -8.9505 -8.6215 -8.6215 -8.6214 -8.6214 -8.5960 -8.5960 -8.3948 -8.3948 -8.3115 -8.3115 -8.3090 -8.3090 -8.3089 -8.3089 -8.2017 -8.2017 -8.1777 -8.1777 -8.1773 -8.1773 -8.1314 -8.1314 -8.1311 -8.1311 -3.6897 -3.6897 -3.3708 -3.3708 -3.2708 -3.2708 -3.2706 -3.2706 -2.5395 -2.5395 -2.1157 -2.1157 -2.0402 -2.0402 -2.0337 -2.0337 -1.0164 -1.0164 -1.0133 -1.0133 -0.9658 -0.9658 -0.8077 -0.8077 -0.7989 -0.7989 -0.6773 -0.6773 -0.5915 -0.5915 -0.5906 -0.5906 -0.1604 -0.1604 -0.0167 -0.0167 0.0694 0.0694 0.0808 0.0808 0.1474 0.1474 0.1632 0.1632 0.2613 0.2613 0.3850 0.3850 0.4036 0.4036 0.4741 0.4741 0.5058 0.5058 0.5317 0.5317 0.7262 0.7262 0.7362 0.7362 0.7567 0.7567 0.8416 0.8416 1.1809 1.1809 1.2197 1.2197 1.3532 1.3532 1.3612 1.3612 1.4182 1.4182 1.4875 1.4875 1.5357 1.5357 1.5966 1.5966 1.6769 1.6769 1.7169 1.7169 1.7654 1.7654 1.8030 1.8030 1.8635 1.8635 1.9079 1.9079 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 0.9999 0.9999 0.5193 0.5193 0.3761 0.3761 0.0090 0.0090 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2357 0.4082 ( 16112 PWs) bands (ev): -9.2289 -9.2289 -9.0659 -9.0659 -9.0560 -9.0560 -8.8451 -8.8451 -8.8182 -8.8182 -8.6950 -8.6950 -8.6777 -8.6777 -8.3393 -8.3393 -8.3320 -8.3320 -8.3280 -8.3280 -8.2429 -8.2429 -8.1949 -8.1949 -8.1733 -8.1733 -8.1341 -8.1341 -8.1178 -8.1178 -8.0970 -8.0970 -3.8697 -3.8697 -3.3401 -3.3401 -3.1946 -3.1946 -3.0315 -3.0315 -2.8975 -2.8975 -2.0868 -2.0868 -2.0272 -2.0272 -1.7589 -1.7589 -1.2990 -1.2990 -0.9834 -0.9834 -0.9543 -0.9543 -0.8718 -0.8718 -0.7068 -0.7068 -0.6498 -0.6498 -0.5367 -0.5367 -0.4280 -0.4280 -0.2153 -0.2153 -0.1667 -0.1667 -0.0970 -0.0970 -0.0017 -0.0017 0.0458 0.0458 0.2024 0.2024 0.3931 0.3931 0.4477 0.4477 0.4630 0.4630 0.5294 0.5294 0.6598 0.6598 0.6875 0.6875 0.7977 0.7977 0.8797 0.8797 0.9112 0.9112 1.0240 1.0240 1.0444 1.0444 1.0541 1.0541 1.1725 1.1725 1.1967 1.1967 1.3442 1.3442 1.3890 1.3890 1.4701 1.4701 1.5674 1.5674 1.6178 1.6178 1.6640 1.6640 1.7727 1.7727 1.8308 1.8308 1.8477 1.8477 1.8752 1.8752 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 0.6772 0.6772 0.0723 0.0723 0.0002 0.0002 0.0000 0.0000 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 1.3543 ev ! total energy = -366.38988974 Ry Harris-Foulkes estimate = -366.38988975 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.65724126 Ry hartree contribution = 32.94325389 Ry xc contribution = -201.07650674 Ry ewald contribution = -196.59750976 Ry smearing contrib. (-TS) = -0.00188587 Ry convergence has been achieved in 18 iterations Writing output data file AlAs2.save init_run : 10.64s CPU 6.44s WALL ( 1 calls) electrons : 364.10s CPU 232.87s WALL ( 1 calls) Called by init_run: wfcinit : 9.34s CPU 5.70s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 281.13s CPU 188.99s WALL ( 19 calls) sum_band : 72.06s CPU 37.70s WALL ( 19 calls) v_of_rho : 0.43s CPU 0.22s WALL ( 19 calls) v_h : 0.04s CPU 0.02s WALL ( 19 calls) v_xc : 0.39s CPU 0.21s WALL ( 19 calls) newd : 10.09s CPU 5.71s WALL ( 19 calls) mix_rho : 0.44s CPU 0.23s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.50s CPU 1.29s WALL ( 546 calls) cegterg : 254.76s CPU 175.39s WALL ( 266 calls) Called by sum_band: sum_band:bec : 10.22s CPU 5.21s WALL ( 266 calls) addusdens : 3.48s CPU 2.32s WALL ( 19 calls) Called by *egterg: h_psi : 180.79s CPU 111.90s WALL ( 1023 calls) s_psi : 24.27s CPU 18.13s WALL ( 1023 calls) g_psi : 0.35s CPU 0.26s WALL ( 743 calls) cdiaghg : 24.49s CPU 23.79s WALL ( 995 calls) cegterg:over : 7.66s CPU 7.66s WALL ( 743 calls) cegterg:upda : 9.09s CPU 7.44s WALL ( 743 calls) cegterg:last : 2.77s CPU 2.77s WALL ( 266 calls) cdiaghg:chol : 1.55s CPU 1.44s WALL ( 995 calls) cdiaghg:inve : 1.02s CPU 1.06s WALL ( 995 calls) cdiaghg:para : 1.80s CPU 1.88s WALL ( 1990 calls) Called by h_psi: h_psi:vloc : 127.83s CPU 75.70s WALL ( 1023 calls) h_psi:vnl : 51.78s CPU 35.37s WALL ( 1023 calls) add_vuspsi : 25.98s CPU 17.90s WALL ( 1023 calls) General routines calbec : 43.05s CPU 26.21s WALL ( 1289 calls) fft : 1.12s CPU 0.58s WALL ( 583 calls) ffts : 0.19s CPU 0.11s WALL ( 152 calls) fftw : 151.64s CPU 86.55s WALL ( 387196 calls) interpolate : 0.46s CPU 0.23s WALL ( 152 calls) Parallel routines fft_scatter : 61.91s CPU 38.89s WALL ( 387931 calls) PWSCF : 6m20.30s CPU 4m 8.25s WALL This run was terminated on: 20:22:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=