Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:30:40 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 26 7 778 721 112 Max 29 27 8 782 740 118 Sum 1357 1285 379 37393 35089 5533 bravais-lattice index = 14 lattice parameter (alat) = 12.7369 a.u. unit-cell volume = 1662.4353 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 121.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.736925 celldm(2)= 1.000000 celldm(3)= 1.086039 celldm(4)= 0.447554 celldm(5)= 0.447554 celldm(6)= 0.501496 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.501496 0.865160 0.000000 ) a(3) = ( 0.486061 0.280068 0.929939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.579657 -0.348106 ) b(2) = ( 0.000000 1.155856 -0.348106 ) b(3) = ( 0.000000 0.000000 1.075339 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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, 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2688348), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5376695), wk = 0.0156250 k( 4) = ( 0.0000000 0.2889639 -0.0870266), wk = 0.0312500 k( 5) = ( 0.0000000 0.2889639 0.1818082), wk = 0.0312500 k( 6) = ( 0.0000000 0.2889639 -0.6246961), wk = 0.0312500 k( 7) = ( 0.0000000 0.2889639 -0.3558614), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5779278 0.1740532), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5779278 0.4428880), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5779278 -0.3636163), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1449142 -0.0870266), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1449142 0.1818082), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1449142 -0.6246961), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1449142 -0.3558614), wk = 0.0312500 k( 15) = ( 0.2500000 0.1440497 -0.1740532), wk = 0.0312500 k( 16) = ( 0.2500000 0.1440497 0.0947816), wk = 0.0312500 k( 17) = ( 0.2500000 0.1440497 -0.7117227), wk = 0.0312500 k( 18) = ( 0.2500000 0.1440497 -0.4428880), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7228421 0.0870266), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7228421 0.3558614), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7228421 -0.4506429), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7228421 -0.1818082), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4338782 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4338782 0.2688348), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4338782 -0.5376695), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4338782 -0.2688348), wk = 0.0312500 k( 27) = ( -0.5000000 0.2898285 0.1740532), wk = 0.0156250 k( 28) = ( -0.5000000 0.2898285 0.4428880), wk = 0.0312500 k( 29) = ( -0.5000000 0.2898285 -0.3636163), wk = 0.0156250 k( 30) = ( -0.5000000 0.5787924 0.0870266), wk = 0.0312500 k( 31) = ( -0.5000000 0.5787924 0.3558614), wk = 0.0312500 k( 32) = ( -0.5000000 0.5787924 -0.4506429), wk = 0.0312500 k( 33) = ( -0.5000000 0.5787924 -0.1818082), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2880993 0.3481064), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2880993 0.6169412), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2880993 -0.1895631), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 37393 G-vectors FFT dimensions: ( 45, 45, 50) Smooth grid: 35089 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 194, 58) NL pseudopotentials 0.21 Mb ( 97, 140) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 779) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 194, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 47.99050, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 51.8 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 73.7 secs total energy = -145.65544579 Ry Harris-Foulkes estimate = -145.74875024 Ry estimated scf accuracy < 0.32918028 Ry iteration # 2 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 1.9 total cpu time spent up to now is 81.8 secs total energy = -145.65675356 Ry Harris-Foulkes estimate = -145.67513617 Ry estimated scf accuracy < 0.08331431 Ry iteration # 3 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.9 total cpu time spent up to now is 93.0 secs total energy = -145.66513483 Ry Harris-Foulkes estimate = -145.66545939 Ry estimated scf accuracy < 0.01267551 Ry iteration # 4 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 4.2 total cpu time spent up to now is 102.6 secs total energy = -145.66598479 Ry Harris-Foulkes estimate = -145.66583906 Ry estimated scf accuracy < 0.00164238 Ry iteration # 5 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.2 total cpu time spent up to now is 114.5 secs total energy = -145.66601238 Ry Harris-Foulkes estimate = -145.66607774 Ry estimated scf accuracy < 0.00012401 Ry iteration # 6 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 2.6 total cpu time spent up to now is 124.5 secs total energy = -145.66603925 Ry Harris-Foulkes estimate = -145.66604863 Ry estimated scf accuracy < 0.00001887 Ry iteration # 7 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.2 secs total energy = -145.66604319 Ry Harris-Foulkes estimate = -145.66604781 Ry estimated scf accuracy < 0.00001035 Ry iteration # 8 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 2.1 total cpu time spent up to now is 144.6 secs total energy = -145.66604559 Ry Harris-Foulkes estimate = -145.66604584 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.9 total cpu time spent up to now is 154.5 secs total energy = -145.66604582 Ry Harris-Foulkes estimate = -145.66604580 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.3 total cpu time spent up to now is 163.8 secs total energy = -145.66604582 Ry Harris-Foulkes estimate = -145.66604584 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 174.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4363 PWs) bands (ev): -9.5805 -9.5805 -8.5580 -8.5580 -8.4931 -8.4931 -8.4569 -8.4569 -7.0368 -7.0368 -6.9675 -6.9675 -2.0636 -2.0636 -1.8139 -1.8139 -1.7672 -1.7672 0.1048 0.1048 0.4851 0.4851 0.5406 0.5406 0.8326 0.8326 1.0017 1.0017 1.1072 1.1072 1.8218 1.8218 1.9764 1.9764 2.0868 2.0868 3.1226 3.1226 3.2957 3.2957 3.5994 3.5994 3.7912 3.7912 3.9696 3.9696 4.9342 4.9342 6.4874 6.4874 7.1823 7.1823 7.5979 7.5979 7.6512 7.6512 8.2698 8.2698 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 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 0.2688 ( 4366 PWs) bands (ev): -9.4564 -9.4562 -8.7387 -8.7383 -8.4930 -8.4927 -8.4702 -8.4700 -7.0314 -7.0311 -6.9842 -6.9839 -1.7991 -1.7932 -1.6972 -1.6642 -1.4544 -1.4289 0.0185 0.0296 0.1571 0.2259 0.6242 0.6501 0.7503 0.8032 0.9949 1.0086 1.0420 1.1025 1.5004 1.5020 1.7669 1.7843 1.9887 2.0488 3.1206 3.1569 3.2767 3.2959 3.4401 3.4980 3.6624 3.6659 3.9115 3.9399 4.5488 4.5532 6.9448 6.9482 7.3100 7.3111 7.6370 7.6396 8.0171 8.0600 8.3529 8.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5377 ( 4372 PWs) bands (ev): -9.1262 -9.1262 -9.1257 -9.1257 -8.4865 -8.4865 -8.4862 -8.4862 -7.0129 -7.0129 -7.0125 -7.0125 -1.5652 -1.5652 -1.5161 -1.5161 -0.4768 -0.4768 -0.4764 -0.4764 0.0524 0.0524 0.0857 0.0857 0.6624 0.6624 0.7124 0.7124 1.4277 1.4277 1.4286 1.4286 1.8563 1.8563 1.8822 1.8822 3.0647 3.0647 3.1599 3.1599 3.3875 3.3875 3.4182 3.4182 4.0603 4.0603 4.0903 4.0903 7.4884 7.4884 7.4936 7.4936 7.8336 7.8336 7.8421 7.8421 9.0581 9.0584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890-0.0870 ( 4381 PWs) bands (ev): -9.4659 -9.4657 -8.6856 -8.6853 -8.5100 -8.5095 -8.4362 -8.4357 -7.1379 -7.1376 -6.9640 -6.9638 -1.9781 -1.9694 -1.8781 -1.8523 -1.5127 -1.4869 -0.0189 0.0315 0.3061 0.3950 0.6693 0.7206 1.0000 1.0313 1.1231 1.1888 1.4796 1.5496 1.7723 1.8723 1.9965 2.0393 2.3134 2.4204 2.5650 2.5788 2.8070 2.8350 3.2459 3.2793 3.5283 3.5777 3.7145 3.7896 4.9152 4.9176 6.9937 7.0145 7.1602 7.1849 7.7336 7.7604 8.0249 8.0508 8.3875 8.3967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890 0.1818 ( 4377 PWs) bands (ev): -9.4103 -9.4100 -8.6713 -8.6712 -8.5944 -8.5942 -8.4600 -8.4598 -7.1016 -7.1012 -6.9973 -6.9971 -1.8205 -1.7937 -1.7706 -1.7598 -1.4134 -1.3962 -0.1091 -0.0771 0.3018 0.4046 0.6749 0.7276 0.8771 0.9389 1.0018 1.0352 1.3701 1.4136 1.6530 1.6839 1.9773 2.0843 2.2285 2.3081 2.5438 2.5808 3.0049 3.0267 3.2070 3.2365 3.6001 3.6631 3.7691 3.8287 4.6455 4.6706 7.1334 7.1467 7.4096 7.4230 7.8057 7.8370 8.0370 8.0775 8.4449 8.4676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890-0.6247 ( 4395 PWs) bands (ev): -9.1511 -9.1507 -8.9632 -8.9629 -8.6421 -8.6420 -8.4523 -8.4518 -7.0847 -7.0843 -7.0228 -7.0223 -1.6858 -1.6368 -1.3641 -1.3297 -0.8160 -0.7717 -0.4606 -0.4282 0.0576 0.1141 0.3486 0.3934 0.6569 0.6953 1.0110 1.0595 1.1816 1.2055 1.7024 1.7432 2.0435 2.0930 2.2592 2.2840 2.6526 2.6760 2.8411 2.8697 3.1808 3.2303 3.2743 3.3712 3.9280 3.9672 4.1353 4.1640 7.4981 7.5034 7.9402 7.9544 8.0869 8.1200 8.1798 8.1966 8.4148 8.4497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890-0.3559 ( 4391 PWs) bands (ev): -9.2961 -9.2959 -8.8195 -8.8189 -8.6267 -8.6263 -8.4297 -8.4292 -7.1299 -7.1296 -6.9803 -6.9798 -1.7859 -1.7529 -1.5591 -1.5323 -1.1413 -1.1189 -0.1781 -0.1229 0.1176 0.1984 0.5225 0.5781 0.6568 0.6828 1.1355 1.1651 1.3606 1.4214 1.6917 1.7701 2.1065 2.1347 2.3281 2.4039 2.5904 2.6369 2.6884 2.7118 3.0718 3.1175 3.3763 3.4383 3.6968 3.7510 4.5443 4.5694 7.0845 7.0990 7.6510 7.6664 8.0648 8.0902 8.3399 8.3676 8.4449 8.4757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5779 0.1741 ( 4390 PWs) bands (ev): -9.2868 -9.2868 -8.8812 -8.8812 -8.4916 -8.4916 -8.4457 -8.4457 -7.2202 -7.2202 -6.9781 -6.9781 -1.9026 -1.9026 -1.8069 -1.8069 -1.2340 -1.2340 -0.0448 -0.0448 0.3853 0.3853 0.6003 0.6003 1.1159 1.1159 1.4107 1.4107 1.5276 1.5276 1.8270 1.8270 1.9518 1.9518 2.2333 2.2333 2.5535 2.5535 2.8494 2.8494 3.2551 3.2551 3.3737 3.3737 3.5225 3.5225 4.8730 4.8730 6.8465 6.8465 7.0267 7.0267 7.9251 7.9251 7.9748 7.9748 8.1911 8.1911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5779 0.4429 ( 4386 PWs) bands (ev): -9.2154 -9.2150 -8.8482 -8.8481 -8.6280 -8.6273 -8.4561 -8.4556 -7.1881 -7.1878 -7.0087 -7.0084 -1.7825 -1.7535 -1.5933 -1.5703 -1.1280 -1.0971 -0.2848 -0.2104 0.2310 0.2768 0.5900 0.6355 0.9414 1.0193 1.2589 1.2974 1.4062 1.5099 1.7346 1.8152 1.9869 2.0773 2.1821 2.2134 2.5778 2.6076 2.7320 2.7660 3.1561 3.1891 3.3590 3.4169 3.7119 3.7452 4.6206 4.6379 6.8226 6.8344 7.3359 7.3459 7.7852 7.8206 8.0946 8.1019 8.6980 8.7198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5779-0.3636 ( 4390 PWs) bands (ev): -9.0908 -9.0908 -8.8609 -8.8609 -8.7545 -8.7545 -8.4776 -8.4776 -7.1368 -7.1368 -7.0632 -7.0632 -1.6461 -1.6461 -1.1082 -1.1082 -1.0295 -1.0295 -0.5128 -0.5128 -0.0455 -0.0455 0.5135 0.5135 1.0167 1.0167 1.1136 1.1136 1.4159 1.4159 1.7590 1.7590 1.9546 1.9546 2.1334 2.1334 2.6281 2.6281 2.7465 2.7465 3.1564 3.1564 3.5698 3.5698 3.9495 3.9495 4.2202 4.2202 7.1037 7.1037 7.5255 7.5255 8.0446 8.0446 8.1600 8.1600 8.4139 8.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449-0.0870 ( 4381 PWs) bands (ev): -9.4659 -9.4657 -8.6856 -8.6853 -8.5100 -8.5095 -8.4362 -8.4357 -7.1379 -7.1376 -6.9640 -6.9638 -1.9781 -1.9694 -1.8781 -1.8523 -1.5127 -1.4869 -0.0189 0.0315 0.3061 0.3950 0.6693 0.7206 1.0000 1.0313 1.1231 1.1888 1.4796 1.5496 1.7723 1.8723 1.9965 2.0393 2.3134 2.4204 2.5650 2.5788 2.8070 2.8350 3.2459 3.2793 3.5283 3.5777 3.7145 3.7896 4.9152 4.9176 6.9937 7.0145 7.1602 7.1849 7.7336 7.7604 8.0249 8.0508 8.3875 8.3967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449 0.1818 ( 4377 PWs) bands (ev): -9.4103 -9.4100 -8.6713 -8.6712 -8.5944 -8.5942 -8.4600 -8.4598 -7.1016 -7.1012 -6.9973 -6.9971 -1.8205 -1.7937 -1.7706 -1.7598 -1.4134 -1.3962 -0.1091 -0.0771 0.3018 0.4046 0.6749 0.7276 0.8771 0.9389 1.0018 1.0352 1.3701 1.4136 1.6530 1.6839 1.9773 2.0843 2.2285 2.3081 2.5438 2.5808 3.0049 3.0267 3.2070 3.2365 3.6001 3.6631 3.7691 3.8287 4.6455 4.6706 7.1334 7.1467 7.4096 7.4230 7.8057 7.8370 8.0370 8.0775 8.4449 8.4676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449-0.6247 ( 4395 PWs) bands (ev): -9.1511 -9.1507 -8.9632 -8.9629 -8.6421 -8.6420 -8.4523 -8.4518 -7.0847 -7.0843 -7.0228 -7.0223 -1.6858 -1.6368 -1.3641 -1.3297 -0.8160 -0.7717 -0.4606 -0.4282 0.0576 0.1141 0.3486 0.3934 0.6569 0.6953 1.0109 1.0595 1.1816 1.2055 1.7024 1.7432 2.0435 2.0930 2.2592 2.2840 2.6526 2.6760 2.8411 2.8697 3.1808 3.2303 3.2743 3.3712 3.9280 3.9672 4.1353 4.1640 7.4981 7.5034 7.9402 7.9544 8.0869 8.1200 8.1798 8.1966 8.4148 8.4497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1449-0.3559 ( 4391 PWs) bands (ev): -9.2961 -9.2959 -8.8195 -8.8189 -8.6267 -8.6263 -8.4297 -8.4292 -7.1299 -7.1296 -6.9803 -6.9798 -1.7859 -1.7529 -1.5591 -1.5323 -1.1413 -1.1189 -0.1781 -0.1229 0.1176 0.1984 0.5225 0.5781 0.6568 0.6828 1.1355 1.1651 1.3606 1.4214 1.6917 1.7701 2.1065 2.1347 2.3281 2.4039 2.5904 2.6369 2.6884 2.7118 3.0718 3.1175 3.3763 3.4383 3.6968 3.7510 4.5443 4.5694 7.0845 7.0990 7.6510 7.6664 8.0648 8.0902 8.3399 8.3676 8.4449 8.4757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1440-0.1741 ( 4372 PWs) bands (ev): -9.4253 -9.4253 -8.6603 -8.6603 -8.5704 -8.5698 -8.4718 -8.4712 -7.1183 -7.1183 -6.9822 -6.9819 -1.8889 -1.8846 -1.6716 -1.6710 -1.4995 -1.4943 -0.1079 -0.0578 0.1859 0.1865 0.7481 0.7920 0.8598 0.8749 1.0821 1.0997 1.6599 1.7215 1.8783 1.9132 1.9835 2.0178 2.2680 2.2842 2.6802 2.7010 2.7222 2.7316 3.1590 3.1735 3.3695 3.4048 3.7061 3.7336 4.7977 4.8083 7.0880 7.0977 7.6558 7.6768 7.7923 7.8253 7.9399 7.9734 8.1105 8.1298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1440 0.0948 ( 4376 PWs) bands (ev): -9.4366 -9.4363 -8.6592 -8.6589 -8.5347 -8.5345 -8.5085 -8.5082 -7.0485 -7.0481 -7.0158 -7.0158 -1.9726 -1.9597 -1.8041 -1.7736 -1.4325 -1.4115 0.0078 0.0564 0.0910 0.1258 0.7802 0.7864 0.8279 0.8657 1.2454 1.2841 1.3721 1.3909 1.7263 1.7532 2.0373 2.0588 2.1908 2.2563 2.7313 2.7508 2.8142 2.8817 3.3771 3.3937 3.6041 3.6448 3.8747 3.8875 4.6792 4.6834 6.9179 6.9201 7.5128 7.5155 7.8457 7.8817 7.8846 7.9113 8.3546 8.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1440-0.7117 ( 4399 PWs) bands (ev): -9.2204 -9.2199 -8.8477 -8.8475 -8.7454 -8.7452 -8.3908 -8.3901 -7.0897 -7.0894 -6.9892 -6.9887 -1.8607 -1.8085 -1.4657 -1.4546 -0.8852 -0.8164 -0.2741 -0.2324 0.1405 0.1912 0.2029 0.2717 0.7663 0.8239 1.1181 1.1433 1.2650 1.3169 1.4556 1.5254 2.0622 2.0771 2.1384 2.1652 2.8511 2.8998 2.9369 2.9724 3.3137 3.3402 3.4597 3.4725 3.9062 3.9296 4.0963 4.1177 7.2963 7.3013 7.3962 7.4248 8.1872 8.2293 8.3670 8.3674 8.6832 8.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1440-0.4429 ( 4380 PWs) bands (ev): -9.1947 -9.1946 -8.8601 -8.8594 -8.7605 -8.7605 -8.3791 -8.3782 -7.1403 -7.1400 -6.9724 -6.9720 -1.8237 -1.7728 -1.1614 -1.1343 -1.0756 -1.0388 -0.2955 -0.2746 -0.0408 -0.0330 0.3480 0.3966 0.6890 0.7149 1.1212 1.1749 1.4530 1.4537 1.6726 1.7231 2.1291 2.1528 2.3058 2.3469 2.7057 2.7286 2.7508 2.8278 3.0755 3.1275 3.1683 3.1794 3.4974 3.5213 4.4927 4.4976 7.3601 7.3657 7.8697 7.8898 8.0403 8.0796 8.2534 8.2676 8.5671 8.6200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7228 0.0870 ( 4394 PWs) bands (ev): -9.2235 -9.2234 -8.8992 -8.8990 -8.5350 -8.5344 -8.4723 -8.4718 -7.2265 -7.2264 -6.9819 -6.9815 -1.7857 -1.7757 -1.6506 -1.6324 -1.0533 -1.0366 -0.2711 -0.2579 0.0546 0.1349 0.4609 0.4821 1.1177 1.1790 1.3876 1.4352 1.5463 1.6267 1.7723 1.7998 2.0166 2.0530 2.1931 2.2302 2.6322 2.7203 2.8262 2.8571 2.9861 3.0676 3.3506 3.3944 3.5725 3.6116 4.7887 4.7959 6.9080 6.9219 7.2915 7.3042 7.4700 7.4966 7.9175 7.9426 8.2043 8.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7228 0.3559 ( 4377 PWs) bands (ev): -9.2680 -9.2677 -8.7941 -8.7938 -8.6199 -8.6196 -8.4641 -8.4636 -7.1544 -7.1541 -7.0165 -7.0163 -1.8764 -1.8567 -1.5507 -1.5437 -1.2618 -1.2356 -0.2618 -0.2015 0.0916 0.1570 0.6790 0.7495 0.8715 0.9251 1.4217 1.4916 1.5284 1.5627 1.7202 1.7764 1.8841 1.9520 2.1081 2.2042 2.7320 2.7674 2.8526 2.8989 3.2308 3.2422 3.5222 3.5918 3.7394 3.8156 4.6997 4.7120 6.8764 6.8866 7.1601 7.1889 7.5451 7.5667 7.8361 7.8661 8.2773 8.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7228-0.4506 ( 4385 PWs) bands (ev): -9.1241 -9.1236 -8.9099 -8.9096 -8.6825 -8.6823 -8.4688 -8.4683 -7.1174 -7.1171 -7.0477 -7.0473 -1.7607 -1.7193 -1.4776 -1.4571 -0.8461 -0.7995 -0.4481 -0.4409 -0.0251 0.0283 0.3303 0.3936 0.9169 1.0098 1.2782 1.3330 1.4147 1.4448 1.7395 1.7819 1.8624 1.9318 2.1624 2.2398 2.6050 2.6314 2.9985 3.0391 3.3635 3.3912 3.4847 3.5265 4.0570 4.0879 4.2230 4.2419 7.1494 7.1610 7.2717 7.2942 7.5925 7.6094 7.7534 7.7562 8.2466 8.2613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7228-0.1818 ( 4400 PWs) bands (ev): -9.0367 -9.0363 -8.9571 -8.9570 -8.7806 -8.7799 -8.3955 -8.3947 -7.2095 -7.2092 -6.9913 -6.9909 -1.8312 -1.7787 -1.1999 -1.1728 -0.7765 -0.7576 -0.6649 -0.6176 -0.0435 0.0433 0.3612 0.4223 0.9455 1.0070 1.2002 1.2671 1.5510 1.6002 1.7451 1.8036 1.9456 1.9810 2.2651 2.3353 2.5468 2.5904 2.8783 2.9159 3.1460 3.1632 3.3573 3.3924 3.6306 3.6591 4.5324 4.5452 7.1483 7.1714 7.4211 7.4337 7.5395 7.5540 7.7540 7.7583 8.2452 8.2639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4339 0.0000 ( 4397 PWs) bands (ev): -9.3021 -9.3017 -8.8529 -8.8527 -8.4883 -8.4883 -8.4543 -8.4539 -7.2364 -7.2363 -6.9769 -6.9767 -1.8883 -1.8643 -1.7895 -1.7631 -1.1826 -1.1680 -0.1640 -0.1242 0.2600 0.3046 0.4927 0.5179 1.1780 1.1886 1.4181 1.4971 1.5285 1.5633 1.8320 1.9176 1.9677 2.0368 2.1627 2.2162 2.4571 2.5612 2.7288 2.7815 3.1864 3.2376 3.4184 3.4782 3.7397 3.7517 4.8875 4.8950 6.7101 6.7154 7.3421 7.3692 7.3761 7.4079 7.8509 7.8681 8.2287 8.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4339 0.2688 ( 4378 PWs) bands (ev): -9.2196 -9.2193 -8.8337 -8.8334 -8.6454 -8.6450 -8.4459 -8.4456 -7.1926 -7.1923 -7.0096 -7.0093 -1.7694 -1.7357 -1.5354 -1.5270 -1.1006 -1.0835 -0.3162 -0.2722 0.0774 0.1649 0.5122 0.6207 0.9481 1.0169 1.2650 1.3096 1.5445 1.5779 1.6765 1.7461 2.0123 2.0214 2.1433 2.1604 2.5838 2.6359 2.7876 2.8167 3.2298 3.2653 3.5364 3.5690 3.7386 3.7762 4.6193 4.6423 7.0021 7.0150 7.2996 7.3126 7.4915 7.5010 7.7828 7.8076 8.2975 8.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4339-0.5377 ( 4398 PWs) bands (ev): -9.0091 -9.0091 -9.0087 -9.0087 -8.5880 -8.5880 -8.5874 -8.5874 -7.0939 -7.0939 -7.0934 -7.0934 -1.4883 -1.4883 -1.4325 -1.4325 -0.7195 -0.7195 -0.6840 -0.6840 0.1141 0.1141 0.2244 0.2244 0.9909 0.9909 1.0786 1.0786 1.6595 1.6595 1.7390 1.7390 1.9383 1.9383 2.0182 2.0182 2.8043 2.8043 2.8324 2.8324 3.2867 3.2867 3.3439 3.3439 4.1262 4.1262 4.1807 4.1807 7.2894 7.2894 7.3140 7.3140 7.7325 7.7325 7.7460 7.7460 8.4385 8.4385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4339-0.2688 ( 4378 PWs) bands (ev): -9.2196 -9.2193 -8.8337 -8.8334 -8.6454 -8.6450 -8.4459 -8.4456 -7.1926 -7.1923 -7.0096 -7.0093 -1.7694 -1.7357 -1.5354 -1.5270 -1.1006 -1.0835 -0.3162 -0.2722 0.0774 0.1649 0.5122 0.6207 0.9481 1.0169 1.2650 1.3096 1.5445 1.5779 1.6765 1.7461 2.0123 2.0214 2.1433 2.1604 2.5838 2.6359 2.7876 2.8167 3.2298 3.2653 3.5364 3.5690 3.7386 3.7762 4.6193 4.6423 7.0021 7.0150 7.2996 7.3126 7.4915 7.5010 7.7828 7.8076 8.2974 8.3149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2898 0.1741 ( 4390 PWs) bands (ev): -9.2868 -9.2868 -8.8812 -8.8812 -8.4916 -8.4916 -8.4457 -8.4457 -7.2202 -7.2202 -6.9781 -6.9781 -1.9026 -1.9026 -1.8069 -1.8069 -1.2340 -1.2340 -0.0448 -0.0448 0.3853 0.3853 0.6003 0.6003 1.1159 1.1159 1.4107 1.4107 1.5276 1.5276 1.8270 1.8270 1.9518 1.9518 2.2333 2.2333 2.5535 2.5535 2.8494 2.8494 3.2551 3.2551 3.3737 3.3737 3.5225 3.5225 4.8730 4.8730 6.8465 6.8465 7.0267 7.0267 7.9251 7.9251 7.9748 7.9748 8.1911 8.1911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2898 0.4429 ( 4386 PWs) bands (ev): -9.2154 -9.2150 -8.8482 -8.8481 -8.6280 -8.6273 -8.4561 -8.4556 -7.1881 -7.1878 -7.0087 -7.0084 -1.7825 -1.7535 -1.5933 -1.5703 -1.1280 -1.0971 -0.2848 -0.2104 0.2310 0.2768 0.5900 0.6355 0.9414 1.0193 1.2589 1.2974 1.4062 1.5099 1.7346 1.8152 1.9869 2.0773 2.1821 2.2134 2.5778 2.6076 2.7320 2.7660 3.1561 3.1891 3.3590 3.4169 3.7119 3.7452 4.6206 4.6379 6.8226 6.8344 7.3359 7.3459 7.7852 7.8206 8.0946 8.1019 8.6980 8.7199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2898-0.3636 ( 4390 PWs) bands (ev): -9.0908 -9.0908 -8.8609 -8.8609 -8.7545 -8.7545 -8.4776 -8.4776 -7.1368 -7.1368 -7.0632 -7.0632 -1.6461 -1.6461 -1.1082 -1.1082 -1.0295 -1.0295 -0.5128 -0.5128 -0.0455 -0.0455 0.5135 0.5135 1.0167 1.0167 1.1136 1.1136 1.4159 1.4159 1.7590 1.7590 1.9546 1.9546 2.1334 2.1334 2.6281 2.6281 2.7465 2.7465 3.1564 3.1564 3.5698 3.5698 3.9495 3.9495 4.2202 4.2202 7.1037 7.1037 7.5255 7.5255 8.0446 8.0446 8.1600 8.1600 8.4139 8.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5788 0.0870 ( 4394 PWs) bands (ev): -9.2235 -9.2234 -8.8992 -8.8990 -8.5350 -8.5344 -8.4723 -8.4718 -7.2265 -7.2264 -6.9819 -6.9815 -1.7857 -1.7757 -1.6506 -1.6324 -1.0533 -1.0366 -0.2711 -0.2579 0.0546 0.1349 0.4609 0.4821 1.1177 1.1790 1.3876 1.4352 1.5463 1.6267 1.7723 1.7998 2.0166 2.0530 2.1931 2.2302 2.6322 2.7203 2.8262 2.8571 2.9861 3.0676 3.3506 3.3944 3.5725 3.6116 4.7887 4.7959 6.9080 6.9219 7.2915 7.3042 7.4700 7.4966 7.9175 7.9426 8.2043 8.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5788 0.3559 ( 4377 PWs) bands (ev): -9.2680 -9.2677 -8.7941 -8.7938 -8.6199 -8.6196 -8.4641 -8.4636 -7.1544 -7.1541 -7.0165 -7.0163 -1.8764 -1.8567 -1.5507 -1.5437 -1.2618 -1.2356 -0.2618 -0.2015 0.0916 0.1570 0.6790 0.7495 0.8715 0.9251 1.4217 1.4916 1.5284 1.5627 1.7202 1.7764 1.8841 1.9520 2.1081 2.2042 2.7320 2.7674 2.8526 2.8989 3.2308 3.2422 3.5222 3.5918 3.7394 3.8156 4.6997 4.7120 6.8764 6.8866 7.1601 7.1889 7.5451 7.5667 7.8361 7.8661 8.2772 8.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5788-0.4506 ( 4385 PWs) bands (ev): -9.1241 -9.1236 -8.9099 -8.9096 -8.6825 -8.6823 -8.4688 -8.4683 -7.1174 -7.1171 -7.0477 -7.0473 -1.7607 -1.7193 -1.4776 -1.4571 -0.8461 -0.7995 -0.4481 -0.4409 -0.0251 0.0283 0.3303 0.3936 0.9169 1.0098 1.2782 1.3330 1.4147 1.4448 1.7395 1.7819 1.8624 1.9318 2.1624 2.2398 2.6050 2.6314 2.9985 3.0391 3.3635 3.3912 3.4847 3.5265 4.0570 4.0879 4.2230 4.2419 7.1494 7.1610 7.2717 7.2942 7.5925 7.6094 7.7534 7.7562 8.2467 8.2613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5788-0.1818 ( 4400 PWs) bands (ev): -9.0367 -9.0363 -8.9571 -8.9570 -8.7806 -8.7799 -8.3955 -8.3947 -7.2095 -7.2092 -6.9913 -6.9909 -1.8312 -1.7787 -1.1999 -1.1728 -0.7765 -0.7576 -0.6649 -0.6176 -0.0435 0.0433 0.3612 0.4223 0.9455 1.0070 1.2002 1.2671 1.5510 1.6002 1.7451 1.8036 1.9456 1.9810 2.2651 2.3353 2.5468 2.5904 2.8783 2.9159 3.1460 3.1632 3.3573 3.3924 3.6306 3.6591 4.5324 4.5452 7.1483 7.1714 7.4211 7.4337 7.5395 7.5540 7.7540 7.7583 8.2452 8.2638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2881 0.3481 ( 4396 PWs) bands (ev): -9.0881 -9.0881 -9.0012 -9.0012 -8.5811 -8.5811 -8.4870 -8.4870 -7.2132 -7.2132 -6.9962 -6.9962 -1.7128 -1.7128 -1.4841 -1.4841 -0.7731 -0.7731 -0.4188 -0.4188 -0.2170 -0.2170 0.5169 0.5169 1.1717 1.1717 1.4312 1.4312 1.6056 1.6056 1.7857 1.7857 2.1151 2.1151 2.2240 2.2240 2.6432 2.6432 2.7317 2.7317 2.8964 2.8964 3.1880 3.1880 3.3739 3.3739 4.7469 4.7469 7.1805 7.1805 7.2264 7.2264 7.8571 7.8571 8.1256 8.1256 8.5029 8.5029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2881 0.6169 ( 4392 PWs) bands (ev): -9.1530 -9.1527 -8.8208 -8.8201 -8.7947 -8.7947 -8.4045 -8.4036 -7.1630 -7.1627 -7.0030 -7.0029 -1.9368 -1.8947 -1.3129 -1.2887 -1.1100 -1.1045 -0.2885 -0.2555 -0.0462 0.0539 0.6136 0.6459 0.7911 0.8781 1.4012 1.4534 1.5193 1.5342 1.8183 1.8290 2.0148 2.1117 2.1481 2.1917 2.6565 2.6743 2.7867 2.8172 3.1936 3.2112 3.2714 3.3672 3.5707 3.6409 4.5837 4.5980 6.9297 6.9484 7.3011 7.3222 7.8184 7.8368 7.9795 8.0241 8.4425 8.4535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2881-0.1896 ( 4398 PWs) bands (ev): -9.0649 -9.0649 -9.0644 -9.0644 -8.5294 -8.5294 -8.5290 -8.5290 -7.0615 -7.0615 -7.0612 -7.0612 -1.8277 -1.8277 -1.7928 -1.7928 -0.5511 -0.5511 -0.4977 -0.4977 0.0997 0.0997 0.2334 0.2334 1.2192 1.2192 1.2327 1.2327 1.6222 1.6222 1.6384 1.6384 2.0991 2.0991 2.1628 2.1628 2.7727 2.7727 2.7951 2.7951 3.3302 3.3302 3.3711 3.3711 4.2385 4.2385 4.2475 4.2475 7.0457 7.0457 7.0586 7.0586 7.8551 7.8552 7.8650 7.8650 8.3883 8.3890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5806 ev ! total energy = -145.66604583 Ry Harris-Foulkes estimate = -145.66604584 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.83724611 Ry hartree contribution = 16.67966244 Ry xc contribution = -49.30644678 Ry ewald contribution = -119.87650761 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Al2Se3.save init_run : 6.38s CPU 24.12s WALL ( 1 calls) electrons : 117.54s CPU 122.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 7.11s WALL ( 1 calls) potinit : 0.74s CPU 3.61s WALL ( 1 calls) Called by electrons: c_bands : 103.58s CPU 105.58s WALL ( 12 calls) sum_band : 12.48s CPU 13.52s WALL ( 12 calls) v_of_rho : 0.48s CPU 1.99s WALL ( 12 calls) v_h : 0.06s CPU 0.07s WALL ( 12 calls) v_xc : 0.41s CPU 1.23s WALL ( 12 calls) newd : 0.54s CPU 1.18s WALL ( 12 calls) mix_rho : 0.40s CPU 1.55s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.43s WALL ( 900 calls) cegterg : 100.91s CPU 102.58s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.98s WALL ( 432 calls) addusdens : 0.20s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 52.06s CPU 53.85s WALL ( 1812 calls) s_psi : 4.29s CPU 4.43s WALL ( 1812 calls) g_psi : 0.11s CPU 0.21s WALL ( 1344 calls) cdiaghg : 28.08s CPU 28.00s WALL ( 1740 calls) cegterg:over : 8.42s CPU 8.12s WALL ( 1344 calls) cegterg:upda : 1.42s CPU 1.87s WALL ( 1344 calls) cegterg:last : 0.74s CPU 0.88s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 40.52s CPU 41.41s WALL ( 1812 calls) h_psi:vnl : 11.44s CPU 12.28s WALL ( 1812 calls) add_vuspsi : 3.40s CPU 4.01s WALL ( 1812 calls) General routines calbec : 10.79s CPU 10.89s WALL ( 2244 calls) fft : 0.87s CPU 2.46s WALL ( 366 calls) ffts : 0.20s CPU 0.82s WALL ( 96 calls) fftw : 46.21s CPU 46.80s WALL ( 313800 calls) interpolate : 0.25s CPU 0.91s WALL ( 96 calls) Parallel routines fft_scatter : 29.66s CPU 30.73s WALL ( 314262 calls) PWSCF : 2m10.56s CPU 3m 0.69s WALL This run was terminated on: 16:33:38 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=