Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 94 25 7583 5635 777 Max 116 95 26 7588 5659 782 Sum 4157 3411 911 273043 203275 28021 bravais-lattice index = 14 lattice parameter (alat) = 13.3262 a.u. unit-cell volume = 4823.3049 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 13.326159 celldm(2)= 1.314128 celldm(3)= 1.550930 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 1.314128 0.000000 ) a(3) = ( 0.000000 0.000000 1.550930 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.760961 -0.000000 ) b(3) = ( 0.000000 0.000000 0.644775 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 In 13.00 114.81800 In( 1.00) Al 3.00 26.98150 Al( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6570641 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7754648 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 ) ( -0.6570641 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7754648 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6570641 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7754648 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6570641 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7754648 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2149249), wk = 0.0740741 k( 3) = ( 0.0000000 0.2536536 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2536536 0.2149249), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2149249), wk = 0.1481481 k( 7) = ( 0.3333333 0.2536536 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2536536 0.2149249), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 273043 G-vectors FFT dimensions: ( 64, 90, 100) Smooth grid: 203275 G-vectors FFT dimensions: ( 60, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.61 Mb ( 1424, 212) NL pseudopotentials 8.87 Mb ( 712, 816) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7588) G-vector shells 0.03 Mb ( 3741) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.43 Mb ( 1424, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 175.97911, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -1136.61597037 Ry Harris-Foulkes estimate = -1137.15799869 Ry estimated scf accuracy < 0.85542080 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 3.2 total cpu time spent up to now is 77.9 secs total energy = -1136.82838002 Ry Harris-Foulkes estimate = -1136.91684464 Ry estimated scf accuracy < 0.16222780 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 6.2 total cpu time spent up to now is 106.7 secs total energy = -1136.86605305 Ry Harris-Foulkes estimate = -1136.86597486 Ry estimated scf accuracy < 0.00478275 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 12.6 total cpu time spent up to now is 150.4 secs total energy = -1136.86689033 Ry Harris-Foulkes estimate = -1136.86703509 Ry estimated scf accuracy < 0.00037464 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 173.1 secs total energy = -1136.86698661 Ry Harris-Foulkes estimate = -1136.86699351 Ry estimated scf accuracy < 0.00002975 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 194.3 secs total energy = -1136.86699496 Ry Harris-Foulkes estimate = -1136.86699424 Ry estimated scf accuracy < 0.00000188 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 217.7 secs total energy = -1136.86699550 Ry Harris-Foulkes estimate = -1136.86699555 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 240.6 secs total energy = -1136.86699556 Ry Harris-Foulkes estimate = -1136.86699556 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 2.5 total cpu time spent up to now is 262.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25429 PWs) bands (ev): -12.9573 -12.9573 -12.8313 -12.8313 -12.8077 -12.8077 -12.7857 -12.7857 -12.3208 -12.3208 -12.3026 -12.3026 -12.2845 -12.2845 -12.2633 -12.2633 -12.2347 -12.2347 -12.2169 -12.2169 -12.2127 -12.2127 -12.2094 -12.2094 -12.1522 -12.1522 -12.1471 -12.1471 -12.1443 -12.1443 -12.1147 -12.1147 -11.8276 -11.8276 -11.8246 -11.8246 -11.8231 -11.8231 -11.8181 -11.8181 -11.8114 -11.8114 -11.8087 -11.8087 -11.8017 -11.8017 -11.7996 -11.7996 -10.9725 -10.9725 -10.9721 -10.9721 -10.9697 -10.9697 -10.9695 -10.9695 -10.9627 -10.9627 -10.9622 -10.9622 -10.9596 -10.9596 -10.9588 -10.9588 -10.9549 -10.9549 -10.9536 -10.9536 -10.9504 -10.9504 -10.9483 -10.9483 -3.7143 -3.7143 -3.6118 -3.6118 -3.3609 -3.3609 -3.2463 -3.2463 -2.3242 -2.3242 -2.2873 -2.2873 -1.8940 -1.8940 -1.8260 -1.8260 -1.8044 -1.8044 -1.7970 -1.7970 -1.7783 -1.7783 -1.7159 -1.7159 -1.6274 -1.6274 -1.5912 -1.5912 -1.3779 -1.3779 -1.2982 -1.2982 -1.2297 -1.2297 -1.2026 -1.2026 -0.9860 -0.9860 -0.9098 -0.9098 -0.6955 -0.6955 -0.6261 -0.6261 -0.6029 -0.6029 -0.5473 -0.5473 -0.4671 -0.4671 -0.4353 -0.4353 -0.3808 -0.3808 -0.3355 -0.3355 -0.3240 -0.3240 -0.1568 -0.1568 -0.1356 -0.1356 -0.0980 -0.0980 -0.0920 -0.0920 -0.0306 -0.0306 0.0343 0.0343 0.0345 0.0345 0.2366 0.2366 0.2902 0.2902 0.3197 0.3197 0.3404 0.3404 0.3538 0.3538 0.3853 0.3853 0.3983 0.3983 0.4538 0.4538 0.4910 0.4910 0.5665 0.5665 0.6180 0.6180 0.6346 0.6346 0.6844 0.6844 0.7167 0.7167 0.9224 0.9224 1.2137 1.2137 5.5821 5.5821 5.6416 5.6416 5.6462 5.6462 5.8359 5.8359 5.8826 5.8826 6.0299 6.0299 6.1561 6.1561 6.1895 6.1895 6.2293 6.2293 6.3459 6.3459 6.4799 6.4799 6.6368 6.6368 7.4042 7.4042 7.7754 7.7754 8.3144 8.3144 8.3520 8.3520 8.4435 8.4435 8.6111 8.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2149 ( 25418 PWs) bands (ev): -12.9350 -12.9350 -12.8799 -12.8799 -12.7863 -12.7863 -12.7830 -12.7830 -12.3098 -12.3098 -12.2982 -12.2982 -12.2894 -12.2894 -12.2827 -12.2827 -12.2303 -12.2303 -12.2213 -12.2213 -12.1979 -12.1979 -12.1935 -12.1935 -12.1687 -12.1687 -12.1617 -12.1617 -12.1304 -12.1304 -12.1170 -12.1170 -11.8262 -11.8262 -11.8243 -11.8243 -11.8217 -11.8217 -11.8186 -11.8186 -11.8091 -11.8091 -11.8081 -11.8081 -11.8040 -11.8040 -11.8023 -11.8023 -10.9725 -10.9725 -10.9724 -10.9724 -10.9696 -10.9696 -10.9694 -10.9694 -10.9609 -10.9609 -10.9605 -10.9605 -10.9589 -10.9589 -10.9580 -10.9580 -10.9549 -10.9549 -10.9537 -10.9537 -10.9526 -10.9526 -10.9508 -10.9508 -3.6836 -3.6836 -3.6253 -3.6253 -3.3641 -3.3641 -3.2974 -3.2974 -2.2929 -2.2929 -2.2732 -2.2732 -1.9299 -1.9299 -1.8896 -1.8896 -1.8113 -1.8113 -1.7889 -1.7889 -1.7499 -1.7499 -1.6654 -1.6654 -1.5484 -1.5484 -1.5081 -1.5081 -1.3679 -1.3679 -1.3034 -1.3034 -1.2263 -1.2263 -1.1457 -1.1457 -0.9429 -0.9429 -0.9177 -0.9177 -0.9127 -0.9127 -0.7190 -0.7190 -0.6834 -0.6834 -0.5555 -0.5555 -0.5448 -0.5448 -0.4155 -0.4155 -0.3890 -0.3890 -0.3678 -0.3678 -0.3021 -0.3021 -0.2333 -0.2333 -0.2084 -0.2084 -0.1296 -0.1296 0.0200 0.0200 0.0292 0.0292 0.0781 0.0781 0.1945 0.1945 0.2726 0.2726 0.3188 0.3188 0.3358 0.3358 0.3435 0.3435 0.3508 0.3508 0.3850 0.3850 0.3865 0.3865 0.4520 0.4520 0.5715 0.5715 0.5932 0.5932 0.6292 0.6292 0.6582 0.6582 0.6775 0.6775 0.7171 0.7171 0.8925 0.8925 1.0581 1.0581 5.5980 5.5980 5.6620 5.6620 5.7444 5.7444 5.8490 5.8490 5.9801 5.9801 6.0139 6.0139 6.0505 6.0505 6.1926 6.1926 6.2403 6.2403 6.2647 6.2647 6.4328 6.4328 6.4834 6.4834 7.7408 7.7408 7.8264 7.8264 8.2792 8.2792 8.3111 8.3111 8.3391 8.3391 8.5049 8.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2537-0.0000 ( 25462 PWs) bands (ev): -12.9212 -12.9212 -12.8382 -12.8382 -12.8238 -12.8238 -12.8127 -12.8127 -12.2985 -12.2985 -12.2895 -12.2895 -12.2741 -12.2741 -12.2580 -12.2580 -12.2403 -12.2403 -12.2297 -12.2297 -12.2208 -12.2208 -12.1944 -12.1944 -12.1823 -12.1823 -12.1633 -12.1633 -12.1275 -12.1275 -12.1148 -12.1148 -11.8259 -11.8259 -11.8246 -11.8246 -11.8222 -11.8222 -11.8192 -11.8192 -11.8099 -11.8099 -11.8079 -11.8079 -11.8017 -11.8017 -11.8003 -11.8003 -10.9718 -10.9718 -10.9713 -10.9713 -10.9703 -10.9703 -10.9701 -10.9701 -10.9626 -10.9626 -10.9625 -10.9625 -10.9595 -10.9595 -10.9590 -10.9590 -10.9542 -10.9542 -10.9535 -10.9535 -10.9499 -10.9499 -10.9488 -10.9488 -3.6164 -3.6164 -3.5716 -3.5716 -3.4606 -3.4606 -3.3790 -3.3790 -2.2947 -2.2947 -2.1077 -2.1077 -2.0407 -2.0407 -1.7916 -1.7916 -1.7320 -1.7320 -1.7279 -1.7279 -1.7234 -1.7234 -1.6653 -1.6653 -1.5673 -1.5673 -1.4842 -1.4842 -1.4500 -1.4500 -1.4033 -1.4033 -1.3932 -1.3932 -1.1931 -1.1931 -0.9569 -0.9569 -0.8800 -0.8800 -0.8661 -0.8661 -0.7542 -0.7542 -0.6758 -0.6758 -0.6453 -0.6453 -0.4556 -0.4556 -0.3683 -0.3683 -0.3136 -0.3136 -0.2881 -0.2881 -0.2502 -0.2502 -0.2298 -0.2298 -0.1932 -0.1932 -0.1607 -0.1607 -0.1481 -0.1481 -0.0719 -0.0719 0.0629 0.0629 0.1840 0.1840 0.2359 0.2359 0.2788 0.2788 0.2937 0.2937 0.3315 0.3315 0.3919 0.3919 0.4384 0.4384 0.4752 0.4752 0.5016 0.5016 0.5567 0.5567 0.5806 0.5806 0.6359 0.6359 0.6387 0.6387 0.6840 0.6840 0.8153 0.8153 0.8570 0.8570 1.0997 1.0997 5.5236 5.5236 5.5379 5.5379 5.6310 5.6310 5.7347 5.7347 5.8672 5.8672 5.9281 5.9281 6.1477 6.1477 6.2085 6.2085 6.3346 6.3346 6.4118 6.4118 6.5241 6.5241 6.6261 6.6261 7.6590 7.6590 7.9072 7.9072 8.0701 8.0701 8.2378 8.2378 8.5284 8.5285 8.6361 8.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2537 0.2149 ( 25434 PWs) bands (ev): -12.9025 -12.9025 -12.8585 -12.8585 -12.8273 -12.8273 -12.8114 -12.8114 -12.2957 -12.2957 -12.2912 -12.2912 -12.2703 -12.2703 -12.2630 -12.2630 -12.2286 -12.2286 -12.2254 -12.2254 -12.2228 -12.2228 -12.2026 -12.2026 -12.1768 -12.1768 -12.1662 -12.1662 -12.1271 -12.1271 -12.1198 -12.1198 -11.8250 -11.8250 -11.8242 -11.8242 -11.8208 -11.8208 -11.8190 -11.8190 -11.8083 -11.8083 -11.8071 -11.8071 -11.8039 -11.8039 -11.8028 -11.8028 -10.9719 -10.9719 -10.9717 -10.9717 -10.9700 -10.9700 -10.9699 -10.9699 -10.9607 -10.9607 -10.9606 -10.9606 -10.9590 -10.9590 -10.9585 -10.9585 -10.9543 -10.9543 -10.9536 -10.9536 -10.9521 -10.9521 -10.9512 -10.9512 -3.6073 -3.6073 -3.5797 -3.5797 -3.4545 -3.4545 -3.4094 -3.4094 -2.2075 -2.2075 -2.0614 -2.0614 -2.0016 -2.0016 -1.8470 -1.8470 -1.8054 -1.8054 -1.7941 -1.7941 -1.6627 -1.6627 -1.6346 -1.6346 -1.6048 -1.6048 -1.5611 -1.5611 -1.4352 -1.4352 -1.4061 -1.4061 -1.3622 -1.3622 -1.1707 -1.1707 -1.0261 -1.0261 -0.8661 -0.8661 -0.7998 -0.7998 -0.7156 -0.7156 -0.6768 -0.6768 -0.6529 -0.6529 -0.5299 -0.5299 -0.4330 -0.4330 -0.3785 -0.3785 -0.3164 -0.3164 -0.2356 -0.2356 -0.2161 -0.2161 -0.1926 -0.1926 -0.1707 -0.1707 -0.0584 -0.0584 -0.0061 -0.0061 0.0951 0.0951 0.1890 0.1890 0.2765 0.2765 0.2949 0.2949 0.3157 0.3157 0.3471 0.3471 0.3967 0.3967 0.4258 0.4258 0.4601 0.4601 0.5101 0.5101 0.5589 0.5589 0.5965 0.5965 0.6355 0.6355 0.6692 0.6692 0.6901 0.6901 0.7903 0.7903 0.8372 0.8372 0.9705 0.9705 5.5449 5.5449 5.5543 5.5543 5.7073 5.7073 5.7633 5.7633 5.9655 5.9655 6.0301 6.0301 6.1302 6.1302 6.2089 6.2089 6.2670 6.2670 6.3188 6.3188 6.3955 6.3955 6.5001 6.5001 7.7500 7.7500 7.9403 7.9403 8.0669 8.0669 8.2389 8.2389 8.4557 8.4557 8.4737 8.4738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 25347 PWs) bands (ev): -12.8913 -12.8913 -12.7952 -12.7952 -12.7937 -12.7937 -12.7821 -12.7821 -12.3604 -12.3604 -12.3568 -12.3568 -12.3529 -12.3529 -12.2997 -12.2997 -12.2149 -12.2149 -12.2038 -12.2038 -12.1882 -12.1882 -12.1854 -12.1854 -12.1716 -12.1716 -12.1546 -12.1546 -12.1356 -12.1356 -12.1249 -12.1249 -11.8266 -11.8266 -11.8252 -11.8252 -11.8222 -11.8222 -11.8190 -11.8190 -11.8098 -11.8098 -11.8085 -11.8085 -11.8057 -11.8057 -11.8037 -11.8037 -10.9715 -10.9715 -10.9714 -10.9714 -10.9706 -10.9706 -10.9695 -10.9695 -10.9625 -10.9625 -10.9622 -10.9622 -10.9593 -10.9593 -10.9588 -10.9588 -10.9541 -10.9541 -10.9534 -10.9534 -10.9518 -10.9518 -10.9509 -10.9509 -3.5047 -3.5047 -3.4251 -3.4251 -3.2773 -3.2773 -3.2264 -3.2264 -2.2399 -2.2399 -2.1157 -2.1157 -2.0098 -2.0098 -1.9426 -1.9426 -1.9122 -1.9122 -1.8667 -1.8667 -1.8223 -1.8223 -1.5786 -1.5786 -1.4612 -1.4612 -1.4449 -1.4449 -1.4055 -1.4055 -1.3156 -1.3156 -1.3012 -1.3012 -1.2841 -1.2841 -1.1156 -1.1156 -1.0739 -1.0739 -0.7027 -0.7027 -0.6867 -0.6867 -0.6563 -0.6563 -0.6056 -0.6056 -0.5372 -0.5372 -0.4570 -0.4570 -0.3552 -0.3552 -0.3212 -0.3212 -0.2796 -0.2796 -0.2227 -0.2227 -0.2083 -0.2083 -0.1806 -0.1806 -0.1009 -0.1009 -0.0059 -0.0059 0.0448 0.0448 0.0733 0.0733 0.1465 0.1465 0.2601 0.2601 0.2774 0.2774 0.2930 0.2930 0.3458 0.3458 0.3694 0.3694 0.3753 0.3753 0.4150 0.4150 0.4429 0.4429 0.4699 0.4699 0.4819 0.4819 0.4852 0.4852 0.7147 0.7147 0.9537 0.9537 0.9937 0.9937 1.1922 1.1922 5.4890 5.4890 5.6150 5.6150 5.8183 5.8183 5.8572 5.8572 5.9366 5.9366 6.1004 6.1004 6.1819 6.1819 6.2639 6.2639 6.3110 6.3110 6.4524 6.4524 6.4756 6.4756 6.5749 6.5749 7.9639 7.9639 8.0885 8.0885 8.4222 8.4222 8.4678 8.4678 8.5356 8.5356 8.7900 8.7907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2149 ( 25397 PWs) bands (ev): -12.8730 -12.8730 -12.8296 -12.8296 -12.7866 -12.7866 -12.7762 -12.7762 -12.3617 -12.3617 -12.3605 -12.3605 -12.3358 -12.3358 -12.3117 -12.3117 -12.2109 -12.2109 -12.2044 -12.2044 -12.1853 -12.1853 -12.1787 -12.1787 -12.1715 -12.1715 -12.1487 -12.1487 -12.1460 -12.1460 -12.1313 -12.1313 -11.8251 -11.8251 -11.8233 -11.8233 -11.8229 -11.8229 -11.8197 -11.8197 -11.8089 -11.8089 -11.8084 -11.8084 -11.8067 -11.8067 -11.8052 -11.8052 -10.9716 -10.9716 -10.9716 -10.9716 -10.9706 -10.9706 -10.9696 -10.9696 -10.9609 -10.9609 -10.9604 -10.9604 -10.9590 -10.9590 -10.9584 -10.9584 -10.9545 -10.9545 -10.9540 -10.9540 -10.9532 -10.9532 -10.9526 -10.9526 -3.4821 -3.4821 -3.4369 -3.4369 -3.2832 -3.2832 -3.2502 -3.2502 -2.2207 -2.2207 -2.1672 -2.1672 -1.9811 -1.9811 -1.9660 -1.9660 -1.8206 -1.8206 -1.8055 -1.8055 -1.7734 -1.7734 -1.6227 -1.6227 -1.5317 -1.5317 -1.4972 -1.4972 -1.3751 -1.3751 -1.3335 -1.3335 -1.3050 -1.3050 -1.2902 -1.2902 -1.1573 -1.1573 -1.0810 -1.0810 -0.7274 -0.7274 -0.6502 -0.6502 -0.6298 -0.6298 -0.5565 -0.5565 -0.4857 -0.4857 -0.4439 -0.4439 -0.3982 -0.3982 -0.3736 -0.3736 -0.3115 -0.3115 -0.2611 -0.2611 -0.2101 -0.2101 -0.1878 -0.1878 -0.0895 -0.0895 -0.0168 -0.0168 0.0636 0.0636 0.1044 0.1044 0.1840 0.1840 0.2731 0.2731 0.2907 0.2907 0.2977 0.2977 0.3357 0.3357 0.3602 0.3602 0.3806 0.3806 0.3915 0.3915 0.4359 0.4359 0.4657 0.4657 0.4933 0.4933 0.5127 0.5127 0.8152 0.8152 0.9482 0.9482 0.9572 0.9572 1.0891 1.0891 5.6002 5.6002 5.6864 5.6864 5.7910 5.7910 5.8827 5.8827 5.9626 5.9626 6.0724 6.0724 6.1296 6.1296 6.2403 6.2403 6.2851 6.2851 6.3624 6.3624 6.4852 6.4852 6.5527 6.5527 8.0732 8.0732 8.0960 8.0960 8.3970 8.3970 8.4401 8.4401 8.5472 8.5473 8.6841 8.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2537-0.0000 ( 25407 PWs) bands (ev): -12.8672 -12.8672 -12.8181 -12.8181 -12.7915 -12.7915 -12.7849 -12.7849 -12.3691 -12.3691 -12.3547 -12.3547 -12.3353 -12.3353 -12.3179 -12.3179 -12.2135 -12.2135 -12.2040 -12.2040 -12.1964 -12.1964 -12.1849 -12.1849 -12.1691 -12.1691 -12.1653 -12.1653 -12.1239 -12.1239 -12.1199 -12.1199 -11.8257 -11.8257 -11.8251 -11.8251 -11.8219 -11.8219 -11.8199 -11.8199 -11.8087 -11.8087 -11.8079 -11.8079 -11.8053 -11.8053 -11.8028 -11.8028 -10.9714 -10.9714 -10.9712 -10.9712 -10.9706 -10.9706 -10.9699 -10.9699 -10.9624 -10.9624 -10.9620 -10.9620 -10.9594 -10.9594 -10.9591 -10.9591 -10.9537 -10.9537 -10.9533 -10.9533 -10.9515 -10.9515 -10.9511 -10.9511 -3.4382 -3.4382 -3.4066 -3.4066 -3.3434 -3.3434 -3.2912 -3.2912 -2.2325 -2.2325 -2.1542 -2.1542 -1.9762 -1.9762 -1.8472 -1.8472 -1.8256 -1.8256 -1.7780 -1.7780 -1.7410 -1.7410 -1.5940 -1.5940 -1.5450 -1.5450 -1.4912 -1.4912 -1.4241 -1.4241 -1.3912 -1.3912 -1.3145 -1.3145 -1.2525 -1.2525 -1.1954 -1.1954 -1.1288 -1.1288 -0.7675 -0.7675 -0.7065 -0.7065 -0.6108 -0.6108 -0.5440 -0.5440 -0.4985 -0.4985 -0.4883 -0.4883 -0.3567 -0.3567 -0.3354 -0.3354 -0.3086 -0.3086 -0.2692 -0.2692 -0.1468 -0.1468 -0.1339 -0.1339 -0.1049 -0.1049 -0.0776 -0.0776 -0.0287 -0.0287 0.0319 0.0319 0.1613 0.1613 0.2301 0.2301 0.2675 0.2675 0.3174 0.3174 0.3541 0.3541 0.3721 0.3721 0.3875 0.3875 0.4173 0.4173 0.4341 0.4341 0.4540 0.4540 0.5642 0.5642 0.5854 0.5854 0.8161 0.8161 0.9171 0.9171 1.0163 1.0163 1.1199 1.1199 5.3907 5.3907 5.4920 5.4920 5.8044 5.8044 5.8469 5.8469 6.0205 6.0205 6.1078 6.1078 6.2287 6.2287 6.2829 6.2829 6.3536 6.3536 6.4122 6.4122 6.5436 6.5436 6.6050 6.6050 8.0158 8.0158 8.2062 8.2062 8.2215 8.2215 8.4396 8.4396 8.6423 8.6423 8.7455 8.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2537 0.2149 ( 25417 PWs) bands (ev): -12.8516 -12.8516 -12.8164 -12.8164 -12.8077 -12.8077 -12.7892 -12.7892 -12.3622 -12.3622 -12.3526 -12.3526 -12.3368 -12.3368 -12.3260 -12.3260 -12.2099 -12.2099 -12.2059 -12.2059 -12.1903 -12.1903 -12.1862 -12.1862 -12.1627 -12.1627 -12.1563 -12.1563 -12.1336 -12.1336 -12.1287 -12.1287 -11.8243 -11.8243 -11.8234 -11.8234 -11.8217 -11.8217 -11.8202 -11.8202 -11.8083 -11.8083 -11.8077 -11.8077 -11.8062 -11.8062 -11.8048 -11.8048 -10.9714 -10.9714 -10.9713 -10.9713 -10.9705 -10.9705 -10.9699 -10.9699 -10.9607 -10.9607 -10.9603 -10.9603 -10.9589 -10.9589 -10.9586 -10.9586 -10.9542 -10.9542 -10.9538 -10.9538 -10.9531 -10.9531 -10.9527 -10.9527 -3.4316 -3.4316 -3.4118 -3.4118 -3.3389 -3.3389 -3.3115 -3.3115 -2.1756 -2.1756 -2.0874 -2.0874 -2.0213 -2.0213 -1.9363 -1.9363 -1.8091 -1.8091 -1.7385 -1.7385 -1.7033 -1.7033 -1.6503 -1.6503 -1.5574 -1.5574 -1.5121 -1.5121 -1.4642 -1.4642 -1.3972 -1.3972 -1.3281 -1.3281 -1.2418 -1.2418 -1.1721 -1.1721 -1.1370 -1.1370 -0.7257 -0.7257 -0.6932 -0.6932 -0.6115 -0.6115 -0.5696 -0.5696 -0.4502 -0.4502 -0.4119 -0.4119 -0.3666 -0.3666 -0.3499 -0.3499 -0.3152 -0.3152 -0.2890 -0.2890 -0.2001 -0.2001 -0.1534 -0.1534 -0.0687 -0.0687 -0.0383 -0.0383 0.0046 0.0046 0.0333 0.0333 0.1490 0.1490 0.1970 0.1970 0.2795 0.2795 0.3104 0.3104 0.3344 0.3344 0.3531 0.3531 0.3830 0.3830 0.4003 0.4003 0.4574 0.4574 0.4930 0.4930 0.5306 0.5306 0.5582 0.5582 0.8844 0.8844 0.9449 0.9449 0.9813 0.9813 1.0530 1.0530 5.5346 5.5346 5.6284 5.6284 5.7545 5.7545 5.8353 5.8353 6.0178 6.0178 6.0784 6.0784 6.1552 6.1552 6.2219 6.2219 6.3458 6.3458 6.4233 6.4233 6.4873 6.4873 6.5565 6.5565 8.0627 8.0627 8.1854 8.1854 8.2228 8.2229 8.3413 8.3413 8.6333 8.6333 8.6931 8.6931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3673 ev ! total energy = -1136.86699556 Ry Harris-Foulkes estimate = -1136.86699556 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.45231313 Ry hartree contribution = 264.16194798 Ry xc contribution = -368.46485754 Ry ewald contribution = -669.11177288 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlInCl4.save init_run : 11.25s CPU 8.20s WALL ( 1 calls) electrons : 322.21s CPU 250.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.33s CPU 6.39s WALL ( 1 calls) potinit : 0.33s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 244.70s CPU 208.62s WALL ( 10 calls) sum_band : 65.92s CPU 34.89s WALL ( 10 calls) v_of_rho : 0.29s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.27s CPU 0.14s WALL ( 10 calls) newd : 11.60s CPU 6.82s WALL ( 10 calls) mix_rho : 0.49s CPU 0.28s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.89s CPU 1.00s WALL ( 168 calls) cegterg : 217.80s CPU 194.78s WALL ( 80 calls) Called by sum_band: sum_band:bec : 8.24s CPU 4.16s WALL ( 80 calls) addusdens : 7.18s CPU 4.41s WALL ( 10 calls) Called by *egterg: h_psi : 125.44s CPU 101.58s WALL ( 395 calls) s_psi : 24.58s CPU 24.51s WALL ( 395 calls) g_psi : 0.31s CPU 0.36s WALL ( 307 calls) cdiaghg : 38.57s CPU 39.22s WALL ( 379 calls) cegterg:over : 12.52s CPU 12.53s WALL ( 307 calls) cegterg:upda : 10.06s CPU 10.27s WALL ( 307 calls) cegterg:last : 3.92s CPU 3.94s WALL ( 80 calls) cdiaghg:chol : 2.54s CPU 2.69s WALL ( 379 calls) cdiaghg:inve : 2.03s CPU 2.00s WALL ( 379 calls) cdiaghg:para : 3.71s CPU 3.79s WALL ( 758 calls) Called by h_psi: h_psi:vloc : 82.44s CPU 58.71s WALL ( 395 calls) h_psi:vnl : 41.90s CPU 42.02s WALL ( 395 calls) add_vuspsi : 21.31s CPU 21.45s WALL ( 395 calls) General routines calbec : 41.29s CPU 31.15s WALL ( 475 calls) fft : 1.76s CPU 0.92s WALL ( 304 calls) ffts : 0.18s CPU 0.08s WALL ( 80 calls) fftw : 103.26s CPU 67.90s WALL ( 220940 calls) interpolate : 0.34s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 31.62s CPU 24.90s WALL ( 221324 calls) PWSCF : 5m42.21s CPU 4m30.39s WALL This run was terminated on: 20:25: 3 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=