Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:56 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 36 processors 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 k-point group (pool) 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 63 38 11 4347 2056 331 Max 64 39 12 4360 2079 336 Sum 2293 1397 425 156727 74447 12015 bravais-lattice index = 14 lattice parameter (alat) = 11.2106 a.u. unit-cell volume = 2177.9525 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 11.210633 celldm(2)= 1.000000 celldm(3)= 1.763195 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.481013 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.481013 0.876713 0.000000 ) a(3) = ( 0.000000 0.000000 1.763195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.548655 -0.000000 ) b(2) = ( 0.000000 1.140624 -0.000000 ) b(3) = ( 0.000000 0.000000 0.567152 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1890507), wk = 0.0416667 k( 3) = ( 0.0000000 0.2851559 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2851559 0.1890507), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5703118 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5703118 0.1890507), wk = 0.0416667 k( 7) = ( 0.2500000 0.1371637 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.1371637 0.1890507), wk = 0.0833333 k( 9) = ( 0.2500000 0.4223197 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.4223197 0.1890507), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4331481 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4331481 0.1890507), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1479922 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1479922 0.1890507), wk = 0.0833333 k( 15) = ( -0.5000000 -0.2743275 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.2743275 0.1890507), wk = 0.0416667 k( 17) = ( -0.5000000 0.0108284 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0108284 0.1890507), wk = 0.0833333 k( 19) = ( -0.5000000 -0.8446393 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.8446393 0.1890507), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 156727 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 74447 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 532, 96) NL pseudopotentials 1.93 Mb ( 266, 476) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4358) G-vector shells 0.02 Mb ( 2189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 532, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.39 Mb ( 476, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.97549, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.9 total cpu time spent up to now is 27.9 secs total energy = -329.34739030 Ry Harris-Foulkes estimate = -329.70093409 Ry estimated scf accuracy < 0.64730583 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 4.5 total cpu time spent up to now is 39.5 secs total energy = -329.49713957 Ry Harris-Foulkes estimate = -329.56531475 Ry estimated scf accuracy < 0.12851870 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 7.0 total cpu time spent up to now is 53.6 secs total energy = -329.52709352 Ry Harris-Foulkes estimate = -329.52687513 Ry estimated scf accuracy < 0.00405728 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 9.5 total cpu time spent up to now is 70.3 secs total energy = -329.52770481 Ry Harris-Foulkes estimate = -329.52813033 Ry estimated scf accuracy < 0.00086543 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.8 total cpu time spent up to now is 80.9 secs total energy = -329.52788694 Ry Harris-Foulkes estimate = -329.52790031 Ry estimated scf accuracy < 0.00003587 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -329.52790080 Ry Harris-Foulkes estimate = -329.52790168 Ry estimated scf accuracy < 0.00000288 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 2.2 total cpu time spent up to now is 102.6 secs total energy = -329.52790147 Ry Harris-Foulkes estimate = -329.52790158 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 113.1 secs total energy = -329.52790161 Ry Harris-Foulkes estimate = -329.52790160 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 2.1 total cpu time spent up to now is 122.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9283 PWs) bands (ev): -29.1794 -29.1794 -29.1789 -29.1789 -12.0324 -12.0324 -12.0129 -12.0129 -10.9559 -10.9559 -10.8836 -10.8836 -10.8809 -10.8809 -10.8673 -10.8673 -8.2477 -8.2477 -7.8774 -7.8774 -6.8454 -6.8454 -6.7397 -6.7397 -6.6771 -6.6771 -6.5497 -6.5497 -6.5281 -6.5281 -6.1976 -6.1976 -0.1633 -0.1633 0.1220 0.1220 0.1522 0.1522 0.2304 0.2304 0.8135 0.8135 1.3757 1.3757 1.4248 1.4248 1.6519 1.6519 1.7988 1.7988 1.9299 1.9299 2.0600 2.0600 2.1982 2.1982 2.2704 2.2704 2.7725 2.7725 3.2737 3.2737 3.4005 3.4005 3.4723 3.4723 3.6379 3.6379 3.7315 3.7315 3.8774 3.8774 3.9681 3.9681 4.3776 4.3776 4.3883 4.3883 4.4844 4.4844 8.3287 8.3287 8.4203 8.4203 8.9881 8.9881 9.4188 9.4188 9.4387 9.4387 9.5443 9.5443 9.8415 9.8415 9.9481 9.9486 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 0.0000 0.0000 0.0000 0.0000 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 0.1891 ( 9338 PWs) bands (ev): -29.1793 -29.1793 -29.1790 -29.1790 -12.0273 -12.0273 -12.0176 -12.0176 -10.9391 -10.9391 -10.9029 -10.9029 -10.8777 -10.8777 -10.8706 -10.8706 -8.1658 -8.1658 -7.9833 -7.9833 -6.8400 -6.8400 -6.8124 -6.8124 -6.5443 -6.5443 -6.5335 -6.5335 -6.4959 -6.4959 -6.2840 -6.2840 -0.1041 -0.1041 0.0358 0.0358 0.1810 0.1810 0.2060 0.2060 0.8141 0.8141 1.1021 1.1021 1.4522 1.4522 1.5265 1.5265 1.9774 1.9774 2.0872 2.0872 2.2408 2.2408 2.2622 2.2622 2.4841 2.4841 2.5285 2.5285 3.3493 3.3493 3.4625 3.4625 3.4839 3.4839 3.7111 3.7111 3.7421 3.7421 3.8034 3.8034 3.8989 3.8989 4.0513 4.0513 4.4083 4.4083 4.4246 4.4246 8.3634 8.3634 8.8034 8.8034 8.8888 8.8888 9.0487 9.0487 9.5583 9.5583 9.7207 9.7207 9.7332 9.7332 9.9535 9.9535 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 0.0000 0.0000 0.0000 0.0000 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 0.2852-0.0000 ( 9315 PWs) bands (ev): -29.1794 -29.1794 -29.1788 -29.1788 -12.0346 -12.0346 -12.0169 -12.0169 -10.9542 -10.9542 -10.8974 -10.8974 -10.8823 -10.8823 -10.8754 -10.8754 -8.0572 -8.0572 -7.7594 -7.7594 -6.9530 -6.9530 -6.9017 -6.9017 -6.6631 -6.6631 -6.6065 -6.6065 -6.5847 -6.5847 -6.2428 -6.2428 -0.3347 -0.3347 -0.1720 -0.1720 0.2363 0.2363 0.6009 0.6009 1.1904 1.1904 1.3301 1.3301 1.3510 1.3510 1.4775 1.4775 1.6495 1.6495 1.9752 1.9752 2.7168 2.7168 2.7288 2.7288 2.9100 2.9100 2.9737 2.9737 3.0751 3.0751 3.1878 3.1878 3.2970 3.2970 3.4767 3.4767 3.6747 3.6747 3.7886 3.7886 3.8887 3.8887 4.0220 4.0220 4.1029 4.1029 4.3705 4.3705 8.7193 8.7193 8.8677 8.8677 9.0218 9.0218 9.3538 9.3538 9.3699 9.3699 9.5752 9.5752 9.6781 9.6781 9.7741 9.7741 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 0.0000 0.0000 0.0000 0.0000 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 0.2852 0.1891 ( 9318 PWs) bands (ev): -29.1792 -29.1792 -29.1790 -29.1790 -12.0302 -12.0302 -12.0208 -12.0208 -10.9390 -10.9390 -10.9066 -10.9066 -10.8865 -10.8865 -10.8794 -10.8794 -7.9889 -7.9889 -7.8398 -7.8398 -6.9582 -6.9582 -6.9272 -6.9272 -6.6628 -6.6628 -6.6074 -6.6074 -6.4734 -6.4734 -6.3066 -6.3066 -0.2653 -0.2653 -0.1815 -0.1815 0.1881 0.1881 0.4765 0.4765 0.9780 0.9780 1.1027 1.1027 1.3589 1.3589 1.7877 1.7877 2.0587 2.0587 2.1656 2.1656 2.7240 2.7240 2.7658 2.7658 2.8472 2.8472 2.9484 2.9484 3.0454 3.0454 3.1032 3.1032 3.3272 3.3272 3.4256 3.4256 3.6146 3.6146 3.7021 3.7021 3.8818 3.8818 4.0551 4.0551 4.1297 4.1297 4.1715 4.1715 8.6538 8.6538 8.8685 8.8685 9.0721 9.0721 9.3560 9.3560 9.5510 9.5510 9.6054 9.6054 9.7421 9.7421 9.8385 9.8386 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5703 0.0000 ( 9294 PWs) bands (ev): -29.1793 -29.1793 -29.1788 -29.1788 -12.0365 -12.0365 -12.0212 -12.0212 -10.9529 -10.9529 -10.9122 -10.9122 -10.8838 -10.8838 -10.8811 -10.8811 -7.7364 -7.7364 -7.5857 -7.5857 -7.2199 -7.2199 -7.1188 -7.1188 -6.7607 -6.7607 -6.6768 -6.6768 -6.4380 -6.4380 -6.3420 -6.3420 -0.3212 -0.3212 -0.0938 -0.0938 0.3467 0.3467 0.3865 0.3865 1.2179 1.2179 1.2488 1.2488 1.2976 1.2976 1.5518 1.5518 2.1766 2.1766 2.2665 2.2665 2.5668 2.5668 2.7801 2.7801 2.8074 2.8074 3.1349 3.1349 3.2191 3.2191 3.3436 3.3436 3.4523 3.4523 3.4991 3.4991 3.5328 3.5328 3.8224 3.8224 3.9180 3.9180 3.9285 3.9285 4.0102 4.0102 4.0647 4.0647 8.4097 8.4097 8.9118 8.9118 9.2174 9.2174 9.2526 9.2526 9.3190 9.3191 9.3718 9.3718 9.7731 9.7732 9.8310 9.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5703 0.1891 ( 9282 PWs) bands (ev): -29.1792 -29.1792 -29.1789 -29.1789 -12.0325 -12.0325 -12.0248 -12.0248 -10.9394 -10.9394 -10.9154 -10.9154 -10.8906 -10.8906 -10.8864 -10.8864 -7.7105 -7.7105 -7.5845 -7.5845 -7.2602 -7.2602 -7.1219 -7.1219 -6.7604 -6.7604 -6.6768 -6.6768 -6.4209 -6.4209 -6.3384 -6.3384 -0.2588 -0.2588 -0.0218 -0.0218 0.1659 0.1659 0.2030 0.2030 1.2369 1.2369 1.2701 1.2701 1.4067 1.4067 1.5708 1.5708 2.3490 2.3490 2.4278 2.4278 2.5984 2.5984 2.7104 2.7104 2.9690 2.9690 3.1160 3.1160 3.2359 3.2359 3.3119 3.3119 3.3814 3.3814 3.5405 3.5405 3.5676 3.5676 3.7086 3.7086 3.8013 3.8013 3.8464 3.8464 3.9304 3.9304 3.9761 3.9761 8.4696 8.4696 8.8385 8.8385 8.8458 8.8458 9.0972 9.0972 9.7052 9.7052 9.7254 9.7255 9.9204 9.9204 9.9704 9.9705 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 0.0000 0.0000 0.0000 0.0000 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 0.1372-0.0000 ( 9315 PWs) bands (ev): -29.1794 -29.1794 -29.1788 -29.1788 -12.0346 -12.0346 -12.0169 -12.0169 -10.9542 -10.9542 -10.8974 -10.8974 -10.8823 -10.8823 -10.8754 -10.8754 -8.0572 -8.0572 -7.7594 -7.7594 -6.9530 -6.9530 -6.9017 -6.9017 -6.6632 -6.6632 -6.6064 -6.6064 -6.5847 -6.5847 -6.2428 -6.2428 -0.3347 -0.3347 -0.1720 -0.1720 0.2365 0.2365 0.6008 0.6008 1.1905 1.1905 1.3301 1.3301 1.3509 1.3509 1.4774 1.4774 1.6495 1.6495 1.9754 1.9754 2.7168 2.7168 2.7289 2.7289 2.9099 2.9099 2.9737 2.9737 3.0751 3.0751 3.1878 3.1878 3.2971 3.2971 3.4767 3.4767 3.6747 3.6747 3.7886 3.7886 3.8887 3.8887 4.0219 4.0219 4.1030 4.1030 4.3705 4.3705 8.7193 8.7193 8.8677 8.8677 9.0218 9.0218 9.3538 9.3538 9.3700 9.3700 9.5752 9.5752 9.6781 9.6782 9.7741 9.7741 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 0.0000 0.0000 0.0000 0.0000 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 0.1372 0.1891 ( 9318 PWs) bands (ev): -29.1792 -29.1792 -29.1790 -29.1790 -12.0302 -12.0302 -12.0208 -12.0208 -10.9390 -10.9390 -10.9066 -10.9066 -10.8865 -10.8865 -10.8794 -10.8794 -7.9889 -7.9889 -7.8399 -7.8399 -6.9583 -6.9583 -6.9271 -6.9271 -6.6630 -6.6630 -6.6072 -6.6072 -6.4735 -6.4735 -6.3066 -6.3066 -0.2653 -0.2653 -0.1815 -0.1815 0.1882 0.1882 0.4765 0.4765 0.9781 0.9781 1.1026 1.1026 1.3588 1.3588 1.7878 1.7878 2.0588 2.0588 2.1656 2.1656 2.7241 2.7241 2.7658 2.7658 2.8471 2.8471 2.9485 2.9485 3.0453 3.0453 3.1032 3.1032 3.3273 3.3273 3.4255 3.4255 3.6147 3.6147 3.7021 3.7021 3.8817 3.8817 4.0550 4.0550 4.1297 4.1297 4.1716 4.1716 8.6538 8.6538 8.8685 8.8685 9.0722 9.0722 9.3560 9.3560 9.5511 9.5511 9.6054 9.6054 9.7421 9.7421 9.8385 9.8386 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 0.0000 0.0000 0.0000 0.0000 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 0.4223-0.0000 ( 9285 PWs) bands (ev): -29.1793 -29.1793 -29.1788 -29.1788 -12.0370 -12.0370 -12.0206 -12.0206 -10.9525 -10.9525 -10.9067 -10.9067 -10.8896 -10.8896 -10.8817 -10.8817 -7.7504 -7.7504 -7.5953 -7.5953 -7.1346 -7.1346 -7.1248 -7.1248 -6.7749 -6.7749 -6.7249 -6.7249 -6.4254 -6.4254 -6.3545 -6.3545 -0.4228 -0.4228 0.0737 0.0737 0.3218 0.3218 0.8715 0.8715 1.0605 1.0605 1.1617 1.1617 1.2592 1.2592 1.3744 1.3744 1.7672 1.7672 2.2956 2.2956 2.4180 2.4180 2.6746 2.6746 2.7338 2.7338 3.2803 3.2803 3.3821 3.3821 3.4146 3.4146 3.5261 3.5261 3.5634 3.5634 3.7520 3.7520 3.7821 3.7821 3.8976 3.8976 3.9710 3.9710 4.0505 4.0505 4.1014 4.1014 8.3770 8.3770 8.8656 8.8656 8.9054 8.9054 9.1841 9.1841 9.4781 9.4781 9.7381 9.7381 9.8257 9.8257 9.8849 9.8849 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 0.0000 0.0000 0.0000 0.0000 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 0.4223 0.1891 ( 9274 PWs) bands (ev): -29.1792 -29.1792 -29.1789 -29.1789 -12.0334 -12.0334 -12.0238 -12.0238 -10.9389 -10.9389 -10.9090 -10.9090 -10.8963 -10.8963 -10.8882 -10.8882 -7.7068 -7.7068 -7.6279 -7.6279 -7.1436 -7.1436 -7.1375 -7.1375 -6.7660 -6.7660 -6.7423 -6.7423 -6.3952 -6.3952 -6.3609 -6.3609 -0.3302 -0.3302 -0.0866 -0.0866 0.3567 0.3567 0.6019 0.6019 1.0819 1.0819 1.1410 1.1410 1.3665 1.3665 1.4185 1.4185 2.0648 2.0648 2.2969 2.2969 2.5376 2.5376 2.7210 2.7210 2.8347 2.8347 3.1227 3.1227 3.3629 3.3629 3.3902 3.3902 3.5328 3.5328 3.5773 3.5773 3.7453 3.7453 3.7589 3.7589 3.8453 3.8453 3.8982 3.8982 3.9490 3.9490 4.0194 4.0194 8.5016 8.5016 8.6960 8.6960 8.9502 8.9502 9.1711 9.1711 9.4008 9.4008 9.6217 9.6217 9.7122 9.7122 9.8662 9.8662 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4331 0.0000 ( 9295 PWs) bands (ev): -29.1793 -29.1793 -29.1787 -29.1787 -12.0391 -12.0391 -12.0247 -12.0247 -10.9535 -10.9535 -10.9209 -10.9209 -10.8930 -10.8930 -10.8846 -10.8846 -7.7651 -7.7651 -7.6207 -7.6207 -7.0470 -7.0470 -6.9901 -6.9901 -6.8484 -6.8484 -6.7884 -6.7884 -6.4846 -6.4846 -6.2428 -6.2428 -0.1388 -0.1388 -0.1075 -0.1075 -0.0146 -0.0146 0.3711 0.3711 1.1848 1.1848 1.3078 1.3078 1.5846 1.5846 1.7833 1.7833 1.9797 1.9797 2.2969 2.2969 2.3517 2.3517 2.6877 2.6877 2.8324 2.8324 2.9890 2.9890 3.1658 3.1658 3.3638 3.3638 3.4576 3.4576 3.5265 3.5265 3.5469 3.5469 3.6588 3.6588 3.7196 3.7196 3.8895 3.8895 4.1295 4.1295 4.3284 4.3284 8.6911 8.6911 8.8211 8.8211 9.0115 9.0115 9.1765 9.1765 9.2067 9.2067 9.3712 9.3712 9.3859 9.3859 9.5735 9.5735 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4331 0.1891 ( 9306 PWs) bands (ev): -29.1791 -29.1791 -29.1789 -29.1789 -12.0355 -12.0355 -12.0278 -12.0278 -10.9410 -10.9410 -10.9209 -10.9209 -10.8987 -10.8987 -10.8932 -10.8932 -7.7325 -7.7325 -7.6513 -7.6513 -7.0499 -7.0499 -6.9875 -6.9875 -6.8532 -6.8532 -6.8077 -6.8077 -6.4130 -6.4130 -6.2895 -6.2895 -0.1338 -0.1338 -0.0909 -0.0909 0.0376 0.0376 0.2249 0.2249 0.9861 0.9861 1.2305 1.2305 1.8404 1.8404 1.9094 1.9094 2.0853 2.0853 2.4389 2.4389 2.5140 2.5140 2.6416 2.6416 2.7667 2.7667 3.0303 3.0303 3.0720 3.0720 3.3205 3.3205 3.3860 3.3860 3.4621 3.4621 3.5584 3.5584 3.6731 3.6731 3.7528 3.7528 3.8697 3.8697 4.0220 4.0220 4.1654 4.1654 8.5566 8.5566 8.8588 8.8588 8.9755 8.9755 9.1969 9.1969 9.3376 9.3376 9.3563 9.3563 9.5286 9.5286 9.8018 9.8018 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1480-0.0000 ( 9325 PWs) bands (ev): -29.1793 -29.1793 -29.1788 -29.1788 -12.0370 -12.0370 -12.0206 -12.0206 -10.9547 -10.9547 -10.9083 -10.9083 -10.8870 -10.8870 -10.8817 -10.8817 -8.0498 -8.0498 -7.7782 -7.7782 -6.8619 -6.8619 -6.7618 -6.7618 -6.7549 -6.7549 -6.6869 -6.6869 -6.5910 -6.5910 -6.1843 -6.1843 -0.4856 -0.4856 -0.1239 -0.1239 0.2887 0.2887 0.3942 0.3942 0.8467 0.8467 1.6051 1.6051 1.6185 1.6185 1.8712 1.8712 2.0093 2.0093 2.0119 2.0119 2.0917 2.0917 2.7629 2.7629 2.8263 2.8263 2.8738 2.8738 3.0107 3.0107 3.2079 3.2079 3.4518 3.4518 3.4846 3.4846 3.5983 3.5983 3.6126 3.6126 3.7921 3.7921 3.8040 3.8040 4.0576 4.0576 4.5130 4.5130 8.6647 8.6647 8.9532 8.9532 9.0282 9.0282 9.1942 9.1942 9.2612 9.2612 9.2887 9.2887 9.5089 9.5089 10.0235 10.0235 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1480 0.1891 ( 9294 PWs) bands (ev): -29.1792 -29.1792 -29.1789 -29.1789 -12.0329 -12.0329 -12.0243 -12.0243 -10.9402 -10.9402 -10.9127 -10.9127 -10.8938 -10.8938 -10.8871 -10.8871 -7.9878 -7.9878 -7.8531 -7.8531 -6.8499 -6.8499 -6.8102 -6.8102 -6.7453 -6.7453 -6.7093 -6.7093 -6.4490 -6.4490 -6.2618 -6.2618 -0.4133 -0.4133 -0.2375 -0.2375 0.2794 0.2794 0.3294 0.3294 0.9560 0.9560 1.2951 1.2951 1.8567 1.8567 1.8774 1.8774 1.9647 1.9647 2.3153 2.3153 2.3579 2.3579 2.4253 2.4253 2.7596 2.7596 2.9058 2.9058 3.1149 3.1149 3.1763 3.1763 3.4759 3.4759 3.5047 3.5047 3.6002 3.6002 3.6382 3.6382 3.7325 3.7325 3.7657 3.7657 4.0765 4.0765 4.2395 4.2395 8.8255 8.8255 8.8803 8.8803 9.0418 9.0418 9.2574 9.2574 9.2930 9.2930 9.5463 9.5463 9.7773 9.7773 9.8805 9.8806 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2743 0.0000 ( 9294 PWs) bands (ev): -29.1793 -29.1793 -29.1788 -29.1788 -12.0365 -12.0365 -12.0212 -12.0212 -10.9529 -10.9529 -10.9122 -10.9122 -10.8838 -10.8838 -10.8811 -10.8811 -7.7362 -7.7362 -7.5859 -7.5859 -7.2200 -7.2200 -7.1187 -7.1187 -6.7609 -6.7609 -6.6767 -6.6767 -6.4381 -6.4381 -6.3420 -6.3420 -0.3211 -0.3211 -0.0939 -0.0939 0.3466 0.3466 0.3865 0.3865 1.2180 1.2180 1.2489 1.2489 1.2975 1.2975 1.5517 1.5517 2.1766 2.1766 2.2664 2.2664 2.5668 2.5668 2.7802 2.7802 2.8073 2.8073 3.1347 3.1347 3.2193 3.2193 3.3435 3.3435 3.4523 3.4523 3.4993 3.4993 3.5329 3.5329 3.8224 3.8224 3.9179 3.9179 3.9285 3.9285 4.0102 4.0102 4.0647 4.0647 8.4096 8.4096 8.9119 8.9119 9.2173 9.2173 9.2527 9.2527 9.3191 9.3191 9.3717 9.3718 9.7732 9.7732 9.8310 9.8311 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2743 0.1891 ( 9282 PWs) bands (ev): -29.1792 -29.1792 -29.1789 -29.1789 -12.0325 -12.0325 -12.0248 -12.0248 -10.9394 -10.9394 -10.9154 -10.9154 -10.8906 -10.8906 -10.8864 -10.8864 -7.7104 -7.7104 -7.5846 -7.5846 -7.2603 -7.2603 -7.1218 -7.1218 -6.7605 -6.7605 -6.6767 -6.6767 -6.4210 -6.4210 -6.3383 -6.3383 -0.2586 -0.2586 -0.0219 -0.0219 0.1659 0.1659 0.2030 0.2030 1.2369 1.2369 1.2702 1.2702 1.4067 1.4067 1.5707 1.5707 2.3489 2.3489 2.4278 2.4278 2.5985 2.5985 2.7105 2.7105 2.9690 2.9690 3.1159 3.1159 3.2360 3.2360 3.3119 3.3119 3.3814 3.3814 3.5406 3.5406 3.5677 3.5677 3.7086 3.7086 3.8013 3.8013 3.8464 3.8464 3.9303 3.9303 3.9760 3.9760 8.4695 8.4695 8.8384 8.8384 8.8458 8.8458 9.0973 9.0973 9.7052 9.7052 9.7255 9.7255 9.9204 9.9204 9.9703 9.9704 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 0.0000 0.0000 0.0000 0.0000 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 0.0108 0.0000 ( 9295 PWs) bands (ev): -29.1793 -29.1793 -29.1787 -29.1787 -12.0391 -12.0391 -12.0247 -12.0247 -10.9535 -10.9535 -10.9209 -10.9209 -10.8930 -10.8930 -10.8846 -10.8846 -7.7651 -7.7651 -7.6207 -7.6207 -7.0470 -7.0470 -6.9900 -6.9900 -6.8484 -6.8484 -6.7883 -6.7883 -6.4846 -6.4846 -6.2428 -6.2428 -0.1387 -0.1387 -0.1076 -0.1076 -0.0145 -0.0145 0.3711 0.3711 1.1848 1.1848 1.3079 1.3079 1.5846 1.5846 1.7833 1.7833 1.9796 1.9796 2.2970 2.2970 2.3517 2.3517 2.6876 2.6876 2.8324 2.8324 2.9890 2.9890 3.1658 3.1658 3.3638 3.3638 3.4575 3.4575 3.5265 3.5265 3.5470 3.5470 3.6588 3.6588 3.7196 3.7196 3.8895 3.8895 4.1295 4.1295 4.3284 4.3284 8.6910 8.6910 8.8211 8.8211 9.0115 9.0115 9.1765 9.1765 9.2067 9.2067 9.3712 9.3712 9.3858 9.3858 9.5735 9.5735 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 0.0000 0.0000 0.0000 0.0000 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 0.0108 0.1891 ( 9306 PWs) bands (ev): -29.1791 -29.1791 -29.1789 -29.1789 -12.0355 -12.0355 -12.0278 -12.0278 -10.9410 -10.9410 -10.9209 -10.9209 -10.8987 -10.8987 -10.8932 -10.8932 -7.7324 -7.7324 -7.6514 -7.6514 -7.0500 -7.0500 -6.9874 -6.9874 -6.8533 -6.8533 -6.8076 -6.8076 -6.4130 -6.4130 -6.2895 -6.2895 -0.1337 -0.1337 -0.0910 -0.0910 0.0376 0.0376 0.2249 0.2249 0.9861 0.9861 1.2305 1.2305 1.8403 1.8403 1.9094 1.9094 2.0853 2.0853 2.4389 2.4389 2.5140 2.5140 2.6415 2.6415 2.7667 2.7667 3.0304 3.0304 3.0720 3.0720 3.3205 3.3205 3.3859 3.3859 3.4622 3.4622 3.5584 3.5584 3.6730 3.6730 3.7529 3.7529 3.8698 3.8698 4.0220 4.0220 4.1653 4.1653 8.5565 8.5565 8.8588 8.8588 8.9756 8.9756 9.1969 9.1969 9.3377 9.3377 9.3563 9.3563 9.5285 9.5285 9.8018 9.8018 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8446 0.0000 ( 9320 PWs) bands (ev): -29.1792 -29.1792 -29.1787 -29.1787 -12.0413 -12.0413 -12.0287 -12.0287 -10.9549 -10.9549 -10.9329 -10.9329 -10.8991 -10.8991 -10.8867 -10.8867 -7.7478 -7.7478 -7.6378 -7.6378 -7.0917 -7.0917 -6.8952 -6.8952 -6.8665 -6.8665 -6.7622 -6.7622 -6.5038 -6.5038 -6.1709 -6.1709 -0.6789 -0.6789 -0.2639 -0.2639 0.3363 0.3363 0.4692 0.4692 1.4230 1.4230 1.4420 1.4420 2.0624 2.0624 2.1134 2.1134 2.1708 2.1708 2.3494 2.3494 2.4867 2.4867 2.5264 2.5264 2.5882 2.5882 2.6725 2.6725 2.7416 2.7416 2.8771 2.8771 3.2044 3.2044 3.2506 3.2506 3.4562 3.4562 3.7256 3.7256 3.8004 3.8004 3.8659 3.8659 4.3295 4.3295 4.4340 4.4340 8.5169 8.5169 9.0653 9.0653 9.1826 9.1827 9.2697 9.2697 9.3142 9.3142 9.3871 9.3873 9.4179 9.4179 9.7050 9.7054 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8446 0.1891 ( 9330 PWs) bands (ev): -29.1791 -29.1791 -29.1788 -29.1788 -12.0380 -12.0380 -12.0317 -12.0317 -10.9438 -10.9438 -10.9313 -10.9313 -10.9028 -10.9028 -10.8973 -10.8973 -7.7226 -7.7226 -7.6678 -7.6678 -7.0424 -7.0424 -6.9444 -6.9444 -6.8531 -6.8531 -6.8087 -6.8087 -6.3975 -6.3975 -6.2388 -6.2388 -0.5964 -0.5964 -0.3951 -0.3951 0.3357 0.3357 0.3943 0.3943 1.5260 1.5260 1.6874 1.6874 1.8193 1.8193 2.1280 2.1280 2.1757 2.1757 2.2794 2.2794 2.4421 2.4421 2.6880 2.6880 2.7046 2.7046 2.7273 2.7273 2.8392 2.8392 2.9823 2.9823 3.0183 3.0183 3.1731 3.1731 3.6100 3.6100 3.6418 3.6418 3.7623 3.7623 3.9622 3.9622 4.0902 4.0902 4.2090 4.2090 8.7366 8.7366 9.0273 9.0273 9.1903 9.1903 9.2676 9.2676 9.3871 9.3872 9.4343 9.4343 9.4442 9.4442 9.6121 9.6122 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 0.0000 0.0000 0.0000 0.0000 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 5.1436 ev ! total energy = -329.52790162 Ry Harris-Foulkes estimate = -329.52790162 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.74730656 Ry hartree contribution = 55.22045060 Ry xc contribution = -88.54934424 Ry ewald contribution = -249.45170142 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrxAlS2x2.save init_run : 3.84s CPU 4.05s WALL ( 1 calls) electrons : 111.41s CPU 115.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.29s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 94.61s CPU 96.38s WALL ( 10 calls) sum_band : 14.39s CPU 15.36s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 2.45s CPU 3.59s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.46s WALL ( 420 calls) cegterg : 87.03s CPU 88.60s WALL ( 200 calls) Called by sum_band: sum_band:bec : 3.27s CPU 3.24s WALL ( 200 calls) addusdens : 1.50s CPU 2.42s WALL ( 10 calls) Called by *egterg: h_psi : 53.86s CPU 54.34s WALL ( 1067 calls) s_psi : 7.66s CPU 7.75s WALL ( 1067 calls) g_psi : 0.13s CPU 0.11s WALL ( 847 calls) cdiaghg : 18.43s CPU 18.71s WALL ( 1027 calls) cegterg:over : 3.61s CPU 3.60s WALL ( 847 calls) cegterg:upda : 3.03s CPU 3.13s WALL ( 847 calls) cegterg:last : 1.01s CPU 0.96s WALL ( 200 calls) cdiaghg:chol : 1.08s CPU 1.12s WALL ( 1027 calls) cdiaghg:inve : 0.76s CPU 0.84s WALL ( 1027 calls) cdiaghg:para : 1.57s CPU 1.54s WALL ( 2054 calls) Called by h_psi: h_psi:vloc : 38.11s CPU 38.45s WALL ( 1067 calls) h_psi:vnl : 15.56s CPU 15.73s WALL ( 1067 calls) add_vuspsi : 8.64s CPU 8.77s WALL ( 1067 calls) General routines calbec : 9.20s CPU 9.28s WALL ( 1267 calls) fft : 0.36s CPU 0.34s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 41.82s CPU 42.26s WALL ( 260820 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 14.37s CPU 14.49s WALL ( 261204 calls) PWSCF : 2m 0.41s CPU 2m 6.58s WALL This run was terminated on: 19:17: 3 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=