Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:30:44 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 19 4870 4870 677 Max 74 74 20 4877 4877 684 Sum 5213 5213 1395 350737 350737 48911 bravais-lattice index = 14 lattice parameter (alat) = 12.3278 a.u. unit-cell volume = 2482.7407 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.327816 celldm(2)= 1.045864 celldm(3)= 1.267061 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.045864 0.000000 ) a(3) = ( 0.000000 0.000000 1.267061 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.956147 -0.000000 ) b(3) = ( 0.000000 0.000000 0.789228 ) PseudoPot. # 1 for Se read from file: /users/gautes/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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 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 Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5229321 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6335306 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5229321 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6335306 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 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 0.2630760), wk = 0.0416667 k( 3) = ( 0.0000000 0.2390368 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2390368 0.2630760), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4780735 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4780735 0.2630760), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2630760), wk = 0.0833333 k( 9) = ( 0.2500000 0.2390368 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2390368 0.2630760), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4780735 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4780735 0.2630760), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2630760), wk = 0.0416667 k( 15) = ( -0.5000000 0.2390368 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2390368 0.2630760), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4780735 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4780735 0.2630760), 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 350737 G-vectors FFT dimensions: ( 80, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 1232, 86) NL pseudopotentials 2.86 Mb ( 616, 304) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4871) G-vector shells 0.02 Mb ( 2472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.47 Mb ( 1232, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 304, 2, 86) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 71.97191, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.3 secs total energy = -247.34183188 Ry Harris-Foulkes estimate = -247.56068796 Ry estimated scf accuracy < 0.45760648 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 4.3 total cpu time spent up to now is 58.5 secs total energy = -247.42443434 Ry Harris-Foulkes estimate = -247.49324888 Ry estimated scf accuracy < 0.12498466 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.8 total cpu time spent up to now is 75.1 secs total energy = -247.45522007 Ry Harris-Foulkes estimate = -247.45876079 Ry estimated scf accuracy < 0.01004159 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 6.2 total cpu time spent up to now is 95.4 secs total energy = -247.45741730 Ry Harris-Foulkes estimate = -247.45769439 Ry estimated scf accuracy < 0.00093869 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 5.2 total cpu time spent up to now is 113.7 secs total energy = -247.45758466 Ry Harris-Foulkes estimate = -247.45758065 Ry estimated scf accuracy < 0.00001375 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.9 total cpu time spent up to now is 131.0 secs total energy = -247.45759103 Ry Harris-Foulkes estimate = -247.45759038 Ry estimated scf accuracy < 0.00000190 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 147.0 secs total energy = -247.45759161 Ry Harris-Foulkes estimate = -247.45759164 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.1 total cpu time spent up to now is 162.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43773 PWs) bands (ev): -41.4965 -41.4965 -41.4962 -41.4962 -41.4962 -41.4962 -41.4959 -41.4959 -9.5428 -9.5428 -8.9132 -8.9132 -8.8941 -8.8941 -8.5112 -8.5112 -8.4903 -8.4903 -8.4072 -8.4072 -8.3916 -8.3916 -8.3426 -8.3426 -2.4080 -2.4080 -1.8347 -1.8347 -1.3896 -1.3896 -0.3518 -0.3518 -0.1999 -0.1999 -0.1443 -0.1443 -0.0949 -0.0949 -0.0198 -0.0198 0.4379 0.4379 0.6345 0.6345 0.7932 0.7932 1.1855 1.1855 1.5067 1.5067 1.5522 1.5522 1.6940 1.6940 1.7495 1.7495 1.8424 1.8424 1.8922 1.8922 2.3818 2.3818 2.4431 2.4431 2.5510 2.5510 2.6178 2.6178 2.9184 2.9184 3.0284 3.0284 6.1678 6.1678 6.8629 6.8629 6.9129 6.9129 7.3820 7.3820 7.4563 7.4563 7.4714 7.4714 7.6288 7.6289 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 0.0000 0.0000 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 0.2631 ( 43782 PWs) bands (ev): -41.4964 -41.4964 -41.4963 -41.4963 -41.4961 -41.4961 -41.4960 -41.4960 -9.4490 -9.4489 -9.2029 -9.2026 -8.6539 -8.6536 -8.5022 -8.5020 -8.4713 -8.4709 -8.4402 -8.4401 -8.4234 -8.4232 -8.3599 -8.3597 -2.2658 -2.2656 -2.0027 -1.9998 -1.1379 -1.1332 -0.7419 -0.7337 -0.3114 -0.2930 -0.1217 -0.0931 0.2179 0.2886 0.3221 0.3485 0.3739 0.3867 0.7006 0.7326 0.8334 0.8472 0.8539 0.9541 1.3654 1.3915 1.4872 1.5309 1.6202 1.6627 1.7851 1.8636 1.9073 1.9426 1.9839 2.0551 2.1334 2.1979 2.2067 2.2770 2.3879 2.4076 2.5249 2.5354 2.6810 2.6884 2.8832 2.8853 6.7915 6.8064 6.9478 6.9581 7.1604 7.1894 7.3139 7.3434 7.8956 7.9236 7.9402 7.9917 8.1219 8.1458 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 0.0000 0.0000 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 0.2390-0.0000 ( 43830 PWs) bands (ev): -41.4965 -41.4965 -41.4963 -41.4963 -41.4962 -41.4962 -41.4960 -41.4960 -9.4575 -9.4573 -9.0024 -9.0022 -8.8380 -8.8378 -8.5778 -8.5775 -8.4889 -8.4887 -8.4103 -8.4103 -8.3998 -8.3997 -8.3580 -8.3574 -2.2938 -2.2844 -1.8820 -1.8732 -1.2680 -1.2545 -0.7390 -0.7181 -0.3155 -0.2688 -0.1330 -0.0842 -0.0646 -0.0611 0.1157 0.1726 0.5839 0.6439 0.6873 0.7274 0.9818 1.0253 1.2133 1.2274 1.3716 1.3796 1.5174 1.5302 1.6260 1.6777 1.7455 1.7753 1.9779 2.0386 2.1143 2.1726 2.2303 2.2457 2.3760 2.4033 2.4189 2.4755 2.5390 2.5902 2.6554 2.6654 2.8731 2.8806 6.6198 6.6389 6.8557 6.8669 7.0112 7.0310 7.3176 7.3253 7.4019 7.4212 7.5624 7.5800 7.8559 7.8769 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 0.0000 0.0000 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 0.2390 0.2631 ( 43827 PWs) bands (ev): -41.4964 -41.4964 -41.4963 -41.4963 -41.4961 -41.4961 -41.4960 -41.4960 -9.3737 -9.3736 -9.1666 -9.1663 -8.7329 -8.7327 -8.6110 -8.6107 -8.4803 -8.4797 -8.4318 -8.4310 -8.3902 -8.3896 -8.3580 -8.3574 -2.1663 -2.1582 -1.9688 -1.9654 -1.0544 -1.0462 -0.7956 -0.7617 -0.3597 -0.2987 -0.1050 -0.0563 0.0426 0.1066 0.1762 0.2438 0.4138 0.4570 0.6651 0.6895 0.9609 0.9894 1.1794 1.2316 1.3477 1.3615 1.4990 1.5367 1.5705 1.6321 1.6432 1.7268 1.8348 1.8722 1.9744 2.0216 2.1492 2.2106 2.2606 2.3096 2.3757 2.4416 2.5732 2.6281 2.6517 2.7185 2.8035 2.8702 6.8219 6.8434 6.9887 7.0137 7.2396 7.2730 7.5136 7.5187 7.6939 7.6981 7.7513 7.7644 7.9811 7.9901 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 0.0000 0.0000 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 = 0.0000-0.4781 0.0000 ( 43846 PWs) bands (ev): -41.4964 -41.4964 -41.4964 -41.4964 -41.4961 -41.4961 -41.4961 -41.4961 -9.2368 -9.2368 -9.2365 -9.2365 -8.7088 -8.7088 -8.7086 -8.7086 -8.4277 -8.4277 -8.4273 -8.4273 -8.4123 -8.4123 -8.4122 -8.4122 -2.0542 -2.0542 -2.0410 -2.0410 -1.0594 -1.0594 -1.0392 -1.0392 -0.2369 -0.2369 -0.2202 -0.2202 0.1003 0.1003 0.1275 0.1275 0.9146 0.9146 0.9259 0.9259 1.0531 1.0531 1.1195 1.1195 1.3961 1.3961 1.4453 1.4453 1.5989 1.5989 1.6098 1.6098 1.8215 1.8215 1.9035 1.9035 2.3389 2.3389 2.4025 2.4025 2.6018 2.6018 2.6078 2.6078 2.7595 2.7595 2.7611 2.7611 6.5000 6.5000 6.5065 6.5065 7.1573 7.1573 7.1670 7.1670 7.5895 7.5895 7.5991 7.5991 8.2495 8.2502 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 0.0000 0.0000 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 = 0.0000-0.4781 0.2631 ( 43830 PWs) bands (ev): -41.4964 -41.4964 -41.4964 -41.4964 -41.4961 -41.4961 -41.4961 -41.4961 -9.2059 -9.2059 -9.2057 -9.2057 -8.7703 -8.7703 -8.7701 -8.7701 -8.4210 -8.4210 -8.4205 -8.4205 -8.3949 -8.3949 -8.3945 -8.3945 -1.9979 -1.9979 -1.9903 -1.9903 -0.9231 -0.9231 -0.9081 -0.9081 -0.2056 -0.2056 -0.1810 -0.1810 0.0126 0.0126 0.0595 0.0595 0.7314 0.7314 0.7526 0.7526 0.9287 0.9287 1.0041 1.0041 1.3429 1.3429 1.3723 1.3723 1.6473 1.6473 1.6896 1.6896 1.9966 1.9966 2.1056 2.1056 2.2143 2.2143 2.3292 2.3292 2.4968 2.4968 2.5267 2.5267 2.6477 2.6477 2.6655 2.6655 6.9446 6.9446 6.9592 6.9592 7.3746 7.3746 7.3801 7.3801 7.7888 7.7888 7.8106 7.8106 8.3195 8.3209 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 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 43840 PWs) bands (ev): -41.4964 -41.4964 -41.4962 -41.4962 -41.4962 -41.4962 -41.4960 -41.4960 -9.4476 -9.4476 -8.9673 -8.9673 -8.8382 -8.8382 -8.5376 -8.5376 -8.4748 -8.4748 -8.4623 -8.4623 -8.4269 -8.4269 -8.3887 -8.3887 -2.3932 -2.3932 -1.7095 -1.7095 -1.5820 -1.5820 -0.7532 -0.7532 -0.0885 -0.0885 -0.0120 -0.0120 0.0273 0.0273 0.4748 0.4748 0.5256 0.5256 0.6179 0.6179 0.9371 0.9371 1.0205 1.0205 1.3530 1.3530 1.5641 1.5641 1.7924 1.7924 1.8829 1.8829 1.9992 1.9992 2.0638 2.0638 2.1187 2.1187 2.3585 2.3585 2.5602 2.5602 2.6160 2.6160 2.6872 2.6872 2.9141 2.9141 6.5133 6.5133 6.7627 6.7627 6.7861 6.7861 6.9831 6.9831 7.6157 7.6157 7.7864 7.7864 7.8982 7.8982 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 0.0000 0.0000 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 = 0.2500-0.0000 0.2631 ( 43833 PWs) bands (ev): -41.4964 -41.4964 -41.4963 -41.4963 -41.4961 -41.4961 -41.4960 -41.4960 -9.3623 -9.3621 -9.1483 -9.1480 -8.7200 -8.7196 -8.5627 -8.5621 -8.5058 -8.5058 -8.4441 -8.4439 -8.4260 -8.4259 -8.3854 -8.3852 -2.2608 -2.2587 -1.9916 -1.9861 -1.1890 -1.1764 -0.8351 -0.8178 -0.1818 -0.1805 -0.0662 -0.0638 0.3591 0.3780 0.3832 0.4087 0.5267 0.5717 0.5815 0.6288 0.9486 1.0102 1.0924 1.1503 1.2583 1.2733 1.3399 1.3512 1.6585 1.6736 1.7228 1.7753 1.8658 1.9441 2.0288 2.0563 2.1749 2.2011 2.2886 2.3262 2.4313 2.4524 2.5508 2.5559 2.6096 2.6251 2.7473 2.7535 6.8210 6.8214 7.0831 7.0834 7.2918 7.2963 7.4137 7.4265 7.7676 7.8002 7.8337 7.8508 8.1566 8.1603 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 0.0000 0.0000 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 0.2390-0.0000 ( 43804 PWs) bands (ev): -41.4964 -41.4964 -41.4962 -41.4962 -41.4962 -41.4962 -41.4960 -41.4960 -9.3643 -9.3642 -8.9234 -8.9232 -8.9016 -8.9015 -8.5792 -8.5789 -8.5231 -8.5229 -8.4541 -8.4540 -8.4311 -8.4310 -8.4080 -8.4076 -2.2670 -2.2594 -1.6984 -1.6899 -1.5879 -1.5788 -1.0366 -1.0234 -0.0538 -0.0227 0.0286 0.0521 0.1047 0.1253 0.3763 0.3845 0.5634 0.5725 0.8529 0.9118 1.0518 1.1605 1.2070 1.2111 1.3144 1.3919 1.6408 1.6569 1.6669 1.7099 1.7669 1.8164 1.9545 1.9636 2.0383 2.0597 2.1564 2.2134 2.3104 2.3163 2.4140 2.4484 2.4940 2.5419 2.6323 2.6486 2.7031 2.7168 6.5151 6.5165 6.8399 6.8571 6.9150 6.9386 7.0081 7.0228 7.4843 7.5012 7.5535 7.5630 7.8931 7.8981 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 0.0000 0.0000 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 0.2390 0.2631 ( 43822 PWs) bands (ev): -41.4964 -41.4964 -41.4963 -41.4963 -41.4961 -41.4961 -41.4960 -41.4960 -9.2878 -9.2876 -9.1020 -9.1018 -8.7569 -8.7566 -8.6279 -8.6276 -8.5262 -8.5259 -8.4867 -8.4863 -8.4126 -8.4122 -8.3986 -8.3981 -2.1409 -2.1331 -1.9160 -1.9084 -1.2409 -1.2275 -0.9993 -0.9757 -0.1248 -0.1053 0.0506 0.0875 0.2156 0.2689 0.3452 0.3996 0.5736 0.6023 0.7644 0.8075 0.9567 1.0299 1.1451 1.1620 1.2401 1.2936 1.4156 1.4678 1.5145 1.5453 1.6414 1.6791 1.8344 1.9036 1.9885 2.0290 2.2114 2.2554 2.2822 2.3224 2.4434 2.4914 2.5239 2.5626 2.6295 2.6791 2.7169 2.7398 6.6186 6.6375 7.0261 7.0494 7.1822 7.1907 7.3567 7.3885 7.6202 7.6409 7.8335 7.8541 7.9696 7.9834 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 0.0000 0.0000 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 = 0.2500-0.4781 0.0000 ( 43832 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.1497 -9.1496 -9.1495 -9.1495 -8.7423 -8.7421 -8.7420 -8.7419 -8.4864 -8.4861 -8.4861 -8.4858 -8.4345 -8.4343 -8.4343 -8.4342 -1.9797 -1.9788 -1.9684 -1.9683 -1.3538 -1.3534 -1.3400 -1.3388 0.0177 0.0179 0.0432 0.0519 0.3520 0.3638 0.3755 0.4038 0.8273 0.8658 0.8834 0.8869 1.0978 1.1218 1.1367 1.1515 1.3543 1.3562 1.4082 1.4176 1.7368 1.7878 1.8041 1.8244 1.8517 1.8891 1.9055 1.9307 2.2092 2.2346 2.2431 2.2912 2.4850 2.5000 2.5226 2.5649 2.6303 2.6592 2.6879 2.7025 6.4969 6.5105 6.5159 6.5309 6.6858 6.7037 6.7075 6.7077 7.4982 7.5087 7.5102 7.5174 8.0634 8.0664 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 0.0000 0.0000 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 = 0.2500-0.4781 0.2631 ( 43798 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.1223 -9.1223 -9.1203 -9.1203 -8.7804 -8.7804 -8.7699 -8.7698 -8.4986 -8.4984 -8.4849 -8.4849 -8.4335 -8.4333 -8.4308 -8.4307 -1.9399 -1.9379 -1.8881 -1.8866 -1.2882 -1.2877 -1.1605 -1.1598 0.0020 0.0161 0.1226 0.1231 0.1885 0.2096 0.4164 0.4193 0.6711 0.6817 0.7942 0.8024 0.9951 1.0069 1.1158 1.1165 1.2542 1.2731 1.3865 1.4329 1.5364 1.5896 1.6187 1.6526 1.8819 1.9413 2.0242 2.0473 2.1134 2.1135 2.3229 2.3382 2.4640 2.4713 2.5175 2.5252 2.5860 2.6088 2.7438 2.7443 6.6925 6.7001 6.8702 6.8782 7.0463 7.0482 7.3088 7.3242 7.5237 7.5290 7.5684 7.5745 8.0096 8.0159 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 0.0000 0.0000 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 0.0000 0.0000 ( 43912 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.2058 -9.2058 -9.2058 -9.2058 -8.6511 -8.6511 -8.6511 -8.6511 -8.5031 -8.5031 -8.5031 -8.5031 -8.4364 -8.4364 -8.4364 -8.4364 -2.1756 -2.1756 -2.1756 -2.1756 -1.1564 -1.1564 -1.1564 -1.1564 0.0762 0.0762 0.0762 0.0762 0.3840 0.3840 0.3840 0.3840 0.8231 0.8231 0.8231 0.8231 0.9333 0.9333 0.9333 0.9333 1.3400 1.3400 1.3400 1.3400 1.6050 1.6050 1.6050 1.6050 2.1831 2.1831 2.1831 2.1831 2.2627 2.2627 2.2627 2.2627 2.6027 2.6027 2.6027 2.6027 2.7688 2.7688 2.7688 2.7688 6.6754 6.6754 6.6754 6.6754 6.7977 6.7977 6.7977 6.7977 7.3634 7.3634 7.3634 7.3634 8.0696 8.0696 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 0.0000 0.0000 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 0.0000 0.2631 ( 43828 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.1698 -9.1698 -9.1697 -9.1697 -8.7459 -8.7459 -8.7457 -8.7457 -8.4678 -8.4678 -8.4673 -8.4673 -8.4193 -8.4193 -8.4188 -8.4188 -2.1517 -2.1517 -2.1495 -2.1495 -1.0289 -1.0289 -1.0250 -1.0250 0.0728 0.0728 0.1483 0.1483 0.2332 0.2332 0.2959 0.2959 0.8114 0.8114 0.8418 0.8418 0.9313 0.9313 0.9738 0.9738 1.2648 1.2648 1.3196 1.3196 1.6212 1.6212 1.7051 1.7051 1.8870 1.8870 1.9652 1.9652 2.2247 2.2247 2.2615 2.2615 2.4648 2.4648 2.5324 2.5324 2.7189 2.7189 2.7541 2.7541 6.8665 6.8665 6.8777 6.8777 7.2067 7.2067 7.2339 7.2339 7.8956 7.8957 7.9182 7.9183 8.1856 8.1935 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 0.0000 0.0000 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 0.2390 0.0000 ( 43834 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.1287 -9.1287 -9.1286 -9.1286 -8.7277 -8.7277 -8.7275 -8.7275 -8.4989 -8.4989 -8.4988 -8.4988 -8.4626 -8.4626 -8.4624 -8.4624 -2.0432 -2.0432 -2.0366 -2.0366 -1.3827 -1.3827 -1.3746 -1.3746 0.1302 0.1302 0.1638 0.1638 0.4477 0.4477 0.4805 0.4805 0.8863 0.8863 0.9590 0.9590 1.0443 1.0443 1.0746 1.0746 1.4908 1.4908 1.5163 1.5163 1.6184 1.6184 1.6286 1.6286 2.0744 2.0744 2.1187 2.1187 2.1409 2.1409 2.1948 2.1948 2.4306 2.4306 2.4819 2.4819 2.6151 2.6151 2.6167 2.6167 6.6414 6.6414 6.6513 6.6513 6.8399 6.8399 6.8752 6.8752 7.4949 7.4950 7.5033 7.5033 7.8688 7.8696 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 0.0000 0.0000 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 0.2390 0.2631 ( 43816 PWs) bands (ev): -41.4963 -41.4963 -41.4963 -41.4963 -41.4961 -41.4961 -41.4961 -41.4961 -9.0965 -9.0965 -9.0964 -9.0964 -8.7689 -8.7689 -8.7686 -8.7686 -8.5129 -8.5129 -8.5124 -8.5124 -8.4478 -8.4478 -8.4473 -8.4473 -2.0084 -2.0084 -2.0003 -2.0003 -1.2490 -1.2490 -1.2358 -1.2358 0.1445 0.1445 0.1869 0.1869 0.4329 0.4329 0.4889 0.4889 0.7277 0.7277 0.7748 0.7748 1.0725 1.0725 1.0983 1.0983 1.3537 1.3537 1.4097 1.4097 1.5178 1.5178 1.5656 1.5656 1.8243 1.8243 1.9375 1.9375 2.2069 2.2069 2.2542 2.2542 2.4513 2.4513 2.5093 2.5093 2.6556 2.6556 2.6815 2.6815 6.8387 6.8387 6.8597 6.8597 7.0123 7.0123 7.0256 7.0256 7.7774 7.7774 7.7866 7.7867 7.9763 7.9763 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 0.0000 0.0000 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 =-0.5000-0.4781 0.0000 ( 43836 PWs) bands (ev): -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -8.9322 -8.9322 -8.9321 -8.9321 -8.9320 -8.9320 -8.9319 -8.9319 -8.4872 -8.4872 -8.4872 -8.4872 -8.4871 -8.4871 -8.4870 -8.4870 -1.7456 -1.7456 -1.7446 -1.7446 -1.7359 -1.7359 -1.7352 -1.7352 0.3960 0.3960 0.4045 0.4045 0.4502 0.4502 0.4559 0.4559 0.9676 0.9676 0.9795 0.9795 1.0598 1.0598 1.0619 1.0619 1.5867 1.5867 1.6233 1.6233 1.6345 1.6345 1.6560 1.6560 2.0134 2.0134 2.0176 2.0176 2.0373 2.0373 2.0388 2.0388 2.4873 2.4873 2.4892 2.4892 2.4974 2.4974 2.5222 2.5222 6.5515 6.5515 6.5619 6.5619 6.5840 6.5840 6.5855 6.5855 7.6194 7.6194 7.6245 7.6245 7.6288 7.6288 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 0.0000 0.0000 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 =-0.5000-0.4781 0.2631 ( 43868 PWs) bands (ev): -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -41.4962 -8.9201 -8.9201 -8.9201 -8.9201 -8.9127 -8.9127 -8.9126 -8.9126 -8.5128 -8.5128 -8.5128 -8.5128 -8.5029 -8.5029 -8.5028 -8.5028 -1.6969 -1.6969 -1.6957 -1.6957 -1.6001 -1.6001 -1.5998 -1.5998 0.2521 0.2521 0.2531 0.2531 0.5009 0.5009 0.5120 0.5120 0.9369 0.9369 0.9420 0.9420 1.0886 1.0886 1.0888 1.0888 1.4474 1.4474 1.4568 1.4568 1.4966 1.4966 1.5200 1.5200 1.7728 1.7728 1.7933 1.7933 2.1357 2.1357 2.1611 2.1611 2.4519 2.4519 2.4735 2.4735 2.5938 2.5938 2.5962 2.5962 6.7844 6.7844 6.7889 6.7889 7.0182 7.0182 7.0199 7.0199 7.7511 7.7532 7.7670 7.7676 7.7917 7.7926 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 0.0000 0.0000 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 5.2311 ev ! total energy = -247.45759166 Ry Harris-Foulkes estimate = -247.45759165 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.88766818 Ry hartree contribution = 38.83115087 Ry xc contribution = -76.98487723 Ry ewald contribution = -174.41619711 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiAlSe2.save init_run : 14.16s CPU 8.38s WALL ( 1 calls) electrons : 239.06s CPU 151.96s WALL ( 1 calls) Called by init_run: wfcinit : 12.20s CPU 7.18s WALL ( 1 calls) potinit : 0.41s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 189.63s CPU 126.13s WALL ( 9 calls) sum_band : 45.66s CPU 23.65s WALL ( 9 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 9 calls) v_h : 0.03s CPU 0.02s WALL ( 9 calls) v_xc : 0.28s CPU 0.15s WALL ( 9 calls) newd : 3.48s CPU 2.03s WALL ( 9 calls) mix_rho : 0.21s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.34s CPU 0.72s WALL ( 342 calls) cegterg : 177.26s CPU 119.72s WALL ( 162 calls) Called by sum_band: sum_band:bec : 3.14s CPU 1.58s WALL ( 162 calls) addusdens : 1.81s CPU 1.21s WALL ( 9 calls) Called by *egterg: h_psi : 144.22s CPU 88.76s WALL ( 736 calls) s_psi : 8.45s CPU 6.42s WALL ( 736 calls) g_psi : 0.20s CPU 0.18s WALL ( 556 calls) cdiaghg : 13.78s CPU 13.12s WALL ( 700 calls) cegterg:over : 5.87s CPU 5.74s WALL ( 556 calls) cegterg:upda : 6.42s CPU 5.28s WALL ( 556 calls) cegterg:last : 1.73s CPU 1.74s WALL ( 162 calls) cdiaghg:chol : 0.64s CPU 0.60s WALL ( 700 calls) cdiaghg:inve : 0.32s CPU 0.38s WALL ( 700 calls) cdiaghg:para : 0.66s CPU 0.78s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 124.80s CPU 74.92s WALL ( 736 calls) h_psi:vnl : 18.55s CPU 13.30s WALL ( 736 calls) add_vuspsi : 8.86s CPU 6.37s WALL ( 736 calls) General routines calbec : 15.37s CPU 9.83s WALL ( 898 calls) fft : 0.65s CPU 0.35s WALL ( 173 calls) fftw : 150.47s CPU 87.22s WALL ( 185584 calls) Parallel routines fft_scatter : 69.10s CPU 44.78s WALL ( 185757 calls) PWSCF : 4m26.88s CPU 2m57.04s WALL This run was terminated on: 15:33:41 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=