Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:28 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 B.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 27 7 2103 885 135 Max 51 28 8 2106 904 142 Sum 1771 991 287 75743 32227 5037 bravais-lattice index = 14 lattice parameter (alat) = 8.2815 a.u. unit-cell volume = 765.7007 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 8.281533 celldm(2)= 1.000000 celldm(3)= 1.350858 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.063701 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.063701 0.997969 0.000000 ) a(3) = ( 0.000000 0.000000 1.350858 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.063831 -0.000000 ) b(2) = ( 0.000000 1.002035 -0.000000 ) b(3) = ( 0.000000 0.000000 0.740270 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.6754292 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1850675), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3701350), wk = 0.0100000 k( 4) = ( 0.0000000 0.2004070 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2004070 0.1850675), wk = 0.0400000 k( 6) = ( 0.0000000 0.2004070 -0.3701350), wk = 0.0200000 k( 7) = ( 0.0000000 0.4008141 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4008141 0.1850675), wk = 0.0400000 k( 9) = ( 0.0000000 0.4008141 -0.3701350), wk = 0.0200000 k( 10) = ( 0.2000000 0.0127662 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0127662 0.1850675), wk = 0.0400000 k( 12) = ( 0.2000000 0.0127662 -0.3701350), wk = 0.0200000 k( 13) = ( 0.2000000 0.2131733 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2131733 0.1850675), wk = 0.0400000 k( 15) = ( 0.2000000 0.2131733 -0.3701350), wk = 0.0200000 k( 16) = ( 0.2000000 0.4135803 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4135803 0.1850675), wk = 0.0400000 k( 18) = ( 0.2000000 0.4135803 -0.3701350), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3880478 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3880478 0.1850675), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3880478 -0.3701350), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1876408 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1876408 0.1850675), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1876408 -0.3701350), wk = 0.0200000 k( 25) = ( 0.4000000 0.0255325 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0255325 0.1850675), wk = 0.0400000 k( 27) = ( 0.4000000 0.0255325 -0.3701350), wk = 0.0200000 k( 28) = ( 0.4000000 0.2259395 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2259395 0.1850675), wk = 0.0400000 k( 30) = ( 0.4000000 0.2259395 -0.3701350), wk = 0.0200000 k( 31) = ( 0.4000000 0.4263465 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4263465 0.1850675), wk = 0.0400000 k( 33) = ( 0.4000000 0.4263465 -0.3701350), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3752816 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3752816 0.1850675), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3752816 -0.3701350), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1748746 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1748746 0.1850675), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1748746 -0.3701350), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 75743 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32227 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 244, 36) NL pseudopotentials 0.15 Mb ( 122, 80) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2105) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 244, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 80, 2, 36) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99931, renormalised to 28.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 7.2 secs total energy = -67.33726903 Ry Harris-Foulkes estimate = -68.32675678 Ry estimated scf accuracy < 1.63183303 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.8 secs total energy = -67.64780802 Ry Harris-Foulkes estimate = -67.92123866 Ry estimated scf accuracy < 0.48496267 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 2.1 total cpu time spent up to now is 14.4 secs total energy = -67.76129802 Ry Harris-Foulkes estimate = -67.77291719 Ry estimated scf accuracy < 0.02400892 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 4.4 total cpu time spent up to now is 19.0 secs total energy = -67.76626786 Ry Harris-Foulkes estimate = -67.76740357 Ry estimated scf accuracy < 0.00229741 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 3.1 total cpu time spent up to now is 22.9 secs total energy = -67.76677261 Ry Harris-Foulkes estimate = -67.76677599 Ry estimated scf accuracy < 0.00004828 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.2 total cpu time spent up to now is 26.6 secs total energy = -67.76678531 Ry Harris-Foulkes estimate = -67.76678468 Ry estimated scf accuracy < 0.00000184 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.0 secs total energy = -67.76678574 Ry Harris-Foulkes estimate = -67.76678562 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3985 PWs) bands (ev): -17.8606 -17.8606 -17.5920 -17.5920 -9.0513 -9.0513 -8.5534 -8.5534 -7.5843 -7.5843 -7.2562 -7.2562 -7.1240 -7.1240 -6.6604 -6.6604 -5.1715 -5.1715 -2.9516 -2.9516 -2.8511 -2.8511 -2.2903 -2.2903 -1.7680 -1.7680 -0.5761 -0.5761 5.1843 5.1843 5.2026 5.2026 6.5504 6.5504 7.1294 7.1294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1851 ( 4016 PWs) bands (ev): -17.8225 -17.8225 -17.6327 -17.6327 -8.9713 -8.9713 -8.6051 -8.6051 -7.5387 -7.5387 -7.3070 -7.3070 -7.1420 -7.1420 -6.9096 -6.9096 -4.6940 -4.6940 -3.2451 -3.2451 -2.7141 -2.7141 -1.9928 -1.9928 -1.9543 -1.9543 -0.8334 -0.8334 5.0242 5.0242 5.1331 5.1331 6.6807 6.6807 7.3960 7.3960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3701 ( 4012 PWs) bands (ev): -17.7288 -17.7288 -17.7288 -17.7288 -8.7757 -8.7757 -8.7757 -8.7757 -7.4253 -7.4253 -7.4253 -7.4253 -7.1256 -7.1256 -7.1256 -7.1256 -3.8867 -3.8867 -3.8867 -3.8867 -2.3580 -2.3580 -2.3580 -2.3580 -1.4161 -1.4161 -1.4161 -1.4161 4.9848 4.9848 4.9848 4.9848 7.0570 7.0570 7.0570 7.0571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004-0.0000 ( 4003 PWs) bands (ev): -17.8286 -17.8286 -17.5941 -17.5941 -9.0444 -9.0427 -8.7051 -8.7037 -7.6200 -7.6178 -7.4046 -7.4032 -7.1529 -7.1514 -6.6186 -6.6147 -4.8657 -4.8637 -2.9318 -2.9303 -2.7638 -2.7635 -2.3923 -2.3921 -1.8712 -1.8709 -0.7233 -0.7230 5.0929 5.0936 5.7552 5.7570 6.8546 6.8547 7.1140 7.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004 0.1851 ( 4028 PWs) bands (ev): -17.7950 -17.7950 -17.6292 -17.6292 -9.0136 -9.0124 -8.7614 -8.7605 -7.5505 -7.5488 -7.4346 -7.4337 -7.1480 -7.1466 -6.7526 -6.7506 -4.5483 -4.5475 -3.2802 -3.2788 -2.6187 -2.6185 -2.2182 -2.2177 -1.8609 -1.8606 -0.9413 -0.9411 5.1291 5.1296 5.5935 5.5948 6.8745 6.8747 7.2384 7.2387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004-0.3701 ( 4032 PWs) bands (ev): -17.7128 -17.7128 -17.7128 -17.7128 -8.9024 -8.9024 -8.9016 -8.9016 -7.4697 -7.4697 -7.4662 -7.4662 -7.0116 -7.0116 -7.0088 -7.0088 -3.8939 -3.8939 -3.8932 -3.8932 -2.3659 -2.3659 -2.3653 -2.3653 -1.4403 -1.4403 -1.4395 -1.4395 5.2988 5.2988 5.2993 5.2993 7.1418 7.1418 7.1424 7.1424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008-0.0000 ( 4034 PWs) bands (ev): -17.7681 -17.7681 -17.6058 -17.6058 -9.0491 -9.0463 -8.9547 -8.9522 -7.6573 -7.6556 -7.4871 -7.4867 -7.1409 -7.1398 -6.7179 -6.7157 -4.3089 -4.3076 -2.9363 -2.9354 -2.7721 -2.7713 -2.3120 -2.3114 -2.2383 -2.2382 -0.9219 -0.9216 5.5384 5.5390 6.0448 6.0458 7.1616 7.1621 7.5555 7.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008 0.1851 ( 4036 PWs) bands (ev): -17.7441 -17.7441 -17.6293 -17.6293 -9.0912 -9.0895 -9.0163 -9.0150 -7.5382 -7.5367 -7.4984 -7.4979 -7.0931 -7.0918 -6.7040 -6.7026 -4.2659 -4.2651 -3.4566 -3.4553 -2.4737 -2.4732 -2.3052 -2.3045 -1.9532 -1.9525 -1.0712 -1.0708 5.6446 5.6451 6.0679 6.0687 7.0893 7.0897 7.2480 7.2483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008-0.3701 ( 4030 PWs) bands (ev): -17.6864 -17.6864 -17.6864 -17.6864 -9.1011 -9.1011 -9.1007 -9.1007 -7.4831 -7.4831 -7.4815 -7.4815 -6.8577 -6.8577 -6.8562 -6.8562 -3.9882 -3.9882 -3.9875 -3.9875 -2.3267 -2.3267 -2.3262 -2.3262 -1.4624 -1.4624 -1.4618 -1.4618 5.9158 5.9158 5.9164 5.9164 7.1389 7.1390 7.1400 7.1400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0128-0.0000 ( 4003 PWs) bands (ev): -17.8286 -17.8286 -17.5941 -17.5941 -9.0444 -9.0427 -8.7051 -8.7037 -7.6200 -7.6178 -7.4046 -7.4032 -7.1529 -7.1514 -6.6186 -6.6147 -4.8657 -4.8637 -2.9318 -2.9303 -2.7638 -2.7635 -2.3923 -2.3921 -1.8712 -1.8709 -0.7233 -0.7230 5.0929 5.0936 5.7552 5.7570 6.8546 6.8547 7.1140 7.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0128 0.1851 ( 4028 PWs) bands (ev): -17.7950 -17.7950 -17.6292 -17.6292 -9.0136 -9.0124 -8.7614 -8.7605 -7.5505 -7.5488 -7.4346 -7.4337 -7.1480 -7.1466 -6.7526 -6.7506 -4.5483 -4.5475 -3.2802 -3.2788 -2.6187 -2.6185 -2.2182 -2.2177 -1.8609 -1.8606 -0.9413 -0.9411 5.1291 5.1296 5.5935 5.5948 6.8745 6.8747 7.2384 7.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0128-0.3701 ( 4032 PWs) bands (ev): -17.7128 -17.7128 -17.7128 -17.7128 -8.9024 -8.9024 -8.9016 -8.9016 -7.4697 -7.4697 -7.4662 -7.4662 -7.0116 -7.0116 -7.0088 -7.0088 -3.8939 -3.8939 -3.8932 -3.8932 -2.3659 -2.3659 -2.3653 -2.3653 -1.4403 -1.4403 -1.4395 -1.4395 5.2988 5.2988 5.2993 5.2993 7.1418 7.1418 7.1424 7.1424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2132-0.0000 ( 4028 PWs) bands (ev): -17.7964 -17.7964 -17.5963 -17.5963 -8.9985 -8.9971 -8.8703 -8.8702 -7.6934 -7.6917 -7.4502 -7.4470 -7.1683 -7.1676 -6.6502 -6.6467 -4.6223 -4.6199 -2.9286 -2.9264 -2.6836 -2.6835 -2.4960 -2.4953 -1.9405 -1.9403 -0.8149 -0.8148 5.7779 5.7781 5.9907 5.9909 6.8462 6.8467 6.9115 6.9131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2132 0.1851 ( 4019 PWs) bands (ev): -17.7674 -17.7674 -17.6258 -17.6258 -9.0063 -9.0053 -8.9027 -8.9027 -7.6824 -7.6812 -7.4374 -7.4358 -7.1374 -7.1370 -6.7161 -6.7141 -4.3856 -4.3843 -3.2799 -3.2782 -2.5062 -2.5056 -2.4633 -2.4627 -1.7961 -1.7957 -1.0014 -1.0012 5.6946 5.6949 5.8837 5.8840 6.8254 6.8257 7.0132 7.0133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2132-0.3701 ( 4030 PWs) bands (ev): -17.6968 -17.6968 -17.6968 -17.6968 -8.9758 -8.9758 -8.9741 -8.9741 -7.5782 -7.5782 -7.5723 -7.5723 -6.9173 -6.9173 -6.9132 -6.9132 -3.8456 -3.8456 -3.8448 -3.8448 -2.4251 -2.4251 -2.4242 -2.4242 -1.4203 -1.4203 -1.4191 -1.4191 5.7077 5.7077 5.7084 5.7084 6.7977 6.7977 6.7980 6.7980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4136-0.0000 ( 4037 PWs) bands (ev): -17.7403 -17.7403 -17.6045 -17.6045 -9.0818 -9.0814 -8.9477 -8.9468 -7.8914 -7.8906 -7.3772 -7.3748 -7.1623 -7.1620 -6.7623 -6.7605 -4.1821 -4.1804 -2.9954 -2.9936 -2.7891 -2.7888 -2.4361 -2.4358 -2.0812 -2.0804 -1.0268 -1.0266 5.9857 5.9863 6.5399 6.5413 7.0800 7.0809 7.1975 7.1979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4136 0.1851 ( 4042 PWs) bands (ev): -17.7200 -17.7200 -17.6239 -17.6239 -9.0989 -9.0987 -9.0209 -9.0202 -7.8214 -7.8208 -7.4373 -7.4365 -7.0592 -7.0580 -6.7460 -6.7448 -4.1136 -4.1124 -3.4291 -3.4279 -2.5754 -2.5746 -2.2810 -2.2799 -1.9375 -1.9365 -1.1649 -1.1646 6.0326 6.0333 6.4599 6.4606 6.7777 6.7783 7.1393 7.1397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4136-0.3701 ( 4044 PWs) bands (ev): -17.6715 -17.6715 -17.6715 -17.6715 -9.1016 -9.1016 -9.1003 -9.1003 -7.6420 -7.6420 -7.6378 -7.6378 -6.8317 -6.8317 -6.8287 -6.8287 -3.8701 -3.8701 -3.8692 -3.8692 -2.3623 -2.3623 -2.3612 -2.3612 -1.5140 -1.5140 -1.5129 -1.5129 6.2385 6.2385 6.2392 6.2392 6.6749 6.6749 6.6755 6.6755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3880 0.0000 ( 4047 PWs) bands (ev): -17.7444 -17.7444 -17.6011 -17.6011 -9.0944 -9.0927 -8.9135 -8.9122 -7.9276 -7.9267 -7.3460 -7.3449 -7.1681 -7.1652 -6.7622 -6.7592 -4.1522 -4.1503 -2.9998 -2.9978 -2.7459 -2.7457 -2.6252 -2.6250 -1.9323 -1.9315 -1.0982 -1.0974 5.3457 5.3462 6.5690 6.5709 6.9548 6.9553 7.5526 7.5535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3880 0.1851 ( 4043 PWs) bands (ev): -17.7230 -17.7230 -17.6217 -17.6217 -9.1104 -9.1091 -8.9928 -8.9919 -7.8357 -7.8353 -7.4238 -7.4236 -7.0599 -7.0569 -6.7483 -6.7462 -4.1006 -4.0991 -3.4656 -3.4641 -2.5492 -2.5489 -2.2330 -2.2316 -1.9664 -1.9656 -1.2435 -1.2428 5.5599 5.5604 6.4738 6.4752 6.7445 6.7451 7.4240 7.4242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3880-0.3701 ( 4054 PWs) bands (ev): -17.6720 -17.6720 -17.6720 -17.6720 -9.0948 -9.0948 -9.0944 -9.0944 -7.6324 -7.6324 -7.6310 -7.6310 -6.8387 -6.8387 -6.8374 -6.8374 -3.8855 -3.8855 -3.8848 -3.8848 -2.2855 -2.2855 -2.2847 -2.2847 -1.6092 -1.6092 -1.6086 -1.6086 6.0915 6.0915 6.0925 6.0925 6.7749 6.7749 6.7753 6.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1876-0.0000 ( 4019 PWs) bands (ev): -17.8010 -17.8010 -17.5928 -17.5928 -9.0364 -9.0336 -8.7847 -8.7824 -7.8262 -7.8261 -7.2750 -7.2749 -7.2405 -7.2362 -6.6505 -6.6461 -4.5868 -4.5843 -2.9511 -2.9487 -2.7420 -2.7420 -2.4997 -2.4997 -1.8438 -1.8438 -0.9420 -0.9413 4.8557 4.8558 6.2527 6.2548 7.1111 7.1111 7.1169 7.1175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1876 0.1851 ( 4036 PWs) bands (ev): -17.7709 -17.7709 -17.6237 -17.6237 -9.0297 -9.0279 -8.8432 -8.8418 -7.7529 -7.7529 -7.3644 -7.3644 -7.1500 -7.1467 -6.7228 -6.7204 -4.3692 -4.3680 -3.3236 -3.3219 -2.6142 -2.6142 -2.1133 -2.1130 -1.9822 -1.9822 -1.1329 -1.1323 5.0593 5.0595 6.0140 6.0159 7.1377 7.1380 7.3194 7.3195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1876-0.3701 ( 4054 PWs) bands (ev): -17.6977 -17.6977 -17.6977 -17.6977 -8.9625 -8.9625 -8.9622 -8.9622 -7.5667 -7.5667 -7.5667 -7.5667 -6.9268 -6.9268 -6.9258 -6.9258 -3.8658 -3.8658 -3.8651 -3.8651 -2.3035 -2.3035 -2.3035 -2.3035 -1.5828 -1.5828 -1.5824 -1.5824 5.5331 5.5331 5.5338 5.5338 7.4406 7.4407 7.4408 7.4409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0255-0.0000 ( 4034 PWs) bands (ev): -17.7681 -17.7681 -17.6058 -17.6058 -9.0491 -9.0463 -8.9547 -8.9522 -7.6573 -7.6556 -7.4871 -7.4867 -7.1409 -7.1398 -6.7179 -6.7157 -4.3089 -4.3076 -2.9363 -2.9354 -2.7721 -2.7713 -2.3120 -2.3114 -2.2383 -2.2382 -0.9219 -0.9216 5.5384 5.5390 6.0448 6.0458 7.1616 7.1621 7.5554 7.5557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0255 0.1851 ( 4036 PWs) bands (ev): -17.7441 -17.7441 -17.6293 -17.6293 -9.0912 -9.0895 -9.0163 -9.0150 -7.5382 -7.5367 -7.4985 -7.4979 -7.0931 -7.0918 -6.7040 -6.7026 -4.2659 -4.2651 -3.4566 -3.4553 -2.4737 -2.4732 -2.3052 -2.3045 -1.9532 -1.9525 -1.0712 -1.0708 5.6446 5.6451 6.0679 6.0687 7.0893 7.0897 7.2480 7.2483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0255-0.3701 ( 4030 PWs) bands (ev): -17.6864 -17.6864 -17.6864 -17.6864 -9.1011 -9.1011 -9.1007 -9.1007 -7.4831 -7.4831 -7.4815 -7.4815 -6.8577 -6.8577 -6.8562 -6.8562 -3.9882 -3.9882 -3.9875 -3.9875 -2.3267 -2.3267 -2.3262 -2.3262 -1.4624 -1.4624 -1.4618 -1.4618 5.9158 5.9158 5.9164 5.9164 7.1390 7.1390 7.1400 7.1400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259-0.0000 ( 4037 PWs) bands (ev): -17.7403 -17.7403 -17.6045 -17.6045 -9.0818 -9.0814 -8.9477 -8.9468 -7.8914 -7.8906 -7.3772 -7.3748 -7.1623 -7.1620 -6.7623 -6.7605 -4.1821 -4.1804 -2.9954 -2.9936 -2.7891 -2.7888 -2.4361 -2.4358 -2.0812 -2.0804 -1.0268 -1.0266 5.9857 5.9863 6.5399 6.5413 7.0800 7.0808 7.1975 7.1979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 0.1851 ( 4042 PWs) bands (ev): -17.7200 -17.7200 -17.6239 -17.6239 -9.0989 -9.0987 -9.0209 -9.0202 -7.8214 -7.8208 -7.4373 -7.4365 -7.0592 -7.0580 -6.7460 -6.7448 -4.1136 -4.1124 -3.4291 -3.4279 -2.5754 -2.5746 -2.2810 -2.2799 -1.9375 -1.9365 -1.1649 -1.1646 6.0326 6.0333 6.4599 6.4606 6.7777 6.7783 7.1393 7.1397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259-0.3701 ( 4044 PWs) bands (ev): -17.6715 -17.6715 -17.6715 -17.6715 -9.1016 -9.1016 -9.1003 -9.1003 -7.6420 -7.6420 -7.6378 -7.6378 -6.8317 -6.8317 -6.8287 -6.8287 -3.8701 -3.8701 -3.8692 -3.8692 -2.3623 -2.3623 -2.3612 -2.3612 -1.5140 -1.5140 -1.5129 -1.5129 6.2385 6.2385 6.2392 6.2392 6.6749 6.6749 6.6755 6.6755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4263-0.0000 ( 4056 PWs) bands (ev): -17.6918 -17.6918 -17.6060 -17.6060 -9.2288 -9.2287 -8.8330 -8.8321 -8.1283 -8.1277 -7.3512 -7.3503 -7.1194 -7.1186 -6.8617 -6.8603 -3.9666 -3.9652 -3.1304 -3.1293 -2.8919 -2.8918 -2.5930 -2.5927 -1.8498 -1.8490 -1.1648 -1.1646 5.8355 5.8364 6.7418 6.7424 7.5140 7.5148 7.7267 7.7274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4263 0.1851 ( 4035 PWs) bands (ev): -17.6785 -17.6785 -17.6178 -17.6178 -9.2077 -9.2077 -8.9478 -8.9472 -8.0370 -8.0365 -7.4879 -7.4876 -6.9924 -6.9914 -6.8414 -6.8405 -3.9051 -3.9040 -3.5142 -3.5134 -2.6553 -2.6546 -2.1741 -2.1731 -1.9758 -1.9754 -1.3042 -1.3037 5.7772 5.7778 6.2785 6.2789 7.6017 7.6023 7.6519 7.6529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4263-0.3701 ( 4042 PWs) bands (ev): -17.6474 -17.6474 -17.6474 -17.6474 -9.1202 -9.1202 -9.1191 -9.1191 -7.7875 -7.7875 -7.7843 -7.7843 -6.8468 -6.8468 -6.8447 -6.8447 -3.7808 -3.7808 -3.7802 -3.7802 -2.2924 -2.2924 -2.2915 -2.2915 -1.6573 -1.6573 -1.6561 -1.6561 5.8145 5.8145 5.8150 5.8150 7.4721 7.4721 7.4741 7.4741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3753-0.0000 ( 4057 PWs) bands (ev): -17.6957 -17.6957 -17.6026 -17.6026 -9.2263 -9.2259 -8.8225 -8.8225 -8.1412 -8.1412 -7.3429 -7.3429 -7.1203 -7.1169 -6.8617 -6.8588 -3.9462 -3.9446 -3.1195 -3.1180 -2.8078 -2.8078 -2.7803 -2.7803 -1.7459 -1.7459 -1.2182 -1.2173 5.5102 5.5106 6.7085 6.7094 7.2006 7.2022 7.8584 7.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3753 0.1851 ( 4054 PWs) bands (ev): -17.6814 -17.6814 -17.6155 -17.6155 -9.2064 -9.2060 -8.9394 -8.9394 -8.0410 -8.0410 -7.4810 -7.4810 -6.9967 -6.9938 -6.8416 -6.8393 -3.8983 -3.8969 -3.5371 -3.5359 -2.6097 -2.6097 -2.2657 -2.2652 -1.8829 -1.8829 -1.3648 -1.3640 5.5665 5.5669 6.3009 6.3014 7.1752 7.1762 8.0500 8.0501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3753-0.3701 ( 4030 PWs) bands (ev): -17.6477 -17.6477 -17.6477 -17.6477 -9.1163 -9.1163 -9.1161 -9.1161 -7.7793 -7.7793 -7.7793 -7.7793 -6.8518 -6.8518 -6.8513 -6.8513 -3.7933 -3.7933 -3.7933 -3.7933 -2.2300 -2.2300 -2.2300 -2.2300 -1.7244 -1.7244 -1.7238 -1.7238 5.7745 5.7745 5.7749 5.7749 7.4667 7.4667 7.4670 7.4671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1749-0.0000 ( 4047 PWs) bands (ev): -17.7444 -17.7444 -17.6011 -17.6011 -9.0944 -9.0927 -8.9135 -8.9122 -7.9276 -7.9267 -7.3460 -7.3449 -7.1681 -7.1652 -6.7622 -6.7592 -4.1522 -4.1503 -2.9998 -2.9978 -2.7459 -2.7457 -2.6252 -2.6250 -1.9323 -1.9315 -1.0982 -1.0974 5.3457 5.3462 6.5690 6.5709 6.9548 6.9554 7.5527 7.5535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1749 0.1851 ( 4043 PWs) bands (ev): -17.7230 -17.7230 -17.6217 -17.6217 -9.1104 -9.1091 -8.9928 -8.9919 -7.8357 -7.8353 -7.4238 -7.4236 -7.0599 -7.0569 -6.7483 -6.7462 -4.1006 -4.0991 -3.4656 -3.4641 -2.5492 -2.5489 -2.2330 -2.2316 -1.9664 -1.9656 -1.2435 -1.2428 5.5599 5.5604 6.4738 6.4752 6.7445 6.7451 7.4240 7.4242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1749-0.3701 ( 4054 PWs) bands (ev): -17.6720 -17.6720 -17.6720 -17.6720 -9.0948 -9.0948 -9.0944 -9.0944 -7.6324 -7.6324 -7.6310 -7.6310 -6.8387 -6.8387 -6.8374 -6.8374 -3.8855 -3.8855 -3.8848 -3.8848 -2.2855 -2.2855 -2.2847 -2.2847 -1.6092 -1.6092 -1.6086 -1.6086 6.0915 6.0915 6.0925 6.0925 6.7749 6.7749 6.7753 6.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5860 ev ! total energy = -67.76678576 Ry Harris-Foulkes estimate = -67.76678576 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.19853538 Ry hartree contribution = 29.93779141 Ry xc contribution = -26.44806365 Ry ewald contribution = -28.05797813 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BH6N.save init_run : 3.39s CPU 1.81s WALL ( 1 calls) electrons : 59.28s CPU 30.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 1.51s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 52.06s CPU 27.10s WALL ( 8 calls) sum_band : 6.82s CPU 3.54s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.07s CPU 0.04s WALL ( 9 calls) newd : 0.20s CPU 0.10s WALL ( 9 calls) mix_rho : 0.05s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.07s WALL ( 663 calls) cegterg : 51.30s CPU 26.74s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.17s WALL ( 312 calls) addusdens : 0.15s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 36.01s CPU 18.90s WALL ( 1195 calls) s_psi : 0.79s CPU 0.44s WALL ( 1195 calls) g_psi : 0.06s CPU 0.03s WALL ( 844 calls) cdiaghg : 13.06s CPU 6.64s WALL ( 1156 calls) cegterg:over : 1.44s CPU 0.73s WALL ( 844 calls) cegterg:upda : 1.03s CPU 0.59s WALL ( 844 calls) cegterg:last : 0.32s CPU 0.20s WALL ( 312 calls) cdiaghg:chol : 0.70s CPU 0.36s WALL ( 1156 calls) cdiaghg:inve : 0.32s CPU 0.16s WALL ( 1156 calls) cdiaghg:para : 0.78s CPU 0.36s WALL ( 2312 calls) Called by h_psi: h_psi:vloc : 33.45s CPU 17.57s WALL ( 1195 calls) h_psi:vnl : 2.48s CPU 1.29s WALL ( 1195 calls) add_vuspsi : 0.98s CPU 0.57s WALL ( 1195 calls) General routines calbec : 1.88s CPU 0.91s WALL ( 1507 calls) fft : 0.22s CPU 0.11s WALL ( 263 calls) ffts : 0.04s CPU 0.02s WALL ( 68 calls) fftw : 37.16s CPU 19.44s WALL ( 158844 calls) interpolate : 0.09s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 13.37s CPU 7.10s WALL ( 159175 calls) PWSCF : 1m 4.93s CPU 0m35.53s WALL This run was terminated on: 1:51: 3 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=