Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:55 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 101 101 27 4641 4641 671 Max 102 102 28 4646 4646 677 Sum 3671 3671 1005 167211 167211 24297 bravais-lattice index = 14 lattice parameter (alat) = 10.5820 a.u. unit-cell volume = 1183.8350 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 10.581976 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.024844 celldm(5)= -0.024844 celldm(6)= -0.024844 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.024844 0.999691 0.000000 ) a(3) = ( -0.024844 -0.025469 0.999367 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.024852 0.025493 ) b(2) = ( 0.000000 1.000309 0.025493 ) b(3) = ( 0.000000 0.000000 1.000634 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2501584), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5003168), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500772 0.0063734), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500772 0.2565317), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500772 -0.4939434), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500772 -0.2437850), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5001544 -0.0127467), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5001544 0.2374117), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5001544 -0.5130635), wk = 0.0156250 k( 11) = ( 0.2500000 0.0062130 0.0063734), wk = 0.0312500 k( 12) = ( 0.2500000 0.0062130 0.2565317), wk = 0.0312500 k( 13) = ( 0.2500000 0.0062130 -0.4939434), wk = 0.0312500 k( 14) = ( 0.2500000 0.0062130 -0.2437850), wk = 0.0312500 k( 15) = ( 0.2500000 0.2562902 0.0127467), wk = 0.0312500 k( 16) = ( 0.2500000 0.2562902 0.2629051), wk = 0.0312500 k( 17) = ( 0.2500000 0.2562902 -0.4875701), wk = 0.0312500 k( 18) = ( 0.2500000 0.2562902 -0.2374117), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4939414 -0.0063734), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4939414 0.2437850), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4939414 -0.5066901), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4939414 -0.2565317), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2438642 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2438642 0.2501584), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2438642 -0.5003168), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2438642 -0.2501584), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0124260 -0.0127467), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0124260 0.2374117), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0124260 -0.5130635), wk = 0.0156250 k( 30) = ( -0.5000000 0.2376512 -0.0063734), wk = 0.0312500 k( 31) = ( -0.5000000 0.2376512 0.2437850), wk = 0.0312500 k( 32) = ( -0.5000000 0.2376512 -0.5066901), wk = 0.0312500 k( 33) = ( -0.5000000 0.2376512 -0.2565317), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5125804 -0.0254934), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5125804 0.2246650), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5125804 -0.5258102), 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: 167211 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 1194, 44) NL pseudopotentials 1.60 Mb ( 597, 176) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4646) G-vector shells 0.03 Mb ( 3676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 1194, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.24 Mb ( 176, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.96771, renormalised to 36.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 73.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 17.1 secs total energy = -113.56466799 Ry Harris-Foulkes estimate = -113.86257375 Ry estimated scf accuracy < 0.74554836 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.3 secs total energy = -113.63265069 Ry Harris-Foulkes estimate = -113.63102506 Ry estimated scf accuracy < 0.00672029 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 6.1 total cpu time spent up to now is 38.4 secs total energy = -113.63648246 Ry Harris-Foulkes estimate = -113.63622672 Ry estimated scf accuracy < 0.00031571 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-07, avg # of iterations = 2.5 total cpu time spent up to now is 47.5 secs total energy = -113.63654185 Ry Harris-Foulkes estimate = -113.63654823 Ry estimated scf accuracy < 0.00003860 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56.1 secs total energy = -113.63655104 Ry Harris-Foulkes estimate = -113.63655161 Ry estimated scf accuracy < 0.00000178 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -113.63655135 Ry Harris-Foulkes estimate = -113.63655133 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 74.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20893 PWs) bands (ev): -43.7922 -43.7922 -43.7822 -43.7822 -43.7822 -43.7822 -43.7777 -43.7777 -43.7777 -43.7777 -43.7730 -43.7730 -6.6180 -6.6180 -5.1243 -5.1243 -2.6911 -2.6911 -2.6861 -2.6861 -2.5960 -2.5960 -1.6286 -1.6286 -1.6286 -1.6286 -1.2989 -1.2989 -1.2922 -1.2922 -1.1469 -1.1469 -0.4175 -0.4175 -0.4175 -0.4175 4.4190 4.4190 5.4872 5.4873 5.5168 5.5169 5.8873 5.8874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2502 ( 20887 PWs) bands (ev): -43.7909 -43.7909 -43.7841 -43.7841 -43.7815 -43.7815 -43.7783 -43.7783 -43.7766 -43.7766 -43.7736 -43.7736 -6.4348 -6.4348 -5.3600 -5.3600 -2.9444 -2.9444 -2.5732 -2.5732 -2.5559 -2.5559 -1.9290 -1.9290 -1.5466 -1.5466 -1.5009 -1.5009 -1.3265 -1.3265 -0.8772 -0.8772 -0.3970 -0.3970 -0.0687 -0.0687 4.8327 4.8327 5.1805 5.1805 5.3619 5.3619 5.6416 5.6416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5003 ( 20894 PWs) bands (ev): -43.7881 -43.7881 -43.7872 -43.7872 -43.7798 -43.7798 -43.7798 -43.7798 -43.7754 -43.7754 -43.7745 -43.7745 -5.9404 -5.9404 -5.9339 -5.9339 -2.7659 -2.7659 -2.7595 -2.7595 -2.3793 -2.3793 -2.2287 -2.2287 -1.8078 -1.8078 -1.6536 -1.6536 -1.0904 -1.0904 -1.0465 -1.0465 0.0669 0.0669 0.0944 0.0944 5.0364 5.0364 5.2049 5.2049 5.6592 5.6592 5.7632 5.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.0064 ( 20887 PWs) bands (ev): -43.7909 -43.7909 -43.7841 -43.7841 -43.7815 -43.7815 -43.7783 -43.7783 -43.7766 -43.7766 -43.7736 -43.7736 -6.4348 -6.4348 -5.3600 -5.3600 -2.9444 -2.9444 -2.5732 -2.5732 -2.5559 -2.5559 -1.9290 -1.9290 -1.5466 -1.5466 -1.5009 -1.5009 -1.3265 -1.3265 -0.8772 -0.8772 -0.3970 -0.3970 -0.0687 -0.0687 4.8327 4.8327 5.1805 5.1805 5.3619 5.3619 5.6416 5.6416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.2565 ( 20913 PWs) bands (ev): -43.7898 -43.7898 -43.7846 -43.7846 -43.7811 -43.7811 -43.7794 -43.7794 -43.7761 -43.7761 -43.7740 -43.7740 -6.2575 -6.2575 -5.4504 -5.4504 -3.3773 -3.3773 -2.7062 -2.7062 -2.4551 -2.4551 -2.0820 -2.0820 -1.9433 -1.9433 -1.3258 -1.3258 -0.9997 -0.9997 -0.6334 -0.6334 -0.3164 -0.3164 0.2420 0.2420 4.5872 4.5872 4.8934 4.8934 5.2018 5.2018 6.0288 6.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.4939 ( 20899 PWs) bands (ev): -43.7876 -43.7876 -43.7861 -43.7861 -43.7820 -43.7820 -43.7786 -43.7786 -43.7760 -43.7760 -43.7746 -43.7746 -5.8409 -5.8409 -5.8181 -5.8181 -3.2969 -3.2969 -3.2477 -3.2477 -2.3558 -2.3558 -2.1961 -2.1961 -1.9023 -1.9023 -1.4948 -1.4948 -0.9015 -0.9015 -0.6899 -0.6899 0.1940 0.1940 0.3487 0.3487 4.7656 4.7656 4.8373 4.8373 5.3830 5.3830 5.8912 5.8912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.2438 ( 20886 PWs) bands (ev): -43.7897 -43.7897 -43.7839 -43.7839 -43.7830 -43.7830 -43.7775 -43.7775 -43.7766 -43.7766 -43.7742 -43.7742 -6.2711 -6.2711 -5.4407 -5.4407 -3.2773 -3.2773 -2.6691 -2.6691 -2.5158 -2.5158 -2.2273 -2.2273 -1.7199 -1.7199 -1.5377 -1.5377 -1.0769 -1.0769 -0.5638 -0.5638 -0.1438 -0.1438 0.0429 0.0429 4.8252 4.8252 5.0488 5.0488 5.2738 5.2738 5.6998 5.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.0127 ( 20894 PWs) bands (ev): -43.7881 -43.7881 -43.7872 -43.7872 -43.7798 -43.7798 -43.7798 -43.7798 -43.7754 -43.7754 -43.7745 -43.7745 -5.9404 -5.9404 -5.9339 -5.9339 -2.7659 -2.7659 -2.7595 -2.7595 -2.3793 -2.3793 -2.2286 -2.2286 -1.8078 -1.8078 -1.6536 -1.6536 -1.0904 -1.0904 -1.0465 -1.0465 0.0669 0.0669 0.0944 0.0944 5.0364 5.0364 5.2049 5.2049 5.6592 5.6592 5.7632 5.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002 0.2374 ( 20899 PWs) bands (ev): -43.7870 -43.7870 -43.7869 -43.7869 -43.7812 -43.7812 -43.7795 -43.7795 -43.7753 -43.7753 -43.7750 -43.7750 -5.8388 -5.8388 -5.8203 -5.8203 -3.3331 -3.3331 -3.2063 -3.2063 -2.3762 -2.3762 -2.1542 -2.1542 -1.9211 -1.9211 -1.4714 -1.4714 -1.1017 -1.1017 -0.3602 -0.3602 -0.1074 -0.1074 0.5052 0.5052 4.5114 4.5114 4.9684 4.9684 5.4846 5.4846 5.8779 5.8779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.5131 ( 20900 PWs) bands (ev): -43.7868 -43.7868 -43.7841 -43.7841 -43.7840 -43.7840 -43.7791 -43.7791 -43.7763 -43.7763 -43.7747 -43.7747 -5.7114 -5.7114 -5.6836 -5.6836 -3.7486 -3.7486 -3.6268 -3.6268 -2.3890 -2.3890 -2.0808 -2.0808 -1.8714 -1.8714 -1.2850 -1.2850 -1.1529 -1.1529 -0.5400 -0.5400 0.4019 0.4019 0.7100 0.7100 4.6561 4.6561 5.1180 5.1180 5.6622 5.6622 5.7672 5.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0062 0.0064 ( 20887 PWs) bands (ev): -43.7909 -43.7909 -43.7841 -43.7841 -43.7815 -43.7815 -43.7783 -43.7783 -43.7766 -43.7766 -43.7736 -43.7736 -6.4348 -6.4348 -5.3600 -5.3600 -2.9444 -2.9444 -2.5732 -2.5732 -2.5559 -2.5559 -1.9290 -1.9290 -1.5466 -1.5466 -1.5009 -1.5009 -1.3265 -1.3265 -0.8772 -0.8772 -0.3970 -0.3970 -0.0687 -0.0687 4.8327 4.8327 5.1805 5.1805 5.3619 5.3619 5.6416 5.6416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0062 0.2565 ( 20913 PWs) bands (ev): -43.7898 -43.7898 -43.7846 -43.7846 -43.7811 -43.7811 -43.7794 -43.7794 -43.7761 -43.7761 -43.7740 -43.7740 -6.2575 -6.2575 -5.4504 -5.4504 -3.3773 -3.3773 -2.7062 -2.7062 -2.4551 -2.4551 -2.0820 -2.0820 -1.9433 -1.9433 -1.3258 -1.3258 -0.9997 -0.9997 -0.6334 -0.6334 -0.3164 -0.3164 0.2420 0.2420 4.5872 4.5872 4.8934 4.8934 5.2018 5.2018 6.0288 6.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0062-0.4939 ( 20899 PWs) bands (ev): -43.7870 -43.7870 -43.7869 -43.7869 -43.7812 -43.7812 -43.7795 -43.7795 -43.7753 -43.7753 -43.7750 -43.7750 -5.8388 -5.8388 -5.8203 -5.8203 -3.3331 -3.3331 -3.2063 -3.2063 -2.3762 -2.3762 -2.1542 -2.1542 -1.9211 -1.9211 -1.4714 -1.4714 -1.1017 -1.1017 -0.3602 -0.3602 -0.1074 -0.1074 0.5052 0.5052 4.5114 4.5114 4.9684 4.9684 5.4846 5.4846 5.8779 5.8779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0062-0.2438 ( 20886 PWs) bands (ev): -43.7897 -43.7897 -43.7839 -43.7839 -43.7830 -43.7830 -43.7775 -43.7775 -43.7766 -43.7766 -43.7742 -43.7742 -6.2711 -6.2711 -5.4407 -5.4407 -3.2773 -3.2773 -2.6691 -2.6691 -2.5158 -2.5158 -2.2273 -2.2273 -1.7199 -1.7199 -1.5377 -1.5377 -1.0769 -1.0769 -0.5638 -0.5638 -0.1438 -0.1438 0.0429 0.0429 4.8252 4.8252 5.0488 5.0488 5.2738 5.2738 5.6998 5.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2563 0.0127 ( 20913 PWs) bands (ev): -43.7898 -43.7898 -43.7846 -43.7846 -43.7811 -43.7811 -43.7794 -43.7794 -43.7761 -43.7761 -43.7740 -43.7740 -6.2575 -6.2575 -5.4504 -5.4504 -3.3773 -3.3773 -2.7062 -2.7062 -2.4551 -2.4551 -2.0820 -2.0820 -1.9433 -1.9433 -1.3258 -1.3258 -0.9997 -0.9997 -0.6334 -0.6334 -0.3164 -0.3164 0.2420 0.2420 4.5872 4.5872 4.8934 4.8934 5.2018 5.2018 6.0288 6.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2563 0.2629 ( 20917 PWs) bands (ev): -43.7889 -43.7889 -43.7834 -43.7834 -43.7834 -43.7834 -43.7775 -43.7775 -43.7775 -43.7775 -43.7744 -43.7744 -6.0872 -6.0872 -5.4778 -5.4778 -3.2345 -3.2345 -3.2307 -3.2307 -2.7885 -2.7885 -2.1668 -2.1668 -2.1626 -2.1626 -1.6047 -1.6047 -0.2503 -0.2503 -0.2490 -0.2490 0.1474 0.1474 0.1487 0.1487 4.4556 4.4556 5.2046 5.2046 5.2057 5.2057 5.3368 5.3368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2563-0.4876 ( 20911 PWs) bands (ev): -43.7864 -43.7864 -43.7860 -43.7860 -43.7825 -43.7825 -43.7783 -43.7783 -43.7764 -43.7764 -43.7752 -43.7752 -5.7405 -5.7405 -5.7089 -5.7089 -3.3415 -3.3415 -3.2180 -3.2180 -2.8618 -2.8618 -2.6790 -2.6790 -2.0921 -2.0921 -1.7933 -1.7933 -0.2322 -0.2322 0.0290 0.0290 0.3052 0.3052 0.4792 0.4792 4.6916 4.6916 4.9596 4.9596 5.8646 5.8646 6.1717 6.1717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2563-0.2374 ( 20885 PWs) bands (ev): -43.7886 -43.7886 -43.7844 -43.7844 -43.7827 -43.7827 -43.7784 -43.7784 -43.7760 -43.7760 -43.7748 -43.7748 -6.1120 -6.1120 -5.4684 -5.4684 -3.2214 -3.2214 -3.1111 -3.1111 -2.7365 -2.7365 -2.1972 -2.1972 -2.0032 -2.0032 -1.8170 -1.8170 -0.5893 -0.5893 -0.2599 -0.2599 0.0179 0.0179 0.2963 0.2963 4.7035 4.7035 5.3085 5.3085 5.3175 5.3175 5.7736 5.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4939-0.0064 ( 20899 PWs) bands (ev): -43.7876 -43.7876 -43.7861 -43.7861 -43.7820 -43.7820 -43.7786 -43.7786 -43.7760 -43.7760 -43.7746 -43.7746 -5.8409 -5.8409 -5.8181 -5.8181 -3.2969 -3.2969 -3.2477 -3.2477 -2.3558 -2.3558 -2.1961 -2.1961 -1.9023 -1.9023 -1.4948 -1.4948 -0.9015 -0.9015 -0.6899 -0.6899 0.1940 0.1940 0.3487 0.3487 4.7656 4.7656 4.8373 4.8373 5.3830 5.3830 5.8912 5.8912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4939 0.2438 ( 20911 PWs) bands (ev): -43.7864 -43.7864 -43.7860 -43.7860 -43.7825 -43.7825 -43.7783 -43.7783 -43.7764 -43.7764 -43.7752 -43.7752 -5.7405 -5.7405 -5.7089 -5.7089 -3.3415 -3.3415 -3.2180 -3.2180 -2.8618 -2.8618 -2.6790 -2.6790 -2.0921 -2.0921 -1.7933 -1.7933 -0.2322 -0.2322 0.0290 0.0290 0.3052 0.3052 0.4792 0.4792 4.6916 4.6916 4.9596 4.9596 5.8646 5.8646 6.1717 6.1717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4939-0.5067 ( 20918 PWs) bands (ev): -43.7858 -43.7858 -43.7841 -43.7841 -43.7840 -43.7840 -43.7786 -43.7786 -43.7768 -43.7768 -43.7756 -43.7756 -5.6174 -5.6174 -5.5941 -5.5941 -3.5834 -3.5834 -3.4679 -3.4679 -2.7329 -2.7329 -2.6092 -2.6092 -2.4200 -2.4200 -2.1902 -2.1902 -0.0188 -0.0188 0.1789 0.1789 0.6038 0.6038 0.7824 0.7824 5.3035 5.3035 5.5637 5.5637 5.9249 5.9249 6.1352 6.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4939-0.2565 ( 20910 PWs) bands (ev): -43.7865 -43.7865 -43.7859 -43.7859 -43.7823 -43.7823 -43.7791 -43.7791 -43.7758 -43.7758 -43.7754 -43.7754 -5.7366 -5.7366 -5.7260 -5.7260 -3.3326 -3.3326 -3.2682 -3.2682 -2.7879 -2.7879 -2.4361 -2.4361 -2.2103 -2.2103 -1.8441 -1.8441 -0.3572 -0.3572 -0.2254 -0.2254 0.2978 0.2978 0.6137 0.6137 4.7854 4.7854 5.3844 5.3844 6.0605 6.0605 6.2223 6.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2439 0.0000 ( 20886 PWs) bands (ev): -43.7897 -43.7897 -43.7839 -43.7839 -43.7830 -43.7830 -43.7775 -43.7775 -43.7766 -43.7766 -43.7742 -43.7742 -6.2711 -6.2711 -5.4407 -5.4407 -3.2773 -3.2773 -2.6691 -2.6691 -2.5158 -2.5158 -2.2273 -2.2273 -1.7199 -1.7199 -1.5377 -1.5377 -1.0769 -1.0769 -0.5638 -0.5638 -0.1438 -0.1438 0.0429 0.0429 4.8252 4.8252 5.0488 5.0488 5.2738 5.2738 5.6998 5.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2439 0.2502 ( 20885 PWs) bands (ev): -43.7886 -43.7886 -43.7844 -43.7844 -43.7827 -43.7827 -43.7784 -43.7784 -43.7760 -43.7760 -43.7748 -43.7748 -6.1120 -6.1120 -5.4684 -5.4684 -3.2214 -3.2214 -3.1111 -3.1111 -2.7365 -2.7365 -2.1972 -2.1972 -2.0032 -2.0032 -1.8170 -1.8170 -0.5893 -0.5893 -0.2599 -0.2599 0.0179 0.0179 0.2963 0.2963 4.7035 4.7035 5.3085 5.3085 5.3175 5.3175 5.7736 5.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2439-0.5003 ( 20910 PWs) bands (ev): -43.7865 -43.7865 -43.7859 -43.7859 -43.7823 -43.7823 -43.7791 -43.7791 -43.7758 -43.7758 -43.7754 -43.7754 -5.7366 -5.7366 -5.7260 -5.7260 -3.3326 -3.3326 -3.2682 -3.2682 -2.7879 -2.7879 -2.4361 -2.4361 -2.2103 -2.2103 -1.8441 -1.8441 -0.3572 -0.3572 -0.2254 -0.2254 0.2978 0.2978 0.6137 0.6137 4.7854 4.7854 5.3844 5.3844 6.0605 6.0605 6.2223 6.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2439-0.2502 ( 20885 PWs) bands (ev): -43.7886 -43.7886 -43.7844 -43.7844 -43.7827 -43.7827 -43.7784 -43.7784 -43.7760 -43.7760 -43.7748 -43.7748 -6.1120 -6.1120 -5.4684 -5.4684 -3.2214 -3.2214 -3.1111 -3.1111 -2.7365 -2.7365 -2.1972 -2.1972 -2.0032 -2.0032 -1.8170 -1.8170 -0.5893 -0.5893 -0.2599 -0.2599 0.0179 0.0179 0.2963 0.2963 4.7035 4.7035 5.3085 5.3085 5.3175 5.3175 5.7736 5.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0124-0.0127 ( 20894 PWs) bands (ev): -43.7881 -43.7881 -43.7872 -43.7872 -43.7798 -43.7798 -43.7798 -43.7798 -43.7754 -43.7754 -43.7745 -43.7745 -5.9404 -5.9404 -5.9339 -5.9339 -2.7659 -2.7659 -2.7595 -2.7595 -2.3793 -2.3793 -2.2287 -2.2287 -1.8078 -1.8078 -1.6536 -1.6536 -1.0904 -1.0904 -1.0465 -1.0465 0.0669 0.0669 0.0944 0.0944 5.0364 5.0364 5.2049 5.2049 5.6592 5.6592 5.7632 5.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0124 0.2374 ( 20899 PWs) bands (ev): -43.7876 -43.7876 -43.7861 -43.7861 -43.7820 -43.7820 -43.7786 -43.7786 -43.7760 -43.7760 -43.7746 -43.7746 -5.8409 -5.8409 -5.8181 -5.8181 -3.2969 -3.2969 -3.2477 -3.2477 -2.3558 -2.3558 -2.1961 -2.1961 -1.9023 -1.9023 -1.4948 -1.4948 -0.9015 -0.9015 -0.6899 -0.6899 0.1940 0.1940 0.3487 0.3487 4.7656 4.7656 4.8373 4.8373 5.3830 5.3830 5.8912 5.8912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0124-0.5131 ( 20900 PWs) bands (ev): -43.7868 -43.7868 -43.7841 -43.7841 -43.7840 -43.7840 -43.7791 -43.7791 -43.7763 -43.7763 -43.7747 -43.7747 -5.7114 -5.7114 -5.6836 -5.6836 -3.7486 -3.7486 -3.6268 -3.6268 -2.3890 -2.3890 -2.0808 -2.0808 -1.8714 -1.8714 -1.2850 -1.2850 -1.1529 -1.1529 -0.5400 -0.5400 0.4019 0.4019 0.7100 0.7100 4.6561 4.6561 5.1180 5.1180 5.6622 5.6622 5.7672 5.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377-0.0064 ( 20899 PWs) bands (ev): -43.7870 -43.7870 -43.7869 -43.7869 -43.7812 -43.7812 -43.7795 -43.7795 -43.7753 -43.7753 -43.7750 -43.7750 -5.8388 -5.8388 -5.8203 -5.8203 -3.3331 -3.3331 -3.2063 -3.2063 -2.3762 -2.3762 -2.1542 -2.1542 -1.9211 -1.9211 -1.4714 -1.4714 -1.1017 -1.1017 -0.3602 -0.3602 -0.1074 -0.1074 0.5052 0.5052 4.5114 4.5114 4.9684 4.9684 5.4846 5.4846 5.8779 5.8779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377 0.2438 ( 20911 PWs) bands (ev): -43.7864 -43.7864 -43.7860 -43.7860 -43.7825 -43.7825 -43.7783 -43.7783 -43.7764 -43.7764 -43.7752 -43.7752 -5.7405 -5.7405 -5.7089 -5.7089 -3.3415 -3.3415 -3.2180 -3.2180 -2.8618 -2.8618 -2.6790 -2.6790 -2.0921 -2.0921 -1.7933 -1.7933 -0.2322 -0.2322 0.0290 0.0290 0.3052 0.3052 0.4792 0.4792 4.6916 4.6916 4.9596 4.9596 5.8646 5.8646 6.1717 6.1717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377-0.5067 ( 20918 PWs) bands (ev): -43.7858 -43.7858 -43.7841 -43.7841 -43.7840 -43.7840 -43.7786 -43.7786 -43.7768 -43.7768 -43.7756 -43.7756 -5.6174 -5.6174 -5.5941 -5.5941 -3.5834 -3.5834 -3.4679 -3.4679 -2.7329 -2.7329 -2.6092 -2.6092 -2.4200 -2.4200 -2.1902 -2.1902 -0.0188 -0.0188 0.1789 0.1789 0.6038 0.6038 0.7824 0.7824 5.3035 5.3035 5.5637 5.5637 5.9249 5.9249 6.1352 6.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377-0.2565 ( 20910 PWs) bands (ev): -43.7865 -43.7865 -43.7859 -43.7859 -43.7823 -43.7823 -43.7791 -43.7791 -43.7758 -43.7758 -43.7754 -43.7754 -5.7366 -5.7366 -5.7260 -5.7260 -3.3326 -3.3326 -3.2682 -3.2682 -2.7879 -2.7879 -2.4361 -2.4361 -2.2103 -2.2103 -1.8441 -1.8441 -0.3572 -0.3572 -0.2254 -0.2254 0.2978 0.2978 0.6137 0.6137 4.7854 4.7854 5.3844 5.3844 6.0605 6.0605 6.2223 6.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5126-0.0255 ( 20900 PWs) bands (ev): -43.7868 -43.7868 -43.7841 -43.7841 -43.7840 -43.7840 -43.7791 -43.7791 -43.7763 -43.7763 -43.7747 -43.7747 -5.7114 -5.7114 -5.6836 -5.6836 -3.7486 -3.7486 -3.6268 -3.6268 -2.3890 -2.3890 -2.0808 -2.0808 -1.8714 -1.8714 -1.2850 -1.2850 -1.1529 -1.1529 -0.5400 -0.5400 0.4019 0.4019 0.7100 0.7100 4.6561 4.6561 5.1180 5.1180 5.6622 5.6622 5.7672 5.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5126 0.2247 ( 20918 PWs) bands (ev): -43.7858 -43.7858 -43.7841 -43.7841 -43.7840 -43.7840 -43.7786 -43.7786 -43.7768 -43.7768 -43.7756 -43.7756 -5.6174 -5.6174 -5.5941 -5.5941 -3.5834 -3.5834 -3.4679 -3.4679 -2.7329 -2.7329 -2.6092 -2.6092 -2.4200 -2.4200 -2.1902 -2.1902 -0.0188 -0.0188 0.1789 0.1789 0.6038 0.6038 0.7824 0.7824 5.3035 5.3035 5.5637 5.5637 5.9249 5.9249 6.1352 6.1352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5126-0.5258 ( 20936 PWs) bands (ev): -43.7844 -43.7844 -43.7842 -43.7842 -43.7841 -43.7841 -43.7777 -43.7777 -43.7777 -43.7777 -43.7769 -43.7769 -5.5058 -5.5058 -5.4916 -5.4916 -3.1633 -3.1633 -3.1592 -3.1592 -3.0696 -3.0696 -3.0559 -3.0559 -3.0529 -3.0529 -2.7094 -2.7094 0.6793 0.6793 0.6800 0.6800 0.7556 0.7556 0.7564 0.7564 6.3416 6.3416 6.7372 6.7373 6.7425 6.7426 6.7559 6.7559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6205 ev ! total energy = -113.63655139 Ry Harris-Foulkes estimate = -113.63655139 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.50425887 Ry hartree contribution = 26.32822233 Ry xc contribution = -35.82670108 Ry ewald contribution = -52.63381376 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Li3AlH6.save init_run : 5.90s CPU 6.07s WALL ( 1 calls) electrons : 66.12s CPU 67.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 5.55s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 56.61s CPU 57.11s WALL ( 7 calls) sum_band : 8.72s CPU 9.01s WALL ( 7 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.74s CPU 1.07s WALL ( 8 calls) mix_rho : 0.06s CPU 0.05s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.62s WALL ( 540 calls) cegterg : 51.84s CPU 52.19s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.72s WALL ( 252 calls) addusdens : 0.47s CPU 0.72s WALL ( 7 calls) Called by *egterg: h_psi : 40.98s CPU 41.26s WALL ( 1036 calls) s_psi : 2.55s CPU 2.61s WALL ( 1036 calls) g_psi : 0.17s CPU 0.15s WALL ( 748 calls) cdiaghg : 4.71s CPU 4.74s WALL ( 1000 calls) cegterg:over : 2.25s CPU 2.27s WALL ( 748 calls) cegterg:upda : 2.34s CPU 2.41s WALL ( 748 calls) cegterg:last : 0.76s CPU 0.77s WALL ( 252 calls) cdiaghg:chol : 0.32s CPU 0.30s WALL ( 1000 calls) cdiaghg:inve : 0.18s CPU 0.14s WALL ( 1000 calls) cdiaghg:para : 0.33s CPU 0.28s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 35.28s CPU 35.58s WALL ( 1036 calls) h_psi:vnl : 5.46s CPU 5.44s WALL ( 1036 calls) add_vuspsi : 2.66s CPU 2.64s WALL ( 1036 calls) General routines calbec : 3.64s CPU 3.66s WALL ( 1288 calls) fft : 0.10s CPU 0.09s WALL ( 148 calls) fftw : 38.81s CPU 39.12s WALL ( 158372 calls) Parallel routines fft_scatter : 12.42s CPU 12.71s WALL ( 158520 calls) PWSCF : 1m17.84s CPU 1m24.30s WALL This run was terminated on: 19:27:19 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=