Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:29 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 37 23 6 2110 1045 152 Max 39 24 7 2114 1072 161 Sum 2685 1693 473 152057 76191 11291 bravais-lattice index = 14 lattice parameter (alat) = 8.6568 a.u. unit-cell volume = 1594.7179 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.656835 celldm(2)= 1.417158 celldm(3)= 1.734556 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.417158 0.000000 ) a(3) = ( 0.000000 0.000000 1.734556 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.705638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576516 ) 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 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8672779 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7085789 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8672779 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7085789 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1921722), wk = 0.0333333 k( 3) = ( 0.0000000 0.1764094 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1764094 0.1921722), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3528189 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3528189 0.1921722), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1921722), wk = 0.0666667 k( 9) = ( 0.2000000 0.1764094 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1764094 0.1921722), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3528189 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3528189 0.1921722), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1921722), wk = 0.0666667 k( 15) = ( 0.4000000 0.1764094 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1764094 0.1921722), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3528189 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3528189 0.1921722), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 152057 G-vectors FFT dimensions: ( 50, 72, 90) Smooth grid: 76191 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 282, 96) NL pseudopotentials 0.55 Mb ( 141, 256) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2113) G-vector shells 0.01 Mb ( 1075) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 282, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99933, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -450.50180835 Ry Harris-Foulkes estimate = -451.21972826 Ry estimated scf accuracy < 1.19390153 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs total energy = -450.64188706 Ry Harris-Foulkes estimate = -451.13519933 Ry estimated scf accuracy < 0.94397208 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 36.3 secs total energy = -450.87673072 Ry Harris-Foulkes estimate = -450.89166563 Ry estimated scf accuracy < 0.03664236 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 46.5 secs total energy = -450.88359614 Ry Harris-Foulkes estimate = -450.88400463 Ry estimated scf accuracy < 0.00100199 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.1 total cpu time spent up to now is 57.8 secs total energy = -450.88385449 Ry Harris-Foulkes estimate = -450.88396262 Ry estimated scf accuracy < 0.00021154 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.8 secs total energy = -450.88391396 Ry Harris-Foulkes estimate = -450.88392820 Ry estimated scf accuracy < 0.00003661 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs total energy = -450.88392187 Ry Harris-Foulkes estimate = -450.88392164 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 88.0 secs total energy = -450.88392202 Ry Harris-Foulkes estimate = -450.88392200 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 2.2 total cpu time spent up to now is 98.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9549 PWs) bands (ev): -24.3308 -24.3308 -24.2808 -24.2808 -24.2277 -24.2277 -24.1978 -24.1978 -23.3622 -23.3622 -23.3252 -23.3252 -23.3170 -23.3170 -23.2846 -23.2846 -9.7862 -9.7862 -9.4704 -9.4704 -9.4082 -9.4082 -9.3973 -9.3973 -6.2593 -6.2593 -6.1984 -6.1984 -6.1878 -6.1878 -5.9941 -5.9941 -5.8100 -5.8100 -5.7263 -5.7263 -5.6895 -5.6895 -5.5853 -5.5853 -5.3425 -5.3425 -4.9110 -4.9110 -4.6614 -4.6614 -4.6059 -4.6059 -3.9502 -3.9502 -3.8801 -3.8801 -3.8588 -3.8588 -3.6758 -3.6758 -3.6391 -3.6391 -3.3620 -3.3620 -3.3009 -3.3009 -3.2511 -3.2511 -3.2056 -3.2056 -3.1549 -3.1549 -3.0554 -3.0554 -2.9802 -2.9802 -0.3033 -0.3033 0.0292 0.0292 0.8222 0.8222 0.9407 0.9407 4.7719 4.7719 5.0516 5.0516 5.6009 5.6009 6.0992 6.0992 6.1145 6.1145 6.1932 6.1932 6.9827 6.9827 7.2755 7.2755 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 0.0000 0.0000 0.0000 0.0000 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 0.1922 ( 9508 PWs) bands (ev): -24.3188 -24.3188 -24.2938 -24.2938 -24.2202 -24.2202 -24.2053 -24.2053 -23.3527 -23.3527 -23.3342 -23.3342 -23.3087 -23.3087 -23.2925 -23.2925 -9.7081 -9.7080 -9.5365 -9.5364 -9.4363 -9.4361 -9.3823 -9.3820 -6.2622 -6.2611 -6.2263 -6.2255 -6.1208 -6.1189 -6.0242 -6.0219 -5.8140 -5.8110 -5.7698 -5.7660 -5.6803 -5.6749 -5.6304 -5.6239 -5.2692 -5.2635 -5.0770 -5.0695 -4.5907 -4.5872 -4.5872 -4.5830 -3.9505 -3.9500 -3.9075 -3.9071 -3.7431 -3.7386 -3.6692 -3.6675 -3.5783 -3.5763 -3.3360 -3.3285 -3.3200 -3.3128 -3.2315 -3.2302 -3.2162 -3.2096 -3.1603 -3.1598 -3.1312 -3.1278 -3.0250 -3.0183 -0.2209 -0.2207 -0.0550 -0.0545 0.8574 0.8598 0.9166 0.9185 4.9332 4.9357 5.1757 5.1786 5.4091 5.4139 5.4788 5.4825 6.3724 6.3731 6.6213 6.6226 6.8573 6.8635 7.1465 7.1492 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 0.0000 0.0000 0.0000 0.0000 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 0.1764-0.0000 ( 9518 PWs) bands (ev): -24.3165 -24.3164 -24.2692 -24.2691 -24.2436 -24.2436 -24.2106 -24.2105 -23.3549 -23.3549 -23.3231 -23.3230 -23.3186 -23.3185 -23.2899 -23.2898 -9.7678 -9.7677 -9.5799 -9.5798 -9.3718 -9.3717 -9.3438 -9.3437 -6.2372 -6.2357 -6.1839 -6.1834 -6.1517 -6.1500 -5.9800 -5.9788 -5.8356 -5.8330 -5.8069 -5.8068 -5.6608 -5.6565 -5.6539 -5.6508 -5.2409 -5.2373 -4.8498 -4.8463 -4.8156 -4.8111 -4.5938 -4.5917 -3.9306 -3.9278 -3.8472 -3.8469 -3.8466 -3.8435 -3.7065 -3.6995 -3.6751 -3.6739 -3.4683 -3.4509 -3.2792 -3.2766 -3.2149 -3.2139 -3.2086 -3.2012 -3.1457 -3.1328 -3.0166 -3.0115 -2.9592 -2.9568 -0.3045 -0.3035 -0.0744 -0.0742 0.8891 0.8892 0.9794 0.9797 4.8132 4.8216 4.9867 4.9872 5.2143 5.2222 5.8474 5.8504 6.4271 6.4317 6.5493 6.5555 6.9062 6.9082 7.3650 7.3688 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 0.0000 0.0000 0.0000 0.0000 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 0.1764 0.1922 ( 9528 PWs) bands (ev): -24.3051 -24.3050 -24.2815 -24.2814 -24.2355 -24.2354 -24.2189 -24.2189 -23.3456 -23.3455 -23.3275 -23.3274 -23.3144 -23.3144 -23.2980 -23.2979 -9.7019 -9.7018 -9.5930 -9.5928 -9.4037 -9.4036 -9.3662 -9.3661 -6.2312 -6.2296 -6.1849 -6.1837 -6.1228 -6.1210 -6.0228 -6.0202 -5.8308 -5.8274 -5.8156 -5.8148 -5.6862 -5.6808 -5.6725 -5.6669 -5.1797 -5.1733 -5.0135 -5.0063 -4.7133 -4.7101 -4.6228 -4.6197 -3.9241 -3.9220 -3.8805 -3.8785 -3.7749 -3.7702 -3.7136 -3.7099 -3.5593 -3.5439 -3.3566 -3.3387 -3.3016 -3.2909 -3.2539 -3.2422 -3.2091 -3.1977 -3.1884 -3.1758 -3.0606 -3.0551 -3.0072 -2.9992 -0.2423 -0.2414 -0.1263 -0.1258 0.9090 0.9103 0.9551 0.9561 4.8547 4.8601 4.9120 4.9159 5.4384 5.4429 5.6622 5.6667 6.3951 6.3974 6.5679 6.5713 6.9315 6.9357 7.2277 7.2328 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3528 0.0000 ( 9524 PWs) bands (ev): -24.2809 -24.2809 -24.2808 -24.2808 -24.2405 -24.2405 -24.2404 -24.2404 -23.3384 -23.3384 -23.3383 -23.3383 -23.3036 -23.3036 -23.3035 -23.3035 -9.6997 -9.6997 -9.6996 -9.6996 -9.3324 -9.3324 -9.3323 -9.3323 -6.1949 -6.1949 -6.1939 -6.1939 -6.0404 -6.0404 -6.0395 -6.0395 -5.8548 -5.8548 -5.8510 -5.8510 -5.6837 -5.6837 -5.6805 -5.6805 -5.0396 -5.0396 -5.0357 -5.0357 -4.7071 -4.7071 -4.7024 -4.7024 -3.8730 -3.8730 -3.8683 -3.8683 -3.7660 -3.7660 -3.7613 -3.7613 -3.6420 -3.6420 -3.6228 -3.6228 -3.2366 -3.2366 -3.2334 -3.2334 -3.1570 -3.1570 -3.1455 -3.1455 -2.9580 -2.9580 -2.9522 -2.9522 -0.2376 -0.2376 -0.2366 -0.2366 0.9830 0.9830 0.9833 0.9833 4.8361 4.8361 4.8459 4.8459 5.3711 5.3711 5.3726 5.3726 6.6599 6.6599 6.6628 6.6628 7.1936 7.1936 7.1996 7.1996 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3528 0.1922 ( 9546 PWs) bands (ev): -24.2710 -24.2710 -24.2710 -24.2710 -24.2508 -24.2508 -24.2508 -24.2508 -23.3296 -23.3296 -23.3295 -23.3295 -23.3119 -23.3119 -23.3118 -23.3118 -9.6661 -9.6661 -9.6660 -9.6660 -9.3672 -9.3672 -9.3671 -9.3671 -6.1641 -6.1641 -6.1618 -6.1618 -6.0796 -6.0796 -6.0766 -6.0766 -5.8610 -5.8610 -5.8587 -5.8587 -5.6932 -5.6932 -5.6911 -5.6911 -5.0054 -5.0054 -5.0020 -5.0020 -4.7643 -4.7643 -4.7601 -4.7601 -3.8539 -3.8539 -3.8494 -3.8494 -3.8059 -3.8059 -3.8015 -3.8015 -3.4676 -3.4676 -3.4454 -3.4454 -3.2699 -3.2699 -3.2516 -3.2516 -3.1881 -3.1881 -3.1753 -3.1753 -3.0041 -3.0041 -2.9960 -2.9960 -0.2271 -0.2271 -0.2265 -0.2265 0.9736 0.9736 0.9738 0.9738 4.7665 4.7665 4.7705 4.7705 5.6008 5.6008 5.6026 5.6026 6.4778 6.4778 6.4806 6.4806 7.1116 7.1116 7.1149 7.1149 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 9511 PWs) bands (ev): -24.3143 -24.3142 -24.2672 -24.2671 -24.2286 -24.2286 -24.1979 -24.1979 -23.3651 -23.3650 -23.3301 -23.3300 -23.3276 -23.3276 -23.2961 -23.2961 -9.7598 -9.7598 -9.5053 -9.5050 -9.4218 -9.4215 -9.4152 -9.4149 -6.2598 -6.2588 -6.2162 -6.2154 -6.1522 -6.1472 -6.0211 -6.0191 -5.8901 -5.8861 -5.7722 -5.7707 -5.7376 -5.7239 -5.5720 -5.5702 -5.2791 -5.2677 -4.9539 -4.9462 -4.6641 -4.6603 -4.6506 -4.6457 -3.9323 -3.9315 -3.8298 -3.8251 -3.6969 -3.6968 -3.6237 -3.6220 -3.5813 -3.5791 -3.4431 -3.4387 -3.3107 -3.2989 -3.2536 -3.2478 -3.2310 -3.2249 -3.1635 -3.1600 -3.0349 -3.0336 -2.9666 -2.9611 -0.2629 -0.2620 0.0955 0.0977 0.6818 0.6831 0.7287 0.7322 4.8730 4.8752 5.2168 5.2209 5.6510 5.6594 5.8345 5.8408 6.2010 6.2011 6.3298 6.3323 6.8006 6.8041 7.0852 7.0882 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1922 ( 9530 PWs) bands (ev): -24.3029 -24.3028 -24.2792 -24.2792 -24.2212 -24.2212 -24.2057 -24.2057 -23.3557 -23.3556 -23.3375 -23.3375 -23.3206 -23.3206 -23.3042 -23.3042 -9.6888 -9.6888 -9.5365 -9.5363 -9.4663 -9.4661 -9.4095 -9.4092 -6.2493 -6.2475 -6.1981 -6.1972 -6.1536 -6.1507 -6.0542 -6.0515 -5.8865 -5.8855 -5.8111 -5.8071 -5.6906 -5.6839 -5.6172 -5.6130 -5.2402 -5.2291 -5.0916 -5.0821 -4.6521 -4.6504 -4.6081 -4.6067 -3.8523 -3.8492 -3.8178 -3.8121 -3.6717 -3.6677 -3.6239 -3.6209 -3.5518 -3.5457 -3.3726 -3.3554 -3.3260 -3.3191 -3.2409 -3.2398 -3.2106 -3.2064 -3.1881 -3.1799 -3.0973 -3.0958 -3.0252 -3.0184 -0.1750 -0.1740 0.0040 0.0058 0.6994 0.7016 0.7230 0.7262 4.9627 4.9667 5.2247 5.2333 5.5375 5.5407 5.7002 5.7042 6.1969 6.1991 6.5866 6.5918 6.7029 6.7059 6.9982 7.0011 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1764-0.0000 ( 9519 PWs) bands (ev): -24.3023 -24.3023 -24.2579 -24.2578 -24.2412 -24.2411 -24.2083 -24.2083 -23.3595 -23.3594 -23.3341 -23.3341 -23.3233 -23.3233 -23.3005 -23.3005 -9.7428 -9.7427 -9.5831 -9.5830 -9.3987 -9.3986 -9.3785 -9.3783 -6.2517 -6.2507 -6.2076 -6.2068 -6.1428 -6.1406 -6.0027 -6.0012 -5.9370 -5.9313 -5.7528 -5.7496 -5.7112 -5.7001 -5.6340 -5.6292 -5.2094 -5.1979 -4.9120 -4.9026 -4.7961 -4.7922 -4.6210 -4.6198 -3.9083 -3.9047 -3.8140 -3.8087 -3.7022 -3.7006 -3.6292 -3.6274 -3.6057 -3.6037 -3.5017 -3.4854 -3.2979 -3.2866 -3.2502 -3.2455 -3.2160 -3.2094 -3.1581 -3.1484 -3.0116 -3.0105 -2.9564 -2.9514 -0.2563 -0.2550 -0.0126 -0.0109 0.7221 0.7237 0.7550 0.7582 4.9601 4.9652 5.0822 5.0878 5.5552 5.5613 5.9687 5.9727 6.1082 6.1144 6.5768 6.5786 6.7373 6.7405 7.2065 7.2108 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1764 0.1922 ( 9512 PWs) bands (ev): -24.2914 -24.2913 -24.2689 -24.2688 -24.2336 -24.2335 -24.2169 -24.2168 -23.3502 -23.3501 -23.3324 -23.3323 -23.3253 -23.3252 -23.3087 -23.3086 -9.6818 -9.6818 -9.5857 -9.5855 -9.4350 -9.4349 -9.3999 -9.3997 -6.2356 -6.2339 -6.1860 -6.1849 -6.1495 -6.1475 -6.0583 -6.0562 -5.8973 -5.8925 -5.7938 -5.7890 -5.7070 -5.6998 -5.6654 -5.6584 -5.1620 -5.1512 -5.0211 -5.0117 -4.7486 -4.7449 -4.6562 -4.6528 -3.8342 -3.8299 -3.7971 -3.7919 -3.7017 -3.6980 -3.6528 -3.6484 -3.5239 -3.5130 -3.3786 -3.3629 -3.3294 -3.3203 -3.2475 -3.2417 -3.2148 -3.2073 -3.1770 -3.1685 -3.0707 -3.0654 -3.0203 -3.0118 -0.1890 -0.1877 -0.0655 -0.0639 0.7257 0.7278 0.7434 0.7461 4.9887 4.9922 5.0891 5.0952 5.6730 5.6786 5.7545 5.7588 6.1952 6.1989 6.5086 6.5134 6.7802 6.7845 7.0845 7.0892 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3528 0.0000 ( 9534 PWs) bands (ev): -24.2729 -24.2729 -24.2728 -24.2728 -24.2328 -24.2328 -24.2328 -24.2328 -23.3464 -23.3464 -23.3463 -23.3463 -23.3116 -23.3116 -23.3115 -23.3115 -9.6827 -9.6827 -9.6826 -9.6826 -9.3694 -9.3694 -9.3692 -9.3692 -6.2232 -6.2232 -6.2223 -6.2223 -6.0890 -6.0890 -6.0876 -6.0876 -5.8323 -5.8323 -5.8268 -5.8268 -5.6806 -5.6806 -5.6723 -5.6723 -5.0494 -5.0494 -5.0398 -5.0398 -4.7226 -4.7226 -4.7180 -4.7180 -3.8206 -3.8206 -3.8166 -3.8166 -3.7103 -3.7103 -3.7044 -3.7044 -3.5746 -3.5746 -3.5588 -3.5588 -3.2664 -3.2664 -3.2573 -3.2573 -3.1796 -3.1796 -3.1676 -3.1676 -2.9705 -2.9705 -2.9597 -2.9597 -0.1796 -0.1796 -0.1781 -0.1781 0.7660 0.7660 0.7684 0.7684 5.0404 5.0404 5.0489 5.0489 5.6062 5.6062 5.6102 5.6102 6.4827 6.4827 6.4892 6.4892 7.0511 7.0511 7.0564 7.0564 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3528 0.1922 ( 9508 PWs) bands (ev): -24.2631 -24.2631 -24.2630 -24.2630 -24.2431 -24.2431 -24.2430 -24.2430 -23.3375 -23.3375 -23.3374 -23.3374 -23.3199 -23.3199 -23.3199 -23.3199 -9.6487 -9.6487 -9.6486 -9.6486 -9.4032 -9.4032 -9.4031 -9.4031 -6.1986 -6.1986 -6.1972 -6.1972 -6.1130 -6.1130 -6.1110 -6.1110 -5.8274 -5.8274 -5.8223 -5.8223 -5.7193 -5.7193 -5.7122 -5.7122 -5.0023 -5.0023 -4.9933 -4.9933 -4.7912 -4.7912 -4.7865 -4.7865 -3.7802 -3.7802 -3.7743 -3.7743 -3.7247 -3.7247 -3.7188 -3.7188 -3.4523 -3.4523 -3.4319 -3.4319 -3.2913 -3.2913 -3.2731 -3.2731 -3.1918 -3.1918 -3.1753 -3.1753 -3.0310 -3.0310 -3.0191 -3.0191 -0.1657 -0.1657 -0.1644 -0.1644 0.7544 0.7544 0.7566 0.7566 5.0146 5.0146 5.0187 5.0187 5.7721 5.7721 5.7766 5.7766 6.3207 6.3207 6.3272 6.3272 6.9842 6.9842 6.9882 6.9882 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 9520 PWs) bands (ev): -24.2777 -24.2777 -24.2507 -24.2507 -24.2260 -24.2260 -24.2054 -24.2053 -23.3662 -23.3661 -23.3530 -23.3529 -23.3306 -23.3305 -23.3186 -23.3186 -9.6887 -9.6886 -9.5922 -9.5919 -9.4432 -9.4427 -9.4419 -9.4414 -6.2652 -6.2644 -6.2506 -6.2500 -6.0488 -6.0444 -6.0359 -6.0339 -6.0042 -6.0013 -5.9133 -5.9116 -5.6511 -5.6389 -5.5880 -5.5835 -5.2575 -5.2471 -5.1322 -5.1300 -4.6338 -4.6269 -4.6269 -4.6183 -3.8771 -3.8711 -3.7434 -3.7334 -3.5554 -3.5527 -3.5356 -3.5302 -3.4825 -3.4811 -3.4681 -3.4641 -3.3185 -3.3007 -3.2975 -3.2872 -3.2349 -3.2257 -3.2083 -3.2010 -2.9989 -2.9930 -2.9591 -2.9517 -0.1136 -0.1118 0.2171 0.2193 0.2769 0.2810 0.5131 0.5180 5.0776 5.0845 5.2622 5.2710 5.6074 5.6122 6.0752 6.0759 6.1940 6.2019 6.4122 6.4142 6.5741 6.5775 6.6405 6.6425 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1922 ( 9519 PWs) bands (ev): -24.2681 -24.2681 -24.2518 -24.2518 -24.2271 -24.2270 -24.2139 -24.2139 -23.3571 -23.3571 -23.3447 -23.3446 -23.3387 -23.3386 -23.3268 -23.3268 -9.6358 -9.6358 -9.5647 -9.5645 -9.4977 -9.4976 -9.4634 -9.4632 -6.2306 -6.2288 -6.2068 -6.2054 -6.1363 -6.1341 -6.0905 -6.0882 -5.9553 -5.9526 -5.8926 -5.8920 -5.6785 -5.6720 -5.6366 -5.6336 -5.2173 -5.2094 -5.1488 -5.1456 -4.6951 -4.6933 -4.6544 -4.6516 -3.7299 -3.7238 -3.6759 -3.6644 -3.5676 -3.5658 -3.5421 -3.5364 -3.4707 -3.4686 -3.3735 -3.3693 -3.3420 -3.3358 -3.2716 -3.2649 -3.2310 -3.2242 -3.2102 -3.2052 -3.0647 -3.0613 -3.0312 -3.0250 -0.0207 -0.0185 0.1664 0.1693 0.3040 0.3065 0.4434 0.4473 5.1481 5.1505 5.4076 5.4085 5.4773 5.4831 5.8076 5.8095 6.2196 6.2233 6.4298 6.4327 6.5975 6.5989 6.6909 6.6939 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1764-0.0000 ( 9500 PWs) bands (ev): -24.2721 -24.2721 -24.2510 -24.2510 -24.2265 -24.2265 -24.2099 -24.2099 -23.3644 -23.3643 -23.3549 -23.3549 -23.3289 -23.3289 -23.3204 -23.3204 -9.6768 -9.6767 -9.6068 -9.6067 -9.4477 -9.4477 -9.4349 -9.4348 -6.2782 -6.2770 -6.2559 -6.2555 -6.1383 -6.1356 -6.0926 -6.0899 -5.9084 -5.9030 -5.8263 -5.8225 -5.6489 -5.6382 -5.6168 -5.6125 -5.1916 -5.1820 -5.0729 -5.0689 -4.7238 -4.7202 -4.6537 -4.6515 -3.8325 -3.8274 -3.7400 -3.7319 -3.5618 -3.5586 -3.5287 -3.5234 -3.4859 -3.4825 -3.4729 -3.4716 -3.3242 -3.3099 -3.3032 -3.2967 -3.2310 -3.2229 -3.2074 -3.2003 -3.0053 -3.0023 -2.9744 -2.9685 -0.0917 -0.0897 0.1352 0.1369 0.3078 0.3084 0.4702 0.4745 5.1918 5.1981 5.3006 5.3063 5.7979 5.8053 6.1423 6.1444 6.2455 6.2472 6.2688 6.2735 6.6107 6.6130 6.7943 6.7975 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1764 0.1922 ( 9537 PWs) bands (ev): -24.2625 -24.2625 -24.2476 -24.2476 -24.2316 -24.2316 -24.2189 -24.2189 -23.3553 -23.3553 -23.3462 -23.3462 -23.3374 -23.3373 -23.3288 -23.3288 -9.6271 -9.6271 -9.5756 -9.5754 -9.4930 -9.4929 -9.4666 -9.4665 -6.2455 -6.2438 -6.2201 -6.2190 -6.1685 -6.1665 -6.1310 -6.1286 -5.8936 -5.8876 -5.8365 -5.8314 -5.6918 -5.6856 -5.6630 -5.6583 -5.1414 -5.1337 -5.0724 -5.0677 -4.7645 -4.7606 -4.7131 -4.7091 -3.7050 -3.6991 -3.6678 -3.6581 -3.5770 -3.5743 -3.5517 -3.5483 -3.4502 -3.4449 -3.3811 -3.3764 -3.3341 -3.3247 -3.2667 -3.2611 -3.2440 -3.2391 -3.2172 -3.2108 -3.0762 -3.0726 -3.0494 -3.0429 -0.0177 -0.0153 0.1091 0.1119 0.3204 0.3229 0.4144 0.4181 5.2689 5.2709 5.3960 5.3979 5.6937 5.7001 5.8831 5.8841 6.2280 6.2323 6.3964 6.4010 6.5947 6.5978 6.7623 6.7647 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3528-0.0000 ( 9502 PWs) bands (ev): -24.2595 -24.2595 -24.2595 -24.2595 -24.2202 -24.2202 -24.2202 -24.2202 -23.3597 -23.3597 -23.3597 -23.3597 -23.3248 -23.3248 -23.3248 -23.3248 -9.6437 -9.6437 -9.6436 -9.6436 -9.4398 -9.4398 -9.4398 -9.4398 -6.2722 -6.2722 -6.2716 -6.2716 -6.1616 -6.1616 -6.1606 -6.1606 -5.7973 -5.7973 -5.7952 -5.7952 -5.6505 -5.6505 -5.6457 -5.6457 -5.0560 -5.0560 -5.0496 -5.0496 -4.7640 -4.7640 -4.7620 -4.7620 -3.7552 -3.7552 -3.7541 -3.7541 -3.5565 -3.5565 -3.5512 -3.5512 -3.4827 -3.4827 -3.4731 -3.4731 -3.3111 -3.3111 -3.3061 -3.3061 -3.2234 -3.2234 -3.2141 -3.2141 -3.0033 -3.0033 -2.9960 -2.9960 -0.0043 -0.0043 -0.0020 -0.0020 0.3777 0.3777 0.3807 0.3807 5.3514 5.3514 5.3567 5.3567 6.0238 6.0238 6.0364 6.0364 6.2724 6.2724 6.2831 6.2831 6.7796 6.7796 6.7832 6.7832 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3528 0.1922 ( 9518 PWs) bands (ev): -24.2499 -24.2499 -24.2499 -24.2499 -24.2303 -24.2303 -24.2303 -24.2303 -23.3508 -23.3508 -23.3507 -23.3507 -23.3333 -23.3333 -23.3332 -23.3332 -9.6029 -9.6029 -9.6029 -9.6029 -9.4786 -9.4786 -9.4785 -9.4785 -6.2445 -6.2445 -6.2435 -6.2435 -6.1799 -6.1799 -6.1787 -6.1787 -5.7903 -5.7903 -5.7872 -5.7872 -5.7148 -5.7148 -5.7109 -5.7109 -4.9926 -4.9926 -4.9854 -4.9854 -4.8432 -4.8432 -4.8378 -4.8378 -3.6659 -3.6659 -3.6601 -3.6601 -3.5778 -3.5778 -3.5724 -3.5724 -3.4127 -3.4127 -3.4002 -3.4002 -3.3061 -3.3061 -3.2891 -3.2891 -3.2381 -3.2381 -3.2173 -3.2173 -3.0826 -3.0826 -3.0724 -3.0724 0.0213 0.0213 0.0239 0.0239 0.3587 0.3587 0.3619 0.3619 5.4198 5.4198 5.4241 5.4241 5.9261 5.9261 5.9357 5.9357 6.2578 6.2578 6.2641 6.2641 6.7301 6.7301 6.7330 6.7330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4267 ev ! total energy = -450.88392202 Ry Harris-Foulkes estimate = -450.88392202 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -302.10027661 Ry hartree contribution = 186.31354243 Ry xc contribution = -97.31354538 Ry ewald contribution = -237.78364247 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PHF2.save init_run : 7.09s CPU 3.77s WALL ( 1 calls) electrons : 149.75s CPU 93.09s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 3.08s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 123.02s CPU 78.78s WALL ( 9 calls) sum_band : 23.67s CPU 12.60s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.07s WALL ( 10 calls) newd : 2.69s CPU 1.49s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 342 calls) cegterg : 120.38s CPU 77.42s WALL ( 162 calls) Called by sum_band: sum_band:bec : 3.09s CPU 1.56s WALL ( 162 calls) addusdens : 0.78s CPU 0.50s WALL ( 9 calls) Called by *egterg: h_psi : 82.10s CPU 48.99s WALL ( 546 calls) s_psi : 11.33s CPU 7.30s WALL ( 546 calls) g_psi : 0.10s CPU 0.05s WALL ( 366 calls) cdiaghg : 21.06s CPU 16.30s WALL ( 528 calls) cegterg:over : 3.94s CPU 3.04s WALL ( 366 calls) cegterg:upda : 2.80s CPU 1.73s WALL ( 366 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 162 calls) cdiaghg:chol : 0.75s CPU 0.60s WALL ( 528 calls) cdiaghg:inve : 0.49s CPU 0.39s WALL ( 528 calls) cdiaghg:para : 1.41s CPU 1.06s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 71.66s CPU 42.65s WALL ( 546 calls) h_psi:vnl : 10.33s CPU 6.27s WALL ( 546 calls) add_vuspsi : 5.65s CPU 3.33s WALL ( 546 calls) General routines calbec : 6.76s CPU 4.02s WALL ( 708 calls) fft : 0.74s CPU 0.38s WALL ( 294 calls) ffts : 0.12s CPU 0.06s WALL ( 76 calls) fftw : 85.88s CPU 50.03s WALL ( 212804 calls) interpolate : 0.24s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 66.78s CPU 38.92s WALL ( 213174 calls) PWSCF : 2m43.59s CPU 1m44.84s WALL This run was terminated on: 20:57:14 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=