Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 77 20 3207 3207 450 Max 78 78 21 3211 3211 455 Sum 5547 5547 1505 231121 231121 32569 bravais-lattice index = 14 lattice parameter (alat) = 14.9369 a.u. unit-cell volume = 2390.8007 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 14.936887 celldm(2)= 1.000000 celldm(3)= 0.735453 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.220188 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.220188 0.975458 0.000000 ) a(3) = ( 0.000000 0.000000 0.735453 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.225728 -0.000000 ) b(2) = ( 0.000000 1.025160 -0.000000 ) b(3) = ( 0.000000 0.000000 1.359707 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3677264 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3677264 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3399267), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6798534), wk = 0.0277778 k( 4) = ( 0.0000000 0.3417200 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3417200 0.3399267), wk = 0.1111111 k( 6) = ( 0.0000000 0.3417200 -0.6798534), wk = 0.0555556 k( 7) = ( 0.3333333 0.0752426 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0752426 0.3399267), wk = 0.1111111 k( 9) = ( 0.3333333 0.0752426 -0.6798534), wk = 0.0555556 k( 10) = ( 0.3333333 0.4169626 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4169626 0.3399267), wk = 0.1111111 k( 12) = ( 0.3333333 0.4169626 -0.6798534), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2664774 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2664774 0.3399267), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2664774 -0.6798534), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 231121 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 820, 124) NL pseudopotentials 2.15 Mb ( 410, 344) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3211) G-vector shells 0.01 Mb ( 1615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.21 Mb ( 820, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.30 Mb ( 344, 2, 124) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 103.92255, renormalised to 104.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 130.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.5 total cpu time spent up to now is 37.5 secs total energy = -749.39365852 Ry Harris-Foulkes estimate = -749.55374969 Ry estimated scf accuracy < 0.23408516 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 4.9 total cpu time spent up to now is 54.5 secs total energy = -749.35373660 Ry Harris-Foulkes estimate = -749.55107155 Ry estimated scf accuracy < 0.42901384 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.9 total cpu time spent up to now is 68.0 secs total energy = -749.46155200 Ry Harris-Foulkes estimate = -749.49924356 Ry estimated scf accuracy < 0.11157417 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 79.6 secs total energy = -749.47711002 Ry Harris-Foulkes estimate = -749.47787893 Ry estimated scf accuracy < 0.00224091 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 6.5 total cpu time spent up to now is 97.6 secs total energy = -749.47769904 Ry Harris-Foulkes estimate = -749.47781934 Ry estimated scf accuracy < 0.00036587 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.7 secs total energy = -749.47779012 Ry Harris-Foulkes estimate = -749.47779907 Ry estimated scf accuracy < 0.00003111 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 2.3 total cpu time spent up to now is 124.2 secs total energy = -749.47779843 Ry Harris-Foulkes estimate = -749.47779938 Ry estimated scf accuracy < 0.00000289 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 3.1 total cpu time spent up to now is 138.5 secs total energy = -749.47779936 Ry Harris-Foulkes estimate = -749.47779934 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.2 total cpu time spent up to now is 153.4 secs total energy = -749.47779945 Ry Harris-Foulkes estimate = -749.47779945 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.9 total cpu time spent up to now is 167.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28949 PWs) bands (ev): -15.1579 -15.1579 -15.1454 -15.1454 -10.6471 -10.6471 -10.4035 -10.4035 -10.0646 -10.0646 -10.0286 -10.0286 -9.9644 -9.9644 -9.9436 -9.9436 -3.9717 -3.9717 -3.9251 -3.9251 -2.6276 -2.6276 -2.5405 -2.5405 -2.5079 -2.5079 -2.4766 -2.4766 -0.5220 -0.5220 -0.3874 -0.3874 0.0297 0.0297 0.5399 0.5399 0.7332 0.7332 0.9780 0.9780 1.0498 1.0498 1.2758 1.2758 1.3215 1.3215 1.3593 1.3593 1.4381 1.4381 1.4744 1.4744 1.5356 1.5356 1.7059 1.7059 1.7446 1.7446 2.0112 2.0112 2.2439 2.2439 2.3176 2.3176 3.2251 3.2251 3.4242 3.4242 3.6415 3.6415 3.7310 3.7310 3.7448 3.7448 3.9135 3.9135 3.9840 3.9840 4.0364 4.0364 4.0519 4.0519 4.1587 4.1587 4.2430 4.2430 4.3773 4.3773 4.4176 4.4176 4.4222 4.4222 4.5009 4.5009 4.5054 4.5054 4.5848 4.5848 4.7697 4.7697 4.9196 4.9196 4.9857 4.9857 6.5781 6.5781 8.2954 8.2954 8.6114 8.6114 8.6796 8.6796 8.8817 8.8817 8.9446 8.9446 8.9555 8.9555 9.3774 9.3774 9.5124 9.5124 9.9316 9.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3399 ( 28899 PWs) bands (ev): -15.1537 -15.1537 -15.1449 -15.1449 -10.6089 -10.6089 -10.4323 -10.4323 -10.0462 -10.0462 -10.0278 -10.0278 -9.9753 -9.9753 -9.9731 -9.9731 -3.9704 -3.9704 -3.9421 -3.9421 -2.6141 -2.6141 -2.5806 -2.5806 -2.5382 -2.5382 -2.5021 -2.5021 -0.3753 -0.3753 -0.3348 -0.3348 -0.1978 -0.1978 0.3834 0.3834 0.8103 0.8103 1.0072 1.0072 1.2468 1.2468 1.3058 1.3058 1.3458 1.3458 1.3717 1.3717 1.4083 1.4083 1.4946 1.4946 1.5568 1.5568 1.5957 1.5957 1.8141 1.8141 2.0456 2.0456 2.1185 2.1185 2.2333 2.2333 3.3189 3.3189 3.4989 3.4989 3.6596 3.6596 3.7129 3.7129 3.7569 3.7569 3.8654 3.8654 3.9085 3.9085 4.0014 4.0014 4.0898 4.0898 4.1114 4.1114 4.1374 4.1374 4.3473 4.3473 4.4972 4.4972 4.5201 4.5201 4.5482 4.5482 4.6191 4.6191 4.6469 4.6469 4.7762 4.7762 4.8141 4.8141 4.9434 4.9434 7.2296 7.2296 8.1572 8.1572 8.4296 8.4296 8.8604 8.8604 8.8811 8.8811 8.9896 8.9896 9.2412 9.2412 9.2664 9.2664 9.9659 9.9660 9.9849 9.9853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6799 ( 28820 PWs) bands (ev): -15.1469 -15.1469 -15.1469 -15.1469 -10.5165 -10.5165 -10.5165 -10.5165 -10.0144 -10.0144 -10.0144 -10.0144 -10.0067 -10.0067 -10.0067 -10.0067 -3.9647 -3.9647 -3.9647 -3.9647 -2.6232 -2.6232 -2.6232 -2.6232 -2.5349 -2.5349 -2.5349 -2.5349 -0.2648 -0.2648 -0.2648 -0.2648 -0.0415 -0.0415 -0.0415 -0.0415 0.8831 0.8831 0.8831 0.8831 1.2877 1.2877 1.2877 1.2877 1.3797 1.3797 1.3797 1.3797 1.4615 1.4615 1.4615 1.4615 1.6294 1.6294 1.6294 1.6294 1.9578 1.9578 1.9578 1.9578 2.1283 2.1283 2.1283 2.1283 3.5180 3.5180 3.5180 3.5180 3.6825 3.6825 3.6825 3.6825 3.7462 3.7462 3.7462 3.7462 3.8918 3.8918 3.8918 3.8918 4.0724 4.0724 4.0724 4.0724 4.2315 4.2315 4.2315 4.2315 4.6198 4.6198 4.6198 4.6198 4.6605 4.6605 4.6605 4.6605 4.7799 4.7799 4.7799 4.7799 4.8104 4.8104 4.8104 4.8104 7.8327 7.8327 7.8327 7.8327 8.2581 8.2581 8.2581 8.2581 9.0898 9.0898 9.0898 9.0898 9.8551 9.8551 9.8551 9.8551 10.3641 10.3641 10.3641 10.3641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3417-0.0000 ( 28911 PWs) bands (ev): -15.1556 -15.1556 -15.1473 -15.1473 -10.6322 -10.6322 -10.4088 -10.4088 -10.0962 -10.0962 -10.0297 -10.0297 -9.9564 -9.9564 -9.9364 -9.9364 -3.9604 -3.9604 -3.9228 -3.9228 -2.5951 -2.5951 -2.5230 -2.5230 -2.5132 -2.5132 -2.4688 -2.4688 -0.4109 -0.4109 -0.2949 -0.2949 -0.0280 -0.0280 0.6427 0.6427 0.7764 0.7764 0.9763 0.9763 1.0212 1.0212 1.1134 1.1134 1.2406 1.2406 1.3197 1.3197 1.3782 1.3782 1.4425 1.4425 1.5520 1.5520 1.6603 1.6603 1.6906 1.6906 1.8568 1.8568 2.1862 2.1862 2.3626 2.3626 3.2352 3.2352 3.4449 3.4449 3.6501 3.6501 3.7297 3.7297 3.7515 3.7515 3.9114 3.9114 3.9764 3.9764 4.0343 4.0343 4.0495 4.0495 4.1395 4.1395 4.2379 4.2379 4.3300 4.3300 4.3630 4.3630 4.4622 4.4622 4.4863 4.4863 4.5383 4.5383 4.6174 4.6174 4.6375 4.6375 4.8741 4.8741 4.9086 4.9086 7.2519 7.2519 8.4804 8.4804 8.8602 8.8602 8.9324 8.9324 8.9680 8.9680 9.0118 9.0118 9.2629 9.2629 9.3512 9.3512 9.8856 9.8856 10.0781 10.0782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3417 0.3399 ( 28911 PWs) bands (ev): -15.1521 -15.1521 -15.1461 -15.1461 -10.5937 -10.5937 -10.4332 -10.4332 -10.0805 -10.0805 -10.0231 -10.0231 -9.9830 -9.9830 -9.9592 -9.9592 -3.9614 -3.9614 -3.9357 -3.9357 -2.5894 -2.5894 -2.5585 -2.5585 -2.5343 -2.5343 -2.4957 -2.4957 -0.2850 -0.2850 -0.2648 -0.2648 -0.0881 -0.0881 0.3815 0.3815 0.7990 0.7990 0.9169 0.9169 1.0912 1.0912 1.1803 1.1803 1.3068 1.3068 1.3292 1.3292 1.3824 1.3824 1.4810 1.4810 1.5360 1.5360 1.6103 1.6103 1.7809 1.7809 1.9230 1.9230 2.1135 2.1135 2.2661 2.2661 3.3281 3.3281 3.5137 3.5137 3.6648 3.6648 3.7117 3.7117 3.7657 3.7657 3.8646 3.8646 3.9091 3.9091 4.0036 4.0036 4.0745 4.0745 4.1473 4.1473 4.1789 4.1789 4.2990 4.2990 4.4567 4.4567 4.4828 4.4828 4.5503 4.5503 4.5993 4.5993 4.6665 4.6665 4.6968 4.6968 4.8539 4.8539 4.9023 4.9023 7.5565 7.5565 8.3528 8.3528 8.6918 8.6918 8.7306 8.7306 9.0436 9.0436 9.2119 9.2119 9.5387 9.5387 9.6756 9.6756 9.9141 9.9141 10.1940 10.1940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3417-0.6799 ( 28866 PWs) bands (ev): -15.1468 -15.1468 -15.1468 -15.1468 -10.5065 -10.5065 -10.5065 -10.5065 -10.0379 -10.0379 -10.0379 -10.0379 -9.9983 -9.9983 -9.9982 -9.9982 -3.9574 -3.9574 -3.9539 -3.9539 -2.5953 -2.5953 -2.5832 -2.5832 -2.5380 -2.5380 -2.5351 -2.5351 -0.2064 -0.2064 -0.1994 -0.1994 0.0116 0.0116 0.0237 0.0237 0.8711 0.8711 0.8761 0.8761 1.1508 1.1508 1.1637 1.1637 1.3343 1.3343 1.3600 1.3600 1.4112 1.4112 1.4261 1.4261 1.5774 1.5774 1.5861 1.5861 1.9067 1.9067 1.9162 1.9162 2.1197 2.1197 2.1199 2.1199 3.5230 3.5230 3.5232 3.5232 3.6875 3.6875 3.6992 3.6992 3.7531 3.7531 3.7566 3.7566 3.8897 3.8897 3.8939 3.8939 4.1319 4.1319 4.1359 4.1359 4.2052 4.2052 4.2221 4.2221 4.5394 4.5394 4.5473 4.5473 4.6439 4.6439 4.6679 4.6679 4.7379 4.7379 4.7453 4.7453 4.8028 4.8028 4.8059 4.8059 8.1162 8.1162 8.1234 8.1234 8.5965 8.5965 8.6081 8.6081 9.4031 9.4031 9.4131 9.4131 9.7997 9.7997 9.8268 9.8268 10.3789 10.3789 10.3822 10.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752-0.0000 ( 28911 PWs) bands (ev): -15.1556 -15.1556 -15.1473 -15.1473 -10.6322 -10.6322 -10.4088 -10.4088 -10.0962 -10.0962 -10.0297 -10.0297 -9.9564 -9.9564 -9.9364 -9.9364 -3.9604 -3.9604 -3.9228 -3.9228 -2.5951 -2.5951 -2.5230 -2.5230 -2.5132 -2.5132 -2.4688 -2.4688 -0.4109 -0.4109 -0.2949 -0.2949 -0.0280 -0.0280 0.6427 0.6427 0.7764 0.7764 0.9763 0.9763 1.0212 1.0212 1.1134 1.1134 1.2406 1.2406 1.3197 1.3197 1.3782 1.3782 1.4425 1.4425 1.5520 1.5520 1.6603 1.6603 1.6906 1.6906 1.8568 1.8568 2.1862 2.1862 2.3626 2.3626 3.2352 3.2352 3.4449 3.4449 3.6501 3.6501 3.7297 3.7297 3.7515 3.7515 3.9114 3.9114 3.9764 3.9764 4.0343 4.0343 4.0495 4.0495 4.1395 4.1395 4.2379 4.2379 4.3300 4.3300 4.3630 4.3630 4.4622 4.4622 4.4863 4.4863 4.5383 4.5383 4.6174 4.6174 4.6375 4.6375 4.8741 4.8741 4.9086 4.9086 7.2519 7.2519 8.4804 8.4804 8.8602 8.8602 8.9324 8.9324 8.9680 8.9680 9.0118 9.0118 9.2629 9.2629 9.3512 9.3512 9.8856 9.8856 10.0781 10.0781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 0.3399 ( 28911 PWs) bands (ev): -15.1521 -15.1521 -15.1461 -15.1461 -10.5937 -10.5937 -10.4332 -10.4332 -10.0805 -10.0805 -10.0231 -10.0231 -9.9830 -9.9830 -9.9592 -9.9592 -3.9614 -3.9614 -3.9357 -3.9357 -2.5894 -2.5894 -2.5585 -2.5585 -2.5343 -2.5343 -2.4957 -2.4957 -0.2850 -0.2850 -0.2648 -0.2648 -0.0881 -0.0881 0.3815 0.3815 0.7990 0.7990 0.9169 0.9169 1.0912 1.0912 1.1803 1.1803 1.3068 1.3068 1.3292 1.3292 1.3824 1.3824 1.4810 1.4810 1.5360 1.5360 1.6103 1.6103 1.7809 1.7809 1.9230 1.9230 2.1135 2.1135 2.2661 2.2661 3.3281 3.3281 3.5137 3.5137 3.6648 3.6648 3.7117 3.7117 3.7657 3.7657 3.8646 3.8646 3.9091 3.9091 4.0036 4.0036 4.0745 4.0745 4.1473 4.1473 4.1789 4.1789 4.2990 4.2990 4.4567 4.4567 4.4828 4.4828 4.5503 4.5503 4.5993 4.5993 4.6665 4.6665 4.6968 4.6968 4.8539 4.8539 4.9023 4.9023 7.5565 7.5565 8.3528 8.3528 8.6918 8.6918 8.7306 8.7306 9.0436 9.0436 9.2119 9.2119 9.5387 9.5387 9.6756 9.6756 9.9141 9.9141 10.1940 10.1940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752-0.6799 ( 28866 PWs) bands (ev): -15.1468 -15.1468 -15.1468 -15.1468 -10.5065 -10.5065 -10.5065 -10.5065 -10.0379 -10.0379 -10.0379 -10.0379 -9.9983 -9.9983 -9.9982 -9.9982 -3.9574 -3.9574 -3.9539 -3.9539 -2.5953 -2.5953 -2.5832 -2.5832 -2.5380 -2.5380 -2.5351 -2.5351 -0.2064 -0.2064 -0.1994 -0.1994 0.0116 0.0116 0.0237 0.0237 0.8711 0.8711 0.8761 0.8761 1.1508 1.1508 1.1637 1.1637 1.3343 1.3343 1.3600 1.3600 1.4112 1.4112 1.4261 1.4261 1.5774 1.5774 1.5861 1.5861 1.9067 1.9067 1.9162 1.9162 2.1197 2.1197 2.1199 2.1199 3.5230 3.5230 3.5232 3.5232 3.6875 3.6875 3.6992 3.6992 3.7531 3.7531 3.7566 3.7566 3.8897 3.8897 3.8939 3.8939 4.1319 4.1319 4.1359 4.1359 4.2052 4.2052 4.2221 4.2221 4.5394 4.5394 4.5473 4.5473 4.6439 4.6439 4.6679 4.6679 4.7379 4.7379 4.7453 4.7453 4.8028 4.8028 4.8059 4.8059 8.1162 8.1162 8.1234 8.1234 8.5965 8.5965 8.6081 8.6081 9.4031 9.4031 9.4131 9.4131 9.7997 9.7997 9.8268 9.8268 10.3789 10.3789 10.3822 10.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4170-0.0000 ( 28896 PWs) bands (ev): -15.1530 -15.1530 -15.1495 -15.1495 -10.6165 -10.6165 -10.4131 -10.4131 -10.1160 -10.1160 -10.0421 -10.0421 -9.9627 -9.9627 -9.9173 -9.9173 -3.9485 -3.9485 -3.9212 -3.9212 -2.5573 -2.5573 -2.5207 -2.5207 -2.5062 -2.5062 -2.4644 -2.4644 -0.2974 -0.2974 -0.1440 -0.1440 -0.0427 -0.0427 0.6860 0.6860 0.7830 0.7830 0.8899 0.8899 0.9285 0.9285 1.0453 1.0453 1.1314 1.1314 1.2715 1.2715 1.3123 1.3123 1.4911 1.4911 1.5310 1.5310 1.6433 1.6433 1.6591 1.6591 1.8037 1.8037 2.0376 2.0376 2.4299 2.4299 3.2415 3.2415 3.4680 3.4680 3.6560 3.6560 3.7158 3.7158 3.7545 3.7545 3.9113 3.9113 3.9680 3.9680 4.0321 4.0321 4.0480 4.0480 4.1341 4.1341 4.2446 4.2446 4.3041 4.3041 4.3546 4.3546 4.4266 4.4266 4.5057 4.5057 4.5282 4.5282 4.5701 4.5701 4.6246 4.6246 4.8176 4.8176 4.8712 4.8712 7.7801 7.7801 8.6748 8.6748 8.9862 8.9862 9.0240 9.0240 9.2114 9.2114 9.3388 9.3388 9.6669 9.6669 9.7455 9.7455 9.8761 9.8761 9.9457 9.9457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4170 0.3399 ( 28868 PWs) bands (ev): -15.1502 -15.1502 -15.1477 -15.1477 -10.5780 -10.5780 -10.4335 -10.4335 -10.0960 -10.0960 -10.0371 -10.0371 -9.9924 -9.9924 -9.9446 -9.9446 -3.9505 -3.9505 -3.9316 -3.9316 -2.5560 -2.5560 -2.5389 -2.5389 -2.5309 -2.5309 -2.4967 -2.4967 -0.1596 -0.1596 -0.1482 -0.1482 -0.0248 -0.0248 0.3641 0.3641 0.7564 0.7564 0.8652 0.8652 1.0147 1.0147 1.1176 1.1176 1.1824 1.1824 1.2852 1.2852 1.3343 1.3343 1.4311 1.4311 1.4945 1.4945 1.6202 1.6202 1.7624 1.7624 1.9224 1.9224 2.0043 2.0043 2.2956 2.2956 3.3330 3.3330 3.5318 3.5318 3.6669 3.6669 3.7097 3.7097 3.7645 3.7645 3.8628 3.8628 3.9104 3.9104 4.0037 4.0037 4.0816 4.0816 4.1688 4.1688 4.1961 4.1961 4.2864 4.2864 4.4308 4.4308 4.4601 4.4601 4.5254 4.5254 4.5718 4.5718 4.6358 4.6358 4.6764 4.6764 4.8035 4.8035 4.8845 4.8845 7.8936 7.8936 8.7792 8.7792 8.8595 8.8595 8.9671 8.9671 9.2578 9.2578 9.7013 9.7013 9.7284 9.7284 9.8515 9.8515 9.9139 9.9139 10.0525 10.0525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4170-0.6799 ( 28902 PWs) bands (ev): -15.1466 -15.1466 -15.1466 -15.1466 -10.4963 -10.4963 -10.4962 -10.4962 -10.0499 -10.0499 -10.0497 -10.0497 -10.0017 -10.0017 -10.0015 -10.0015 -3.9498 -3.9498 -3.9447 -3.9447 -2.5612 -2.5612 -2.5576 -2.5576 -2.5406 -2.5406 -2.5313 -2.5313 -0.1296 -0.1296 -0.0962 -0.0962 0.0743 0.0743 0.0910 0.0910 0.8665 0.8665 0.8813 0.8813 1.0286 1.0286 1.0404 1.0404 1.2382 1.2382 1.2477 1.2477 1.3634 1.3634 1.3651 1.3651 1.5613 1.5613 1.5670 1.5670 1.8885 1.8885 1.9074 1.9074 2.0806 2.0806 2.1039 2.1039 3.5235 3.5235 3.5242 3.5242 3.6988 3.6988 3.7068 3.7068 3.7582 3.7582 3.7594 3.7594 3.8922 3.8922 3.8954 3.8954 4.1540 4.1540 4.1597 4.1597 4.2189 4.2189 4.2195 4.2195 4.5058 4.5058 4.5206 4.5206 4.6146 4.6146 4.6301 4.6301 4.6950 4.6950 4.7067 4.7067 4.7978 4.7978 4.8094 4.8094 8.4651 8.4651 8.4907 8.4907 8.8710 8.8710 8.8871 8.8871 9.7608 9.7608 9.7845 9.7845 9.8254 9.8254 9.8525 9.8525 10.2385 10.2385 10.2614 10.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2665-0.0000 ( 28873 PWs) bands (ev): -15.1544 -15.1544 -15.1482 -15.1482 -10.6172 -10.6172 -10.4120 -10.4120 -10.1095 -10.1095 -10.0510 -10.0510 -9.9572 -9.9572 -9.9211 -9.9211 -3.9500 -3.9500 -3.9201 -3.9201 -2.5703 -2.5703 -2.5137 -2.5137 -2.5052 -2.5052 -2.4599 -2.4599 -0.2191 -0.2191 -0.2139 -0.2139 -0.0218 -0.0218 0.6328 0.6328 0.7383 0.7383 0.8603 0.8603 0.9539 0.9539 1.0845 1.0845 1.1304 1.1304 1.2703 1.2703 1.2952 1.2952 1.5142 1.5142 1.5825 1.5825 1.6168 1.6168 1.6917 1.6917 1.7940 1.7940 2.0423 2.0423 2.4283 2.4283 3.2375 3.2375 3.4726 3.4726 3.6534 3.6534 3.7039 3.7039 3.7523 3.7523 3.9138 3.9138 3.9735 3.9735 4.0324 4.0324 4.0497 4.0497 4.1451 4.1451 4.2535 4.2535 4.3335 4.3335 4.3712 4.3712 4.4253 4.4253 4.4472 4.4472 4.4937 4.4937 4.5793 4.5793 4.5876 4.5876 4.8666 4.8666 4.9050 4.9050 7.5349 7.5349 8.5736 8.5736 8.9660 8.9660 9.0369 9.0369 9.1052 9.1052 9.2593 9.2593 9.3265 9.3265 9.8917 9.8917 9.9247 9.9247 9.9536 9.9536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2665 0.3399 ( 28882 PWs) bands (ev): -15.1511 -15.1511 -15.1467 -15.1467 -10.5792 -10.5792 -10.4326 -10.4326 -10.0790 -10.0790 -10.0551 -10.0551 -9.9902 -9.9902 -9.9455 -9.9455 -3.9523 -3.9523 -3.9304 -3.9304 -2.5708 -2.5708 -2.5417 -2.5417 -2.5240 -2.5240 -2.4871 -2.4871 -0.1772 -0.1772 -0.1455 -0.1455 -0.0677 -0.0677 0.4759 0.4759 0.7759 0.7759 0.8582 0.8582 1.0268 1.0268 1.0516 1.0516 1.2086 1.2086 1.2700 1.2700 1.3288 1.3288 1.4146 1.4146 1.5020 1.5020 1.6216 1.6216 1.7995 1.7995 1.8803 1.8803 2.0250 2.0250 2.2894 2.2894 3.3286 3.3286 3.5344 3.5344 3.6630 3.6630 3.7078 3.7078 3.7549 3.7549 3.8645 3.8645 3.9120 3.9120 4.0033 4.0033 4.1033 4.1033 4.1428 4.1428 4.1777 4.1777 4.3289 4.3289 4.4307 4.4307 4.4555 4.4555 4.5036 4.5036 4.5532 4.5532 4.6302 4.6302 4.6494 4.6494 4.8311 4.8311 4.8776 4.8776 7.8512 7.8512 8.6752 8.6752 8.8381 8.8381 9.0510 9.0510 9.3016 9.3016 9.4052 9.4052 9.7079 9.7079 9.9981 9.9981 10.0302 10.0302 10.2182 10.2182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2665-0.6799 ( 28900 PWs) bands (ev): -15.1466 -15.1466 -15.1466 -15.1466 -10.4967 -10.4967 -10.4967 -10.4967 -10.0416 -10.0416 -10.0416 -10.0416 -10.0093 -10.0093 -10.0093 -10.0093 -3.9480 -3.9480 -3.9480 -3.9480 -2.5718 -2.5718 -2.5718 -2.5718 -2.5273 -2.5273 -2.5273 -2.5273 -0.1146 -0.1146 -0.1146 -0.1146 0.1404 0.1404 0.1404 0.1404 0.7718 0.7718 0.7718 0.7718 1.0989 1.0989 1.0989 1.0989 1.2203 1.2203 1.2203 1.2203 1.3431 1.3431 1.3431 1.3431 1.5861 1.5861 1.5861 1.5861 1.9504 1.9504 1.9504 1.9504 2.0552 2.0552 2.0552 2.0552 3.5197 3.5197 3.5197 3.5197 3.7009 3.7009 3.7009 3.7009 3.7555 3.7555 3.7555 3.7555 3.8960 3.8960 3.8960 3.8960 4.1173 4.1173 4.1173 4.1173 4.2400 4.2400 4.2400 4.2400 4.5333 4.5333 4.5333 4.5333 4.6003 4.6003 4.6003 4.6003 4.7251 4.7251 4.7251 4.7251 4.7925 4.7925 4.7925 4.7925 8.4240 8.4240 8.4240 8.4240 8.9173 8.9173 8.9173 8.9173 9.3929 9.3929 9.3929 9.3929 10.0047 10.0047 10.0047 10.0047 10.4367 10.4367 10.4367 10.4367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6547 ev ! total energy = -749.47779945 Ry Harris-Foulkes estimate = -749.47779945 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.52850272 Ry hartree contribution = 295.62024532 Ry xc contribution = -243.79858909 Ry ewald contribution = -373.77095296 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsCu2Br3.save init_run : 4.72s CPU 4.95s WALL ( 1 calls) electrons : 158.40s CPU 160.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 4.06s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 138.60s CPU 139.77s WALL ( 11 calls) sum_band : 17.02s CPU 17.23s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.83s CPU 2.86s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.50s WALL ( 345 calls) cegterg : 130.70s CPU 131.78s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.02s WALL ( 165 calls) addusdens : 0.58s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 86.45s CPU 87.59s WALL ( 783 calls) s_psi : 6.26s CPU 6.28s WALL ( 783 calls) g_psi : 0.19s CPU 0.19s WALL ( 603 calls) cdiaghg : 21.47s CPU 21.52s WALL ( 753 calls) cegterg:over : 7.28s CPU 7.28s WALL ( 603 calls) cegterg:upda : 5.93s CPU 5.96s WALL ( 603 calls) cegterg:last : 2.02s CPU 2.06s WALL ( 165 calls) cdiaghg:chol : 0.96s CPU 1.02s WALL ( 753 calls) cdiaghg:inve : 0.80s CPU 0.76s WALL ( 753 calls) cdiaghg:para : 1.54s CPU 1.56s WALL ( 1506 calls) Called by h_psi: h_psi:vloc : 70.63s CPU 71.68s WALL ( 783 calls) h_psi:vnl : 15.42s CPU 15.47s WALL ( 783 calls) add_vuspsi : 8.10s CPU 8.14s WALL ( 783 calls) General routines calbec : 9.79s CPU 9.77s WALL ( 948 calls) fft : 0.15s CPU 0.14s WALL ( 211 calls) fftw : 79.29s CPU 80.68s WALL ( 275796 calls) Parallel routines fft_scatter : 39.64s CPU 40.60s WALL ( 276007 calls) PWSCF : 2m52.74s CPU 2m57.98s WALL This run was terminated on: 4:18: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=