Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 98 27 2626 2626 379 Max 99 99 28 2629 2629 382 Sum 7123 7123 1945 189141 189141 27381 bravais-lattice index = 14 lattice parameter (alat) = 17.9524 a.u. unit-cell volume = 1958.3905 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 17.952397 celldm(2)= 1.000000 celldm(3)= 0.390842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.390842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.558578 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3655111), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7310223), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0965334), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3655111), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7310223), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.0965334), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3655111), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7310223), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.0965334), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 189141 G-vectors FFT dimensions: ( 108, 108, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 670, 144) NL pseudopotentials 2.33 Mb ( 335, 456) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2629) G-vector shells 0.01 Mb ( 1192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 670, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.00 Mb ( 456, 2, 144) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.87865, renormalised to 120.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 27.8 secs total energy = -719.55640939 Ry Harris-Foulkes estimate = -721.14021619 Ry estimated scf accuracy < 2.14222986 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 45.4 secs total energy = -720.06917937 Ry Harris-Foulkes estimate = -720.93518814 Ry estimated scf accuracy < 1.70982584 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -720.44640011 Ry Harris-Foulkes estimate = -720.45905236 Ry estimated scf accuracy < 0.02951015 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 6.4 total cpu time spent up to now is 80.1 secs total energy = -720.45429871 Ry Harris-Foulkes estimate = -720.45842654 Ry estimated scf accuracy < 0.00976585 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 2.2 total cpu time spent up to now is 95.2 secs total energy = -720.45637356 Ry Harris-Foulkes estimate = -720.45638830 Ry estimated scf accuracy < 0.00016691 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.5 total cpu time spent up to now is 112.8 secs total energy = -720.45644185 Ry Harris-Foulkes estimate = -720.45644953 Ry estimated scf accuracy < 0.00002112 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.3 total cpu time spent up to now is 127.8 secs total energy = -720.45644855 Ry Harris-Foulkes estimate = -720.45644945 Ry estimated scf accuracy < 0.00000322 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 143.0 secs total energy = -720.45644962 Ry Harris-Foulkes estimate = -720.45644965 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 2.3 total cpu time spent up to now is 157.9 secs total energy = -720.45644973 Ry Harris-Foulkes estimate = -720.45644973 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 176.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23767 PWs) bands (ev): -20.0292 -20.0292 -19.4808 -19.4808 -19.4805 -19.4805 -18.8707 -18.8707 -18.8704 -18.8704 -18.7360 -18.7360 -17.8143 -17.8143 -17.7802 -17.7802 -17.7799 -17.7799 -17.6077 -17.6077 -17.5746 -17.5746 -17.5745 -17.5745 -14.2134 -14.2134 -14.2134 -14.2134 -14.1815 -14.1815 -3.3077 -3.3077 -3.2407 -3.2407 -3.0229 -3.0229 -2.8492 -2.8492 -2.7849 -2.7849 -2.6725 -2.6725 -2.3953 -2.3953 -2.2926 -2.2926 -2.2923 -2.2923 -2.0995 -2.0995 -1.8417 -1.8417 -1.6003 -1.6003 -1.5052 -1.5052 -1.0318 -1.0318 -0.9775 -0.9775 -0.8934 -0.8934 -0.6742 -0.6742 -0.6297 -0.6297 -0.6206 -0.6206 -0.3053 -0.3053 -0.2818 -0.2818 0.0899 0.0899 0.1101 0.1101 0.1822 0.1822 0.1937 0.1937 0.2554 0.2554 0.3250 0.3250 0.5142 0.5142 0.8558 0.8558 0.8768 0.8768 0.8910 0.8910 0.8949 0.8949 1.0011 1.0011 1.2919 1.2919 1.2970 1.2970 1.3351 1.3351 1.3431 1.3431 1.3494 1.3494 1.3624 1.3624 1.4911 1.4911 1.4969 1.4969 1.5959 1.5959 1.7145 1.7145 1.8434 1.8434 1.8887 1.8887 9.1426 9.1426 9.8057 9.8057 10.2466 10.2466 10.2474 10.2474 10.6607 10.6607 11.2721 11.2721 11.2926 11.2926 11.5998 11.5998 12.0688 12.0688 12.1014 12.1014 12.8062 12.8062 12.8487 12.8487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3655 ( 23654 PWs) bands (ev): -19.9841 -19.9841 -19.4485 -19.4482 -19.4480 -19.4480 -18.8694 -18.8688 -18.8688 -18.8688 -18.7584 -18.7584 -17.8253 -17.8253 -17.7984 -17.7981 -17.7980 -17.7980 -17.6033 -17.6033 -17.5702 -17.5702 -17.5701 -17.5701 -14.1721 -14.1721 -14.1721 -14.1721 -14.1494 -14.1494 -3.5335 -3.5335 -3.5216 -3.5171 -3.0340 -3.0340 -2.9105 -2.9105 -2.8709 -2.8402 -2.7194 -2.7194 -2.3495 -2.3495 -2.0714 -2.0713 -2.0656 -2.0656 -2.0238 -2.0238 -1.7376 -1.7153 -1.5970 -1.5970 -1.5270 -1.5270 -1.3670 -1.3667 -1.3667 -1.3540 -1.3540 -1.2762 -0.6467 -0.6467 -0.6396 -0.6207 -0.5622 -0.5622 -0.4357 -0.4357 -0.3976 -0.3905 -0.1175 -0.1175 0.0340 0.0593 0.0593 0.0989 0.2234 0.2234 0.3653 0.3747 0.3770 0.3770 0.7185 0.7530 0.7530 0.7559 0.7821 0.7821 0.8812 0.8812 0.8933 0.9065 0.9204 0.9204 1.1767 1.1767 1.3122 1.3122 1.3212 1.3723 1.4615 1.4615 1.4644 1.4743 1.4804 1.4804 1.5051 1.5051 1.5093 1.5252 1.5310 1.5310 1.7251 1.7251 1.8157 1.8157 1.8447 1.8544 9.4396 9.4396 10.6196 10.6196 10.8373 10.8373 11.0478 11.0502 11.0502 11.0572 11.4723 11.4866 11.5043 11.5043 11.5839 11.5839 12.1424 12.1500 12.1883 12.1883 12.7201 12.7551 12.7732 12.7732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7310 ( 23726 PWs) bands (ev): -19.8713 -19.8713 -19.3707 -19.3702 -19.3700 -19.3700 -18.8677 -18.8671 -18.8671 -18.8669 -18.8219 -18.8219 -17.8489 -17.8489 -17.8422 -17.8418 -17.8418 -17.8418 -17.5934 -17.5934 -17.5603 -17.5603 -17.5602 -17.5601 -14.0760 -14.0760 -14.0760 -14.0760 -14.0743 -14.0743 -3.9212 -3.9176 -3.9172 -3.9172 -3.1655 -3.1655 -3.1403 -3.1049 -3.0406 -3.0406 -2.7978 -2.7978 -2.2358 -2.2358 -2.0404 -2.0404 -2.0125 -1.9866 -1.9434 -1.9434 -1.8180 -1.8180 -1.7721 -1.7669 -1.7669 -1.7537 -1.5579 -1.5579 -1.4364 -1.4314 -1.4208 -1.4208 -0.8606 -0.8606 -0.8335 -0.8102 -0.6539 -0.6539 -0.3373 -0.3373 -0.2751 -0.2690 -0.2360 -0.2360 0.0479 0.0479 0.0658 0.0687 0.0695 0.0695 0.3600 0.3609 0.3698 0.3698 0.5993 0.5993 0.6122 0.6601 0.6601 0.6810 0.7085 0.7085 0.8201 0.8364 0.8411 0.8411 1.0170 1.0170 1.2507 1.2507 1.2844 1.3165 1.5641 1.5641 1.5742 1.5911 1.6108 1.6108 1.6174 1.6209 1.6209 1.6213 1.6493 1.6493 1.7774 1.7774 1.7866 1.8091 1.8091 1.8123 10.0872 10.0872 11.2159 11.2159 11.2493 11.2493 11.6475 11.6549 11.7080 11.7080 11.9244 11.9465 11.9849 11.9849 12.4621 12.4621 12.4628 12.5111 12.5207 12.5207 12.5880 12.5881 12.7113 12.7123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0965 ( 23726 PWs) bands (ev): -19.7637 -19.7637 -19.3015 -19.3012 -19.3009 -19.3009 -18.8918 -18.8918 -18.8690 -18.8688 -18.8688 -18.8686 -17.8808 -17.8806 -17.8805 -17.8805 -17.8664 -17.8664 -17.5855 -17.5855 -17.5523 -17.5523 -17.5522 -17.5521 -14.0110 -14.0110 -13.9954 -13.9954 -13.9954 -13.9954 -4.1560 -4.1546 -4.1528 -4.1528 -3.4519 -3.4400 -3.4339 -3.4339 -3.3078 -3.3078 -2.7874 -2.7874 -2.2815 -2.2731 -2.2046 -2.2046 -2.1192 -2.1192 -2.0935 -2.0935 -1.8111 -1.8111 -1.6815 -1.6815 -1.5475 -1.5206 -1.5206 -1.5127 -1.3862 -1.3535 -1.3511 -1.3511 -1.0594 -1.0594 -0.9124 -0.8997 -0.8847 -0.8847 -0.1031 -0.1031 -0.0631 -0.0602 -0.0602 -0.0471 0.0125 0.0125 0.0528 0.0958 0.0958 0.1344 0.1764 0.1985 0.1985 0.2229 0.2229 0.2366 0.4764 0.4764 0.6528 0.6768 0.6936 0.6948 0.6948 0.7064 0.7224 0.7224 0.9285 0.9285 1.1466 1.1466 1.1682 1.1812 1.6489 1.6678 1.6754 1.6754 1.6881 1.6881 1.6908 1.6916 1.7078 1.7078 1.7240 1.7240 1.7716 1.7938 1.7938 1.7940 1.8659 1.8659 10.6262 10.6262 10.6976 10.6976 11.0404 11.0405 11.0799 11.0799 12.0094 12.0094 12.1291 12.1291 12.1368 12.1758 12.1758 12.1801 12.3038 12.3458 12.3795 12.3795 12.4869 12.4869 12.8482 12.8482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23608 PWs) bands (ev): -20.0280 -20.0280 -19.4828 -19.4828 -19.4813 -19.4813 -18.8706 -18.8706 -18.8699 -18.8699 -18.7352 -18.7352 -17.8055 -17.8054 -17.7874 -17.7873 -17.7817 -17.7816 -17.5987 -17.5987 -17.5805 -17.5805 -17.5773 -17.5773 -14.2148 -14.2148 -14.2064 -14.2064 -14.1874 -14.1874 -3.2660 -3.2620 -3.2180 -3.2133 -2.9904 -2.9843 -2.8915 -2.8801 -2.8446 -2.8421 -2.6956 -2.6938 -2.4007 -2.3991 -2.3040 -2.3021 -2.2959 -2.2949 -2.0396 -2.0250 -1.9156 -1.8551 -1.7761 -1.7189 -1.3938 -1.3771 -1.0242 -1.0123 -0.9958 -0.9703 -0.8839 -0.8756 -0.7508 -0.7481 -0.7082 -0.7036 -0.6299 -0.6259 -0.2414 -0.2241 -0.1553 -0.1421 0.1177 0.1240 0.1496 0.1608 0.1664 0.1755 0.2110 0.2281 0.2826 0.2841 0.3557 0.3576 0.4886 0.5009 0.8320 0.8466 0.8505 0.8628 0.9058 0.9066 0.9181 0.9188 0.9778 0.9812 1.1037 1.1088 1.2969 1.3072 1.3482 1.3507 1.3661 1.3674 1.3806 1.3847 1.3922 1.3992 1.4609 1.4620 1.4925 1.4935 1.5604 1.5610 1.7157 1.7157 1.8088 1.8088 1.8904 1.8928 9.5790 9.5808 9.9303 9.9305 10.1548 10.1550 10.2231 10.2232 10.5894 10.6000 10.7705 10.7732 11.2891 11.2981 11.5809 11.5967 11.9592 11.9658 12.0265 12.0576 12.6244 12.6628 12.8402 12.8585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3655 ( 23643 PWs) bands (ev): -19.9831 -19.9831 -19.4501 -19.4499 -19.4487 -19.4486 -18.8693 -18.8689 -18.8685 -18.8684 -18.7578 -18.7578 -17.8191 -17.8190 -17.8043 -17.8041 -17.7980 -17.7978 -17.5945 -17.5945 -17.5760 -17.5760 -17.5730 -17.5730 -14.1732 -14.1732 -14.1671 -14.1671 -14.1536 -14.1536 -3.5205 -3.5182 -3.4990 -3.4970 -3.0134 -3.0026 -2.9629 -2.9504 -2.9029 -2.8859 -2.7150 -2.7067 -2.3558 -2.3516 -2.1009 -2.0669 -2.0554 -2.0375 -2.0085 -1.9832 -1.8265 -1.7651 -1.7538 -1.6867 -1.4756 -1.4468 -1.3779 -1.3487 -1.3282 -1.2655 -1.2335 -1.1954 -0.7034 -0.6815 -0.6565 -0.6444 -0.5612 -0.5180 -0.4369 -0.4241 -0.3988 -0.3769 -0.2184 -0.2089 0.0564 0.1118 0.1510 0.1562 0.2618 0.2632 0.3663 0.3783 0.4292 0.4315 0.6652 0.6740 0.6850 0.6890 0.7995 0.8112 0.8472 0.8539 0.9452 0.9513 0.9675 0.9816 1.0683 1.0751 1.2637 1.2787 1.3075 1.3448 1.4193 1.4286 1.4384 1.4521 1.4947 1.4980 1.5121 1.5226 1.5367 1.5407 1.5581 1.5683 1.7343 1.7473 1.8190 1.8305 1.8502 1.8745 9.8119 9.8137 10.7049 10.7135 10.8073 10.8104 10.8496 10.8644 11.0069 11.0198 11.0701 11.1037 11.4565 11.4695 11.6979 11.7153 12.0278 12.0473 12.1031 12.1155 12.5737 12.6335 12.7289 12.7807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7310 ( 23681 PWs) bands (ev): -19.8707 -19.8707 -19.3715 -19.3711 -19.3705 -19.3704 -18.8678 -18.8672 -18.8672 -18.8669 -18.8215 -18.8215 -17.8543 -17.8542 -17.8461 -17.8459 -17.8319 -17.8318 -17.5851 -17.5851 -17.5658 -17.5658 -17.5630 -17.5630 -14.0763 -14.0763 -14.0756 -14.0756 -14.0746 -14.0746 -3.9195 -3.9179 -3.9131 -3.9124 -3.1951 -3.1811 -3.1140 -3.1107 -3.0655 -3.0570 -2.7893 -2.7792 -2.2477 -2.2430 -2.1523 -2.1367 -1.9832 -1.9508 -1.9236 -1.8935 -1.8378 -1.8041 -1.7828 -1.7388 -1.6762 -1.6465 -1.5344 -1.5103 -1.4615 -1.4268 -1.4019 -1.3443 -0.8664 -0.8536 -0.8050 -0.7700 -0.6578 -0.6349 -0.4649 -0.4597 -0.3604 -0.3451 -0.2600 -0.2213 0.0011 0.0161 0.0480 0.0687 0.0839 0.0895 0.3102 0.3128 0.3217 0.3233 0.5479 0.5657 0.5834 0.6120 0.6941 0.6958 0.7564 0.7633 0.8897 0.9043 0.9350 0.9518 1.0989 1.1079 1.2244 1.2461 1.2566 1.2912 1.5088 1.5153 1.5679 1.5739 1.6007 1.6012 1.6103 1.6134 1.6266 1.6341 1.6644 1.6715 1.7628 1.7684 1.7988 1.8159 1.8347 1.8445 10.3467 10.3479 11.0417 11.0445 11.2834 11.2846 11.5384 11.5581 11.6297 11.6623 11.9033 11.9087 12.0998 12.1100 12.1688 12.1865 12.3187 12.3430 12.3993 12.4271 12.5779 12.6025 12.7205 12.7418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.0965 ( 23690 PWs) bands (ev): -19.7634 -19.7634 -19.3018 -19.3015 -19.3011 -19.3011 -18.8915 -18.8915 -18.8692 -18.8689 -18.8689 -18.8687 -17.8890 -17.8889 -17.8839 -17.8838 -17.8546 -17.8546 -17.5775 -17.5775 -17.5576 -17.5575 -17.5548 -17.5548 -14.0081 -14.0081 -13.9988 -13.9988 -13.9949 -13.9949 -4.1675 -4.1675 -4.1604 -4.1603 -3.4753 -3.4719 -3.3996 -3.3977 -3.2898 -3.2878 -2.7973 -2.7933 -2.3107 -2.2962 -2.1809 -2.1729 -2.1207 -2.1183 -2.0700 -2.0647 -1.8369 -1.8165 -1.6770 -1.6654 -1.5185 -1.4883 -1.4765 -1.4259 -1.3716 -1.3615 -1.3406 -1.3235 -1.1935 -1.1851 -0.9417 -0.9145 -0.7495 -0.7178 -0.2437 -0.2305 -0.1403 -0.1125 -0.0914 -0.0681 -0.0587 -0.0465 -0.0407 -0.0182 0.0437 0.0522 0.0827 0.0979 0.1450 0.1647 0.4795 0.4985 0.5527 0.5679 0.6190 0.6334 0.6573 0.6661 0.7243 0.7615 0.7994 0.8246 1.0522 1.0688 1.1817 1.1993 1.2429 1.2567 1.5522 1.5588 1.5856 1.5921 1.6209 1.6268 1.6935 1.6958 1.7220 1.7321 1.7477 1.7658 1.7914 1.8012 1.8119 1.8167 1.8532 1.8573 10.7125 10.7154 10.8390 10.8420 11.0674 11.0765 11.3542 11.3608 11.5362 11.5439 11.7866 11.7942 11.8978 11.9111 12.1966 12.2075 12.3037 12.3120 12.5455 12.5622 12.6321 12.6633 12.7330 12.7593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 23598 PWs) bands (ev): -20.0274 -20.0274 -19.4829 -19.4829 -19.4826 -19.4826 -18.8702 -18.8702 -18.8699 -18.8699 -18.7348 -18.7348 -17.7951 -17.7951 -17.7951 -17.7951 -17.7842 -17.7842 -17.5914 -17.5914 -17.5826 -17.5826 -17.5824 -17.5824 -14.2158 -14.2158 -14.1965 -14.1965 -14.1965 -14.1965 -3.2268 -3.2268 -3.2113 -3.2113 -2.9628 -2.9628 -2.9204 -2.9204 -2.8719 -2.8719 -2.6989 -2.6989 -2.4102 -2.4102 -2.3052 -2.3052 -2.3029 -2.3029 -1.9661 -1.9661 -1.9218 -1.9218 -1.8024 -1.8024 -1.3576 -1.3576 -1.0183 -1.0183 -0.9561 -0.9561 -0.9139 -0.9139 -0.7380 -0.7380 -0.7135 -0.7135 -0.6813 -0.6813 -0.1820 -0.1820 -0.1446 -0.1446 0.1313 0.1313 0.1430 0.1430 0.2616 0.2616 0.2618 0.2618 0.3086 0.3086 0.3720 0.3720 0.4568 0.4568 0.8344 0.8344 0.8487 0.8487 0.9190 0.9190 0.9214 0.9214 0.9629 0.9629 0.9979 0.9979 1.3189 1.3189 1.3216 1.3216 1.3859 1.3859 1.4075 1.4075 1.4079 1.4079 1.4482 1.4482 1.4990 1.4990 1.5175 1.5175 1.7574 1.7574 1.7578 1.7578 1.9006 1.9006 10.0110 10.0110 10.0131 10.0131 10.1920 10.1920 10.2201 10.2201 10.2309 10.2309 10.6319 10.6319 11.3577 11.3577 11.3710 11.3710 11.7681 11.7681 12.0880 12.0880 12.7180 12.7180 12.7944 12.7944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3655 ( 23643 PWs) bands (ev): -19.9826 -19.9826 -19.4503 -19.4499 -19.4498 -19.4498 -18.8691 -18.8685 -18.8685 -18.8685 -18.7574 -18.7574 -17.8116 -17.8114 -17.8114 -17.8113 -17.7981 -17.7981 -17.5875 -17.5875 -17.5781 -17.5781 -17.5780 -17.5779 -14.1740 -14.1740 -14.1600 -14.1600 -14.1600 -14.1600 -3.5004 -3.4999 -3.4999 -3.4973 -2.9948 -2.9948 -2.9715 -2.9698 -2.9216 -2.9216 -2.7084 -2.7084 -2.3587 -2.3587 -2.0829 -2.0829 -2.0759 -2.0423 -1.9447 -1.9447 -1.8241 -1.8241 -1.7873 -1.7666 -1.4651 -1.4651 -1.3794 -1.2994 -1.2994 -1.2956 -1.1429 -1.1429 -0.7076 -0.7055 -0.7055 -0.6914 -0.5137 -0.5137 -0.4112 -0.3932 -0.3932 -0.3789 -0.2479 -0.2479 0.0616 0.1526 0.1526 0.1536 0.2816 0.2816 0.4099 0.4113 0.4113 0.4170 0.6705 0.6705 0.6708 0.6739 0.8025 0.8025 0.8338 0.8338 0.9626 0.9626 0.9722 0.9769 1.0225 1.0225 1.2759 1.2877 1.2877 1.3022 1.4137 1.4254 1.4254 1.4351 1.4944 1.4944 1.5116 1.5116 1.5630 1.5632 1.5632 1.5743 1.7839 1.7916 1.7916 1.8091 1.8634 1.8634 10.2954 10.2964 10.3062 10.3062 10.8458 10.8458 10.9233 10.9330 10.9330 10.9345 11.0187 11.0187 11.4922 11.4991 11.5094 11.5094 11.9102 11.9102 12.2279 12.2279 12.6100 12.6100 12.6706 12.6991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.7310 ( 23685 PWs) bands (ev): -19.8703 -19.8703 -19.3717 -19.3711 -19.3710 -19.3710 -18.8678 -18.8672 -18.8672 -18.8669 -18.8213 -18.8213 -17.8522 -17.8519 -17.8519 -17.8518 -17.8278 -17.8278 -17.5787 -17.5787 -17.5677 -17.5677 -17.5676 -17.5676 -14.0765 -14.0765 -14.0751 -14.0751 -14.0751 -14.0751 -3.9160 -3.9153 -3.9134 -3.9134 -3.1994 -3.1994 -3.0890 -3.0887 -3.0887 -3.0880 -2.7789 -2.7789 -2.2487 -2.2487 -2.1734 -2.1734 -1.9635 -1.9542 -1.9185 -1.9185 -1.8425 -1.8065 -1.7330 -1.7330 -1.5888 -1.5888 -1.5597 -1.5104 -1.4738 -1.4738 -1.3325 -1.3325 -0.8182 -0.8182 -0.7455 -0.7455 -0.7156 -0.6928 -0.4725 -0.4725 -0.4429 -0.4315 -0.2440 -0.2440 -0.0109 0.0396 0.0396 0.0473 0.0507 0.0507 0.2947 0.2959 0.2959 0.2986 0.5568 0.5818 0.5927 0.5927 0.7123 0.7123 0.7860 0.7860 0.9308 0.9308 0.9537 0.9577 1.1774 1.1774 1.2061 1.2345 1.2345 1.2595 1.5082 1.5181 1.5181 1.5283 1.5725 1.5725 1.6350 1.6350 1.6448 1.6554 1.6566 1.6566 1.7688 1.7688 1.8235 1.8325 1.8325 1.8425 10.6988 10.7008 10.7033 10.7033 11.2786 11.2786 11.5415 11.5415 11.5466 11.5684 12.0930 12.1126 12.1126 12.1269 12.1386 12.1386 12.2223 12.2223 12.4734 12.4798 12.4818 12.4818 12.7003 12.7003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 1.0965 ( 23676 PWs) bands (ev): -19.7632 -19.7632 -19.3019 -19.3016 -19.3012 -19.3012 -18.8914 -18.8914 -18.8692 -18.8690 -18.8690 -18.8688 -17.8887 -17.8886 -17.8885 -17.8885 -17.8502 -17.8502 -17.5716 -17.5716 -17.5592 -17.5592 -17.5591 -17.5591 -14.0037 -14.0037 -14.0037 -14.0037 -13.9945 -13.9945 -4.1699 -4.1697 -4.1674 -4.1674 -3.4982 -3.4982 -3.3291 -3.3291 -3.3218 -3.3206 -2.7989 -2.7989 -2.3290 -2.3290 -2.1308 -2.1308 -2.1054 -2.1005 -2.0809 -2.0809 -1.8578 -1.8560 -1.5829 -1.5829 -1.5628 -1.5628 -1.4215 -1.4215 -1.3719 -1.3692 -1.3453 -1.3453 -1.2108 -1.2108 -0.8579 -0.8579 -0.7671 -0.7508 -0.2393 -0.2393 -0.2214 -0.2138 -0.1279 -0.1279 -0.0472 -0.0411 -0.0411 -0.0312 0.0443 0.0493 0.0493 0.0524 0.1153 0.1153 0.5555 0.5642 0.5779 0.5779 0.6212 0.6212 0.6618 0.6618 0.7860 0.7860 0.8146 0.8177 1.1924 1.1924 1.1988 1.2210 1.2210 1.2211 1.5445 1.5445 1.5448 1.5483 1.5814 1.5814 1.6966 1.6966 1.7477 1.7477 1.7563 1.7570 1.7656 1.7656 1.8332 1.8332 1.8476 1.8558 10.8625 10.8625 10.8712 10.8765 11.2000 11.2000 11.2905 11.2921 11.2921 11.3089 11.8209 11.8209 11.9025 11.9198 11.9237 11.9237 12.4803 12.4803 12.6324 12.6361 12.6706 12.6706 12.7472 12.7473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6502 ev ! total energy = -720.45644974 Ry Harris-Foulkes estimate = -720.45644974 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -454.83634858 Ry hartree contribution = 296.73410075 Ry xc contribution = -143.45401479 Ry ewald contribution = -418.90018713 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsAlF4.save init_run : 10.75s CPU 6.28s WALL ( 1 calls) electrons : 237.14s CPU 167.30s WALL ( 1 calls) Called by init_run: wfcinit : 8.42s CPU 4.82s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 187.56s CPU 139.72s WALL ( 10 calls) sum_band : 39.80s CPU 21.00s WALL ( 10 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.22s CPU 0.12s WALL ( 11 calls) newd : 10.39s CPU 6.98s WALL ( 11 calls) mix_rho : 0.14s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.41s WALL ( 252 calls) cegterg : 175.32s CPU 133.40s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.23s CPU 1.13s WALL ( 120 calls) addusdens : 0.94s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 135.80s CPU 92.35s WALL ( 573 calls) s_psi : 7.24s CPU 6.72s WALL ( 573 calls) g_psi : 0.13s CPU 0.14s WALL ( 441 calls) cdiaghg : 22.55s CPU 22.65s WALL ( 561 calls) cegterg:over : 6.17s CPU 6.07s WALL ( 441 calls) cegterg:upda : 4.76s CPU 4.80s WALL ( 441 calls) cegterg:last : 1.63s CPU 1.62s WALL ( 120 calls) cdiaghg:chol : 0.93s CPU 1.10s WALL ( 561 calls) cdiaghg:inve : 0.91s CPU 0.84s WALL ( 561 calls) cdiaghg:para : 1.72s CPU 1.74s WALL ( 1122 calls) Called by h_psi: h_psi:vloc : 114.11s CPU 74.25s WALL ( 573 calls) h_psi:vnl : 21.38s CPU 17.84s WALL ( 573 calls) add_vuspsi : 11.40s CPU 9.85s WALL ( 573 calls) General routines calbec : 16.65s CPU 11.40s WALL ( 693 calls) fft : 0.49s CPU 0.27s WALL ( 205 calls) fftw : 136.24s CPU 84.91s WALL ( 237988 calls) Parallel routines fft_scatter : 65.78s CPU 45.70s WALL ( 238193 calls) PWSCF : 4m16.29s CPU 3m 4.62s WALL This run was terminated on: 15:28:43 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=