Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:37 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 144 109 29 9402 6158 852 Max 145 110 30 9407 6198 857 Sum 5211 3941 1051 338577 222369 30703 bravais-lattice index = 14 lattice parameter (alat) = 22.3403 a.u. unit-cell volume = 6270.3435 (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 = 41.0000 Ry charge density cutoff = 217.0000 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)= 22.340341 celldm(2)= 0.603536 celldm(3)= 0.937489 celldm(4)= 0.110081 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 0.603536 0.000000 ) a(3) = ( 0.000000 0.103200 0.931792 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.656903 -0.183509 ) b(3) = ( 0.000000 0.000000 1.073201 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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 In 13.00 114.81800 In( 1.00) I 7.00 126.90450 I( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.3577337), wk = 0.0740741 k( 3) = ( 0.0000000 0.5523009 -0.0611697), wk = 0.0740741 k( 4) = ( 0.0000000 0.5523009 0.2965639), wk = 0.0740741 k( 5) = ( 0.0000000 0.5523009 -0.4189034), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3577337), wk = 0.1481481 k( 8) = ( 0.3333333 0.5523009 -0.0611697), wk = 0.1481481 k( 9) = ( 0.3333333 0.5523009 0.2965639), wk = 0.1481481 k( 10) = ( 0.3333333 0.5523009 -0.4189034), wk = 0.1481481 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 338577 G-vectors FFT dimensions: ( 108, 64, 100) Smooth grid: 222369 G-vectors FFT dimensions: ( 96, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.00 Mb ( 1546, 212) NL pseudopotentials 9.62 Mb ( 773, 816) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9406) G-vector shells 0.07 Mb ( 9252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.00 Mb ( 1546, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 175.97795, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 15.8 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 7.4 total cpu time spent up to now is 90.1 secs total energy = -1115.93967880 Ry Harris-Foulkes estimate = -1116.06622947 Ry estimated scf accuracy < 0.26614940 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.3 total cpu time spent up to now is 127.2 secs total energy = -1115.98410924 Ry Harris-Foulkes estimate = -1116.02083051 Ry estimated scf accuracy < 0.06334929 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 4.2 total cpu time spent up to now is 166.0 secs total energy = -1115.99975731 Ry Harris-Foulkes estimate = -1116.00675651 Ry estimated scf accuracy < 0.01453772 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-06, avg # of iterations = 6.3 total cpu time spent up to now is 206.0 secs total energy = -1116.00289761 Ry Harris-Foulkes estimate = -1116.00461502 Ry estimated scf accuracy < 0.00388160 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 6.6 total cpu time spent up to now is 246.0 secs total energy = -1116.00370397 Ry Harris-Foulkes estimate = -1116.00396838 Ry estimated scf accuracy < 0.00058273 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 4.6 total cpu time spent up to now is 280.2 secs total energy = -1116.00383189 Ry Harris-Foulkes estimate = -1116.00385735 Ry estimated scf accuracy < 0.00005585 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 310.1 secs total energy = -1116.00384527 Ry Harris-Foulkes estimate = -1116.00384558 Ry estimated scf accuracy < 0.00000159 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 344.7 secs total energy = -1116.00384589 Ry Harris-Foulkes estimate = -1116.00384599 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 377.1 secs total energy = -1116.00384596 Ry Harris-Foulkes estimate = -1116.00384598 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 407.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27807 PWs) bands (ev): -10.5939 -10.5939 -10.5933 -10.5933 -10.5924 -10.5924 -10.5919 -10.5919 -10.5824 -10.5824 -10.5823 -10.5823 -10.5810 -10.5810 -10.5809 -10.5809 -9.7520 -9.7520 -9.7479 -9.7479 -9.7445 -9.7445 -9.7410 -9.7410 -9.7403 -9.7403 -9.7392 -9.7392 -9.7372 -9.7372 -9.7360 -9.7360 -9.7264 -9.7264 -9.7260 -9.7260 -9.7249 -9.7249 -9.7233 -9.7233 -9.4582 -9.4582 -9.3022 -9.3022 -9.1479 -9.1479 -9.0219 -9.0219 -8.7454 -8.7454 -8.6956 -8.6956 -8.6530 -8.6530 -8.6092 -8.6092 -8.5606 -8.5606 -8.5210 -8.5210 -8.4910 -8.4910 -8.4840 -8.4840 -8.4514 -8.4514 -8.4372 -8.4372 -8.3563 -8.3563 -8.3546 -8.3546 -2.2282 -2.2282 -1.9601 -1.9601 -1.8615 -1.8615 -1.8054 -1.8054 -1.0782 -1.0782 -0.9943 -0.9943 -0.7880 -0.7880 -0.6540 -0.6540 -0.2647 -0.2647 -0.2524 -0.2524 -0.2020 -0.2020 -0.1962 -0.1962 -0.0708 -0.0708 0.0352 0.0352 0.1336 0.1336 0.1510 0.1510 0.2785 0.2785 0.2942 0.2942 0.4196 0.4196 0.5436 0.5436 0.6426 0.6426 0.9123 0.9123 1.0195 1.0195 1.0312 1.0312 1.2389 1.2389 1.2572 1.2572 1.3844 1.3844 1.4049 1.4049 1.4534 1.4534 1.5115 1.5115 1.6301 1.6301 1.6754 1.6754 1.7320 1.7320 1.7775 1.7775 1.8927 1.8927 1.9206 1.9206 2.0007 2.0007 2.0643 2.0643 2.1790 2.1790 2.2309 2.2309 2.3039 2.3039 2.3295 2.3295 2.4058 2.4058 2.5457 2.5457 2.5474 2.5474 2.6189 2.6189 2.6517 2.6517 2.7982 2.7982 2.9169 2.9169 2.9938 2.9938 3.2691 3.2691 3.3496 3.3496 6.1758 6.1758 6.4240 6.4240 6.4704 6.4704 6.6358 6.6358 6.7638 6.7638 6.8894 6.8894 7.0214 7.0214 7.0652 7.0652 7.1623 7.1623 7.2165 7.2165 7.2248 7.2248 7.2809 7.2809 7.5407 7.5407 7.6327 7.6327 7.6926 7.6926 7.7494 7.7494 8.1578 8.1578 8.2608 8.2608 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 0.3577 ( 27818 PWs) bands (ev): -10.5938 -10.5938 -10.5934 -10.5934 -10.5923 -10.5923 -10.5920 -10.5920 -10.5825 -10.5825 -10.5821 -10.5821 -10.5811 -10.5811 -10.5808 -10.5808 -9.7520 -9.7520 -9.7478 -9.7478 -9.7438 -9.7438 -9.7417 -9.7417 -9.7400 -9.7400 -9.7393 -9.7393 -9.7372 -9.7372 -9.7362 -9.7362 -9.7267 -9.7267 -9.7261 -9.7261 -9.7247 -9.7247 -9.7238 -9.7238 -9.4054 -9.4054 -9.2810 -9.2810 -9.2176 -9.2176 -9.1042 -9.1042 -8.6881 -8.6881 -8.6662 -8.6662 -8.6197 -8.6197 -8.5923 -8.5923 -8.5501 -8.5501 -8.5474 -8.5474 -8.5415 -8.5415 -8.4820 -8.4820 -8.4682 -8.4682 -8.4386 -8.4386 -8.3509 -8.3509 -8.3307 -8.3307 -2.1788 -2.1788 -2.0250 -2.0250 -1.9077 -1.9077 -1.8093 -1.8093 -1.0488 -1.0488 -0.9666 -0.9666 -0.8698 -0.8698 -0.7569 -0.7569 -0.3421 -0.3421 -0.3152 -0.3152 -0.1787 -0.1787 -0.1473 -0.1473 -0.0761 -0.0761 0.0148 0.0148 0.1290 0.1290 0.1695 0.1695 0.3644 0.3644 0.4669 0.4669 0.4990 0.4990 0.6200 0.6200 0.7414 0.7414 0.9131 0.9131 1.0167 1.0167 1.0274 1.0274 1.1459 1.1459 1.2809 1.2809 1.3635 1.3635 1.4636 1.4636 1.5116 1.5116 1.5614 1.5614 1.6212 1.6212 1.6519 1.6519 1.7175 1.7175 1.7867 1.7867 1.8817 1.8817 1.9330 1.9330 2.0480 2.0480 2.0834 2.0834 2.1962 2.1962 2.2622 2.2622 2.3392 2.3392 2.4241 2.4241 2.4523 2.4523 2.5301 2.5301 2.5731 2.5731 2.5833 2.5833 2.6737 2.6737 2.7028 2.7028 2.7595 2.7595 2.9112 2.9112 2.9931 2.9931 3.1714 3.1714 6.1465 6.1465 6.4765 6.4765 6.5708 6.5708 6.6004 6.6004 6.7128 6.7128 6.8636 6.8636 6.9830 6.9830 7.0231 7.0231 7.0822 7.0822 7.1367 7.1367 7.2853 7.2853 7.4053 7.4053 7.5206 7.5206 7.5919 7.5919 7.7749 7.7749 7.8728 7.8728 8.0563 8.0563 8.2072 8.2072 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 0.5523-0.0612 ( 27829 PWs) bands (ev): -10.5936 -10.5936 -10.5931 -10.5931 -10.5921 -10.5921 -10.5915 -10.5915 -10.5824 -10.5824 -10.5821 -10.5821 -10.5809 -10.5809 -10.5806 -10.5806 -9.7523 -9.7523 -9.7476 -9.7476 -9.7443 -9.7443 -9.7403 -9.7403 -9.7391 -9.7391 -9.7384 -9.7384 -9.7369 -9.7369 -9.7362 -9.7362 -9.7262 -9.7262 -9.7252 -9.7252 -9.7245 -9.7245 -9.7228 -9.7228 -9.3648 -9.3648 -9.2489 -9.2489 -9.1402 -9.1402 -9.0458 -9.0458 -8.7329 -8.7329 -8.7203 -8.7203 -8.6500 -8.6500 -8.6026 -8.6026 -8.5692 -8.5692 -8.5285 -8.5285 -8.5180 -8.5180 -8.4964 -8.4964 -8.4933 -8.4933 -8.4765 -8.4765 -8.4042 -8.4042 -8.3697 -8.3697 -2.0886 -2.0886 -2.0096 -2.0096 -1.8642 -1.8642 -1.8032 -1.8032 -1.1834 -1.1834 -1.0593 -1.0593 -0.8040 -0.8040 -0.7536 -0.7536 -0.4493 -0.4493 -0.3290 -0.3290 -0.2447 -0.2447 -0.1655 -0.1655 -0.0873 -0.0873 0.0892 0.0892 0.2440 0.2440 0.2739 0.2739 0.3524 0.3524 0.4756 0.4756 0.6183 0.6183 0.6585 0.6585 0.6937 0.6937 0.8826 0.8826 1.0566 1.0566 1.0862 1.0862 1.1436 1.1436 1.2115 1.2115 1.2979 1.2979 1.4088 1.4088 1.4347 1.4347 1.5622 1.5622 1.6269 1.6269 1.7148 1.7148 1.7856 1.7856 1.8365 1.8365 1.9081 1.9081 1.9278 1.9278 2.0516 2.0516 2.1043 2.1043 2.1345 2.1345 2.2314 2.2314 2.2698 2.2698 2.3700 2.3700 2.4647 2.4647 2.5309 2.5309 2.5731 2.5731 2.6721 2.6721 2.7228 2.7228 2.8278 2.8278 2.9657 2.9657 3.1321 3.1321 3.2667 3.2667 3.4092 3.4092 6.1155 6.1155 6.1505 6.1505 6.4134 6.4134 6.4734 6.4734 6.6882 6.6882 6.8193 6.8193 6.9366 6.9366 6.9706 6.9706 7.0567 7.0567 7.1538 7.1538 7.2029 7.2029 7.2882 7.2882 7.3627 7.3627 7.4150 7.4150 7.5317 7.5317 7.8070 7.8070 7.8576 7.8576 7.9387 7.9387 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 0.5523 0.2966 ( 27764 PWs) bands (ev): -10.5937 -10.5937 -10.5930 -10.5930 -10.5919 -10.5919 -10.5917 -10.5917 -10.5825 -10.5825 -10.5819 -10.5819 -10.5809 -10.5809 -10.5807 -10.5807 -9.7526 -9.7526 -9.7471 -9.7471 -9.7429 -9.7429 -9.7411 -9.7411 -9.7393 -9.7393 -9.7385 -9.7385 -9.7368 -9.7368 -9.7364 -9.7364 -9.7263 -9.7263 -9.7253 -9.7253 -9.7247 -9.7247 -9.7233 -9.7233 -9.3390 -9.3390 -9.2063 -9.2063 -9.1877 -9.1877 -9.0753 -9.0753 -8.7475 -8.7475 -8.6959 -8.6959 -8.6578 -8.6578 -8.6414 -8.6414 -8.5856 -8.5856 -8.5419 -8.5419 -8.5243 -8.5243 -8.5087 -8.5087 -8.4962 -8.4962 -8.4572 -8.4572 -8.3576 -8.3576 -8.3319 -8.3319 -2.0972 -2.0972 -2.0075 -2.0075 -1.9420 -1.9420 -1.8073 -1.8073 -1.2508 -1.2508 -0.9546 -0.9546 -0.8375 -0.8375 -0.7443 -0.7443 -0.3848 -0.3848 -0.3519 -0.3519 -0.2661 -0.2661 -0.1842 -0.1842 -0.0980 -0.0980 0.0365 0.0365 0.2009 0.2009 0.2782 0.2782 0.3869 0.3869 0.4775 0.4775 0.5136 0.5136 0.7743 0.7743 0.8298 0.8298 0.9122 0.9122 1.0147 1.0147 1.1231 1.1231 1.1644 1.1644 1.2779 1.2779 1.3759 1.3759 1.4649 1.4649 1.5232 1.5232 1.5692 1.5692 1.6505 1.6505 1.7263 1.7263 1.7777 1.7777 1.8575 1.8575 1.9089 1.9089 2.0015 2.0015 2.0718 2.0718 2.0992 2.0992 2.1269 2.1269 2.1816 2.1816 2.3109 2.3109 2.3557 2.3557 2.4407 2.4407 2.5221 2.5221 2.6384 2.6384 2.6844 2.6844 2.7261 2.7261 2.7689 2.7689 2.8403 2.8403 2.9418 2.9418 3.0175 3.0175 3.3099 3.3099 6.0709 6.0709 6.1704 6.1704 6.5011 6.5011 6.5623 6.5623 6.5838 6.5838 6.7029 6.7029 6.7570 6.7570 6.8760 6.8760 7.0159 7.0159 7.1893 7.1893 7.2765 7.2765 7.3412 7.3412 7.4243 7.4243 7.5758 7.5758 7.6873 7.6873 7.7866 7.7866 7.9447 7.9447 8.1135 8.1140 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 0.5523-0.4189 ( 27752 PWs) bands (ev): -10.5936 -10.5936 -10.5932 -10.5932 -10.5920 -10.5920 -10.5916 -10.5916 -10.5825 -10.5825 -10.5820 -10.5820 -10.5809 -10.5809 -10.5807 -10.5807 -9.7525 -9.7525 -9.7474 -9.7474 -9.7433 -9.7433 -9.7407 -9.7407 -9.7396 -9.7396 -9.7383 -9.7383 -9.7372 -9.7372 -9.7362 -9.7362 -9.7262 -9.7262 -9.7255 -9.7255 -9.7244 -9.7244 -9.7233 -9.7233 -9.3146 -9.3146 -9.2487 -9.2487 -9.1521 -9.1521 -9.1043 -9.1043 -8.7587 -8.7587 -8.6914 -8.6914 -8.6627 -8.6627 -8.6387 -8.6387 -8.5538 -8.5538 -8.5398 -8.5398 -8.5262 -8.5262 -8.4959 -8.4959 -8.4863 -8.4863 -8.4608 -8.4608 -8.3622 -8.3622 -8.3576 -8.3576 -2.1460 -2.1460 -2.0168 -2.0168 -1.9060 -1.9060 -1.7800 -1.7800 -1.2228 -1.2228 -0.9689 -0.9689 -0.8233 -0.8233 -0.7530 -0.7530 -0.4528 -0.4528 -0.3677 -0.3677 -0.3102 -0.3102 -0.1736 -0.1736 -0.0198 -0.0198 0.0396 0.0396 0.1559 0.1559 0.3255 0.3255 0.4813 0.4813 0.5516 0.5516 0.6192 0.6192 0.7069 0.7069 0.8082 0.8082 0.8366 0.8366 0.9755 0.9755 1.0623 1.0623 1.0912 1.0912 1.2934 1.2934 1.3482 1.3482 1.4046 1.4046 1.5220 1.5220 1.6036 1.6036 1.6352 1.6352 1.7214 1.7214 1.7875 1.7875 1.8662 1.8662 1.9217 1.9217 1.9649 1.9649 2.0573 2.0573 2.1204 2.1204 2.1597 2.1597 2.2359 2.2359 2.3654 2.3654 2.3869 2.3869 2.4986 2.4986 2.5466 2.5466 2.5568 2.5568 2.6415 2.6415 2.7392 2.7392 2.7949 2.7949 2.8356 2.8356 2.9094 2.9094 3.0343 3.0343 3.3098 3.3098 6.0764 6.0764 6.2431 6.2431 6.4338 6.4338 6.4673 6.4673 6.5764 6.5764 6.7264 6.7264 6.8102 6.8102 6.9193 6.9193 6.9946 6.9946 7.1056 7.1056 7.2485 7.2485 7.3167 7.3167 7.4589 7.4589 7.5672 7.5672 7.6218 7.6218 7.7967 7.7967 7.8324 7.8324 8.0433 8.0433 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 ( 27818 PWs) bands (ev): -10.5943 -10.5943 -10.5938 -10.5938 -10.5920 -10.5920 -10.5915 -10.5915 -10.5822 -10.5822 -10.5820 -10.5820 -10.5811 -10.5811 -10.5809 -10.5809 -9.7521 -9.7521 -9.7495 -9.7495 -9.7423 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2.2685 2.3275 2.3275 2.3890 2.3890 2.4347 2.4347 2.5659 2.5659 2.6125 2.6125 2.7417 2.7417 2.7961 2.7961 2.8819 2.8819 2.9524 2.9524 3.2816 3.2816 3.3152 3.3152 6.3317 6.3317 6.5330 6.5330 6.6247 6.6247 6.6583 6.6583 6.7237 6.7237 6.8323 6.8323 6.9763 6.9763 7.0277 7.0277 7.1797 7.1797 7.2475 7.2475 7.3072 7.3072 7.3901 7.3901 7.4134 7.4134 7.4945 7.4945 7.6199 7.6199 7.6885 7.6885 8.1059 8.1059 8.1247 8.1247 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 0.3577 ( 27787 PWs) bands (ev): -10.5943 -10.5943 -10.5938 -10.5938 -10.5920 -10.5920 -10.5915 -10.5915 -10.5822 -10.5822 -10.5819 -10.5819 -10.5811 -10.5811 -10.5809 -10.5809 -9.7523 -9.7523 -9.7491 -9.7491 -9.7430 -9.7430 -9.7415 -9.7415 -9.7393 -9.7393 -9.7388 -9.7388 -9.7383 -9.7383 -9.7348 -9.7348 -9.7286 -9.7286 -9.7270 -9.7270 -9.7238 -9.7238 -9.7233 -9.7233 -9.3728 -9.3728 -9.3032 -9.3032 -9.2109 -9.2109 -9.1475 -9.1475 -8.6589 -8.6589 -8.6530 -8.6530 -8.6155 -8.6155 -8.5996 -8.5996 -8.5401 -8.5401 -8.5320 -8.5320 -8.5226 -8.5226 -8.5022 -8.5022 -8.4788 -8.4788 -8.4675 -8.4675 -8.3441 -8.3441 -8.3338 -8.3338 -2.1267 -2.1267 -2.0125 -2.0125 -1.9654 -1.9654 -1.8795 -1.8795 -1.0179 -1.0179 -0.9407 -0.9407 -0.8445 -0.8445 -0.7702 -0.7702 -0.3791 -0.3791 -0.3177 -0.3177 -0.2677 -0.2677 -0.2023 -0.2023 -0.0484 -0.0484 0.0925 0.0925 0.1600 0.1600 0.2351 0.2351 0.3848 0.3848 0.4697 0.4697 0.5177 0.5177 0.6508 0.6508 0.8328 0.8328 0.9203 0.9203 1.0052 1.0052 1.1323 1.1323 1.1982 1.1982 1.2302 1.2302 1.3129 1.3129 1.3877 1.3877 1.4505 1.4505 1.5092 1.5092 1.5788 1.5788 1.6221 1.6221 1.7166 1.7166 1.7791 1.7791 1.8982 1.8982 1.9849 1.9849 2.0437 2.0437 2.1001 2.1001 2.1919 2.1919 2.2692 2.2692 2.3133 2.3133 2.3983 2.3983 2.4341 2.4341 2.4990 2.4990 2.5322 2.5322 2.5990 2.5990 2.6487 2.6487 2.7058 2.7058 2.7853 2.7853 2.9151 2.9151 3.0129 3.0129 3.1176 3.1176 6.3197 6.3197 6.5101 6.5101 6.6059 6.6059 6.6820 6.6820 6.7919 6.7919 6.8968 6.8968 6.9466 6.9466 7.0250 7.0250 7.1277 7.1277 7.2332 7.2332 7.2673 7.2673 7.3120 7.3120 7.4159 7.4159 7.4592 7.4592 7.5470 7.5470 7.8228 7.8228 8.0948 8.0948 8.1616 8.1616 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 0.5523-0.0612 ( 27793 PWs) bands (ev): -10.5942 -10.5942 -10.5936 -10.5936 -10.5918 -10.5918 -10.5911 -10.5911 -10.5822 -10.5822 -10.5819 -10.5819 -10.5809 -10.5809 -10.5807 -10.5807 -9.7525 -9.7525 -9.7494 -9.7494 -9.7423 -9.7423 -9.7406 -9.7406 -9.7391 -9.7391 -9.7380 -9.7380 -9.7372 -9.7372 -9.7347 -9.7347 -9.7281 -9.7281 -9.7263 -9.7263 -9.7234 -9.7234 -9.7226 -9.7226 -9.3373 -9.3373 -9.2783 -9.2783 -9.1227 -9.1227 -9.0738 -9.0738 -8.7232 -8.7232 -8.7186 -8.7186 -8.6426 -8.6426 -8.6234 -8.6234 -8.5577 -8.5577 -8.5394 -8.5394 -8.5128 -8.5128 -8.4988 -8.4988 -8.4832 -8.4832 -8.4738 -8.4738 -8.3965 -8.3965 -8.3774 -8.3774 -2.0622 -2.0622 -2.0194 -2.0194 -1.8849 -1.8849 -1.8596 -1.8596 -1.0852 -1.0852 -1.0029 -1.0029 -0.8854 -0.8854 -0.8403 -0.8403 -0.4326 -0.4326 -0.3372 -0.3372 -0.2212 -0.2212 -0.1137 -0.1137 -0.0251 -0.0251 0.0779 0.0779 0.1520 0.1520 0.3184 0.3184 0.3608 0.3608 0.4585 0.4585 0.5885 0.5885 0.6314 0.6314 0.7267 0.7267 0.8304 0.8304 1.0260 1.0260 1.0985 1.0985 1.2203 1.2203 1.2593 1.2593 1.3348 1.3348 1.4395 1.4395 1.4792 1.4792 1.5877 1.5877 1.6777 1.6777 1.7371 1.7371 1.7817 1.7817 1.8229 1.8229 1.8703 1.8703 1.9744 1.9744 2.0255 2.0255 2.1183 2.1183 2.1643 2.1643 2.2123 2.2123 2.2693 2.2693 2.3488 2.3488 2.4321 2.4321 2.4602 2.4602 2.5348 2.5348 2.5935 2.5935 2.7528 2.7528 2.8062 2.8062 2.9582 2.9582 3.0624 3.0624 3.2788 3.2788 3.3265 3.3265 6.2444 6.2444 6.2815 6.2815 6.4407 6.4407 6.5615 6.5615 6.6536 6.6536 6.7140 6.7140 6.8068 6.8068 6.9130 6.9130 7.0918 7.0918 7.1439 7.1439 7.2679 7.2679 7.3193 7.3193 7.3936 7.3936 7.5369 7.5369 7.6216 7.6216 7.7540 7.7540 7.8526 7.8526 7.8837 7.8837 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 0.5523 0.2966 ( 27784 PWs) bands (ev): -10.5942 -10.5942 -10.5936 -10.5936 -10.5918 -10.5918 -10.5912 -10.5912 -10.5822 -10.5822 -10.5818 -10.5818 -10.5809 -10.5809 -10.5808 -10.5808 -9.7526 -9.7526 -9.7490 -9.7490 -9.7422 -9.7422 -9.7408 -9.7408 -9.7391 -9.7391 -9.7379 -9.7379 -9.7373 -9.7373 -9.7346 -9.7346 -9.7284 -9.7284 -9.7264 -9.7264 -9.7237 -9.7237 -9.7227 -9.7227 -9.3098 -9.3098 -9.2441 -9.2441 -9.1620 -9.1620 -9.1060 -9.1060 -8.7274 -8.7274 -8.6972 -8.6972 -8.6761 -8.6761 -8.6439 -8.6439 -8.5777 -8.5777 -8.5448 -8.5448 -8.5151 -8.5151 -8.5036 -8.5036 -8.4854 -8.4854 -8.4705 -8.4705 -8.3509 -8.3509 -8.3380 -8.3380 -2.0710 -2.0710 -1.9969 -1.9969 -1.9711 -1.9711 -1.8759 -1.8759 -1.1511 -1.1511 -0.9534 -0.9534 -0.8499 -0.8499 -0.8336 -0.8336 -0.4150 -0.4150 -0.3872 -0.3872 -0.2305 -0.2305 -0.1336 -0.1336 -0.0932 -0.0932 0.0856 0.0856 0.1570 0.1570 0.3192 0.3192 0.4219 0.4219 0.5048 0.5048 0.5756 0.5756 0.7071 0.7071 0.8156 0.8156 0.9062 0.9062 1.0241 1.0241 1.1301 1.1301 1.2037 1.2037 1.3003 1.3003 1.3688 1.3688 1.4421 1.4421 1.5048 1.5048 1.5489 1.5489 1.6712 1.6712 1.7664 1.7664 1.7962 1.7962 1.8452 1.8452 1.9109 1.9109 1.9690 1.9690 2.0358 2.0358 2.1246 2.1246 2.1640 2.1640 2.2220 2.2220 2.2892 2.2892 2.3456 2.3456 2.4470 2.4470 2.4977 2.4977 2.5692 2.5692 2.6187 2.6187 2.7313 2.7313 2.7844 2.7844 2.8423 2.8423 2.9080 2.9080 3.0507 3.0507 3.1901 3.1901 6.2008 6.2008 6.2645 6.2645 6.4041 6.4041 6.5445 6.5445 6.6180 6.6180 6.7489 6.7489 6.8203 6.8203 6.9131 6.9131 7.0169 7.0169 7.1829 7.1829 7.2925 7.2925 7.3806 7.3806 7.4380 7.4380 7.5216 7.5216 7.6302 7.6302 7.7007 7.7007 7.9023 7.9023 8.0147 8.0147 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 0.5523-0.4189 ( 27827 PWs) bands (ev): -10.5942 -10.5942 -10.5936 -10.5936 -10.5918 -10.5918 -10.5912 -10.5912 -10.5822 -10.5822 -10.5818 -10.5818 -10.5809 -10.5809 -10.5808 -10.5808 -9.7526 -9.7526 -9.7491 -9.7491 -9.7425 -9.7425 -9.7409 -9.7409 -9.7391 -9.7391 -9.7379 -9.7379 -9.7372 -9.7372 -9.7346 -9.7346 -9.7283 -9.7283 -9.7264 -9.7264 -9.7235 -9.7235 -9.7228 -9.7228 -9.2880 -9.2880 -9.2463 -9.2463 -9.1661 -9.1661 -9.1333 -9.1333 -8.7442 -8.7442 -8.7107 -8.7107 -8.6600 -8.6600 -8.6400 -8.6400 -8.5347 -8.5347 -8.5264 -8.5264 -8.5106 -8.5106 -8.5046 -8.5046 -8.4977 -8.4977 -8.4690 -8.4690 -8.3615 -8.3615 -8.3594 -8.3594 -2.1196 -2.1196 -2.0531 -2.0531 -1.9023 -1.9023 -1.8366 -1.8366 -1.1314 -1.1314 -0.9596 -0.9596 -0.8392 -0.8392 -0.7938 -0.7938 -0.4519 -0.4519 -0.3999 -0.3999 -0.2585 -0.2585 -0.1606 -0.1606 -0.0883 -0.0883 0.0499 0.0499 0.1731 0.1731 0.3283 0.3283 0.4141 0.4141 0.5510 0.5510 0.6249 0.6249 0.7177 0.7177 0.8243 0.8243 0.9584 0.9584 0.9981 0.9981 1.0716 1.0716 1.1696 1.1696 1.2702 1.2702 1.3395 1.3395 1.4362 1.4362 1.4936 1.4936 1.5846 1.5846 1.6700 1.6700 1.7145 1.7145 1.7986 1.7986 1.8709 1.8709 1.9347 1.9347 1.9841 1.9841 2.0492 2.0492 2.0966 2.0966 2.1660 2.1660 2.2576 2.2576 2.3292 2.3292 2.3756 2.3756 2.4332 2.4332 2.4911 2.4911 2.5524 2.5524 2.6303 2.6303 2.6948 2.6948 2.7617 2.7617 2.8568 2.8568 2.9122 2.9122 3.0686 3.0686 3.1796 3.1796 6.2424 6.2424 6.3293 6.3293 6.3769 6.3769 6.5052 6.5052 6.6577 6.6577 6.7135 6.7135 6.7891 6.7891 6.9223 6.9223 7.0213 7.0213 7.1633 7.1633 7.2881 7.2881 7.3318 7.3318 7.4666 7.4666 7.5022 7.5022 7.5873 7.5873 7.6847 7.6847 7.8486 7.8486 7.9228 7.9228 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 4.7425 ev ! total energy = -1116.00384597 Ry Harris-Foulkes estimate = -1116.00384598 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.44776859 Ry hartree contribution = 242.36463587 Ry xc contribution = -447.73675583 Ry ewald contribution = -598.18395742 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlInI4.save init_run : 16.29s CPU 12.22s WALL ( 1 calls) electrons : 515.06s CPU 392.08s WALL ( 1 calls) Called by init_run: wfcinit : 12.66s CPU 9.43s WALL ( 1 calls) potinit : 0.51s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 385.33s CPU 322.28s WALL ( 11 calls) sum_band : 114.34s CPU 60.18s WALL ( 11 calls) v_of_rho : 0.74s CPU 0.38s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.71s CPU 0.37s WALL ( 11 calls) newd : 14.22s CPU 8.49s WALL ( 11 calls) mix_rho : 0.76s CPU 0.40s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.86s CPU 1.47s WALL ( 230 calls) cegterg : 344.34s CPU 301.11s WALL ( 110 calls) Called by sum_band: sum_band:bec : 11.27s CPU 5.73s WALL ( 110 calls) addusdens : 9.84s CPU 6.01s WALL ( 11 calls) Called by *egterg: h_psi : 212.54s CPU 168.38s WALL ( 574 calls) s_psi : 35.59s CPU 35.51s WALL ( 574 calls) g_psi : 0.50s CPU 0.53s WALL ( 454 calls) cdiaghg : 52.73s CPU 53.59s WALL ( 554 calls) cegterg:over : 18.49s CPU 18.47s WALL ( 454 calls) cegterg:upda : 15.36s CPU 15.65s WALL ( 454 calls) cegterg:last : 5.92s CPU 5.92s WALL ( 110 calls) cdiaghg:chol : 3.51s CPU 3.61s WALL ( 554 calls) cdiaghg:inve : 2.71s CPU 2.72s WALL ( 554 calls) cdiaghg:para : 5.13s CPU 5.26s WALL ( 1108 calls) Called by h_psi: h_psi:vloc : 148.35s CPU 104.20s WALL ( 574 calls) h_psi:vnl : 62.83s CPU 63.04s WALL ( 574 calls) add_vuspsi : 31.60s CPU 31.80s WALL ( 574 calls) General routines calbec : 62.03s CPU 46.93s WALL ( 684 calls) fft : 2.26s CPU 1.18s WALL ( 335 calls) ffts : 0.28s CPU 0.15s WALL ( 88 calls) fftw : 193.96s CPU 124.95s WALL ( 305284 calls) interpolate : 0.48s CPU 0.26s WALL ( 88 calls) Parallel routines fft_scatter : 49.46s CPU 37.77s WALL ( 305707 calls) PWSCF : 9m 1.91s CPU 7m 5.75s WALL This run was terminated on: 20:28:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=