Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:52: 1 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 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 41 21 6 2594 1014 151 Max 42 22 7 2599 1031 154 Sum 2957 1583 449 187007 73763 11019 bravais-lattice index = 14 lattice parameter (alat) = 10.8584 a.u. unit-cell volume = 1872.1693 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 10.858367 celldm(2)= 1.000000 celldm(3)= 1.552384 celldm(4)= 0.155327 celldm(5)= 0.155327 celldm(6)= 0.278997 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.278997 0.960292 0.000000 ) a(3) = ( 0.241127 0.181042 1.522819 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.290534 -0.123802 ) b(2) = ( 0.000000 1.041350 -0.123802 ) b(3) = ( 0.000000 0.000000 0.656677 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2188923), wk = 0.0266667 k( 3) = ( 0.0000000 0.2082700 -0.0247604), wk = 0.0266667 k( 4) = ( 0.0000000 0.2082700 0.1941319), wk = 0.0266667 k( 5) = ( 0.0000000 0.2082700 -0.2436526), wk = 0.0266667 k( 6) = ( 0.0000000 0.4165400 -0.0495207), wk = 0.0266667 k( 7) = ( 0.0000000 0.4165400 0.1693715), wk = 0.0266667 k( 8) = ( 0.0000000 0.4165400 -0.2684130), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0581068 -0.0247604), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0581068 0.1941319), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0581068 -0.2436526), wk = 0.0266667 k( 12) = ( 0.2000000 0.1501632 -0.0495207), wk = 0.0266667 k( 13) = ( 0.2000000 0.1501632 0.1693715), wk = 0.0266667 k( 14) = ( 0.2000000 0.1501632 -0.2684130), wk = 0.0266667 k( 15) = ( 0.2000000 0.3584332 -0.0742811), wk = 0.0266667 k( 16) = ( 0.2000000 0.3584332 0.1446112), wk = 0.0266667 k( 17) = ( 0.2000000 0.3584332 -0.2931734), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4746468 0.0247604), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4746468 0.2436526), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4746468 -0.1941319), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2663768 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2663768 0.2188923), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2663768 -0.2188923), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1162136 -0.0495207), wk = 0.0266667 k( 25) = ( 0.4000000 -0.1162136 0.1693715), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1162136 -0.2684130), wk = 0.0266667 k( 27) = ( 0.4000000 0.0920564 -0.0742811), wk = 0.0266667 k( 28) = ( 0.4000000 0.0920564 0.1446112), wk = 0.0266667 k( 29) = ( 0.4000000 0.0920564 -0.2931734), wk = 0.0266667 k( 30) = ( 0.4000000 0.3003264 -0.0990415), wk = 0.0266667 k( 31) = ( 0.4000000 0.3003264 0.1198508), wk = 0.0266667 k( 32) = ( 0.4000000 0.3003264 -0.3179337), wk = 0.0266667 k( 33) = ( 0.4000000 -0.5327536 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.5327536 0.2188923), wk = 0.0266667 k( 35) = ( 0.4000000 -0.5327536 -0.2188923), wk = 0.0266667 k( 36) = ( 0.4000000 -0.3244836 -0.0247604), wk = 0.0266667 k( 37) = ( 0.4000000 -0.3244836 0.1941319), wk = 0.0266667 k( 38) = ( 0.4000000 -0.3244836 -0.2436526), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 187007 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 73763 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 266, 76) NL pseudopotentials 0.40 Mb ( 133, 196) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2599) G-vector shells 0.02 Mb ( 2599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 266, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.99925, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 24.6 secs total energy = -236.49209101 Ry Harris-Foulkes estimate = -238.37174410 Ry estimated scf accuracy < 2.60293399 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.4 secs total energy = -236.53793064 Ry Harris-Foulkes estimate = -238.27274190 Ry estimated scf accuracy < 3.74662802 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.4 total cpu time spent up to now is 58.7 secs total energy = -237.36745426 Ry Harris-Foulkes estimate = -237.60874653 Ry estimated scf accuracy < 0.65405147 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs total energy = -237.46747179 Ry Harris-Foulkes estimate = -237.48314553 Ry estimated scf accuracy < 0.02945614 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 90.7 secs total energy = -237.47503840 Ry Harris-Foulkes estimate = -237.48437243 Ry estimated scf accuracy < 0.02484890 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 103.0 secs total energy = -237.47917021 Ry Harris-Foulkes estimate = -237.47959818 Ry estimated scf accuracy < 0.00094340 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 5.8 total cpu time spent up to now is 123.0 secs total energy = -237.47936665 Ry Harris-Foulkes estimate = -237.47951517 Ry estimated scf accuracy < 0.00031007 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 2.2 total cpu time spent up to now is 137.7 secs total energy = -237.47943336 Ry Harris-Foulkes estimate = -237.47945394 Ry estimated scf accuracy < 0.00005011 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 151.1 secs total energy = -237.47944303 Ry Harris-Foulkes estimate = -237.47944417 Ry estimated scf accuracy < 0.00000252 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 164.6 secs total energy = -237.47944377 Ry Harris-Foulkes estimate = -237.47944384 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 178.8 secs total energy = -237.47944382 Ry Harris-Foulkes estimate = -237.47944383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 195.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev): -17.7319 -17.7319 -17.6478 -17.6478 -17.3783 -17.3783 -17.2920 -17.2920 -17.0769 -17.0769 -16.9986 -16.9986 -13.5986 -13.5986 -13.3908 -13.3908 -8.0062 -8.0062 -7.8730 -7.8730 -7.4750 -7.4750 -6.8826 -6.8826 -5.6250 -5.6250 -4.8548 -4.8548 -4.4593 -4.4593 -4.1257 -4.1257 -3.7752 -3.7752 -3.7168 -3.7168 -3.5745 -3.5745 -3.3362 -3.3362 -3.2705 -3.2705 -3.2370 -3.2370 -3.2009 -3.2009 -3.1894 -3.1894 -3.1047 -3.1047 -3.0721 -3.0721 -3.0165 -3.0165 -2.8698 -2.8698 -2.6231 -2.6231 -2.6004 -2.6004 -1.8389 -1.8389 -1.5587 -1.5587 3.0281 3.0281 3.0921 3.0921 3.1703 3.1703 3.6447 3.6447 3.8682 3.8682 4.1410 4.1410 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 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 0.2189 ( 9262 PWs) bands (ev): -17.7135 -17.7135 -17.6677 -17.6677 -17.3796 -17.3795 -17.2921 -17.2920 -17.0741 -17.0741 -16.9990 -16.9990 -13.5518 -13.5514 -13.4405 -13.4402 -7.9802 -7.9764 -7.8842 -7.8796 -7.3570 -7.3523 -7.0591 -7.0542 -5.5470 -5.5438 -5.1904 -5.1824 -4.1153 -4.1089 -3.9070 -3.9063 -3.8300 -3.8277 -3.6418 -3.6397 -3.6158 -3.6148 -3.4195 -3.4181 -3.3163 -3.3139 -3.2715 -3.2685 -3.2522 -3.2458 -3.1761 -3.1734 -3.0718 -3.0703 -3.0387 -3.0376 -3.0039 -3.0026 -2.9532 -2.9505 -2.6904 -2.6874 -2.6049 -2.6032 -1.7990 -1.7932 -1.6476 -1.6394 3.0263 3.0320 3.1641 3.1686 3.4474 3.4651 3.6413 3.6469 3.7703 3.7886 4.1642 4.1967 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 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 0.2083-0.0248 ( 9244 PWs) bands (ev): -17.7151 -17.7150 -17.6441 -17.6439 -17.3766 -17.3765 -17.3046 -17.3045 -17.0727 -17.0726 -17.0084 -17.0084 -13.6001 -13.5997 -13.4290 -13.4287 -7.9555 -7.9544 -7.7889 -7.7829 -7.4168 -7.4127 -6.9517 -6.9501 -5.5554 -5.5526 -4.9449 -4.9403 -4.3786 -4.3773 -4.0967 -4.0953 -3.8467 -3.8447 -3.6922 -3.6908 -3.6395 -3.6392 -3.4215 -3.4190 -3.3798 -3.3754 -3.2969 -3.2904 -3.2539 -3.2515 -3.1784 -3.1743 -3.1178 -3.1160 -3.0226 -3.0200 -2.9500 -2.9483 -2.8113 -2.8084 -2.6296 -2.6266 -2.6202 -2.6194 -1.9249 -1.9189 -1.6340 -1.6313 3.0074 3.0096 3.1611 3.1643 3.3262 3.3306 3.7098 3.7132 3.9403 3.9500 4.2488 4.2573 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 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 0.2083 0.1941 ( 9225 PWs) bands (ev): -17.7028 -17.7028 -17.6568 -17.6566 -17.3774 -17.3773 -17.3053 -17.3053 -17.0705 -17.0704 -17.0090 -17.0090 -13.5639 -13.5633 -13.4664 -13.4661 -7.9444 -7.9407 -7.8045 -7.7988 -7.3028 -7.2999 -7.0865 -7.0810 -5.4824 -5.4778 -5.1230 -5.1126 -4.2466 -4.2428 -3.9311 -3.9298 -3.8592 -3.8577 -3.7376 -3.7360 -3.6350 -3.6331 -3.4832 -3.4788 -3.4201 -3.4182 -3.3180 -3.3119 -3.2231 -3.2162 -3.1923 -3.1874 -3.0970 -3.0943 -3.0258 -3.0245 -2.9401 -2.9386 -2.8267 -2.8244 -2.6747 -2.6724 -2.6230 -2.6183 -1.8979 -1.8912 -1.6651 -1.6590 3.0488 3.0508 3.1984 3.2028 3.5115 3.5200 3.7308 3.7366 3.7872 3.8019 4.1825 4.2216 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 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 0.2083-0.2437 ( 9222 PWs) bands (ev): -17.6975 -17.6974 -17.6624 -17.6622 -17.3786 -17.3785 -17.3042 -17.3042 -17.0704 -17.0703 -17.0087 -17.0087 -13.5629 -13.5625 -13.4674 -13.4670 -7.9553 -7.9531 -7.7860 -7.7789 -7.3244 -7.3195 -7.0739 -7.0708 -5.4550 -5.4478 -5.1476 -5.1391 -4.2551 -4.2507 -3.9975 -3.9958 -3.8528 -3.8509 -3.6944 -3.6929 -3.5795 -3.5784 -3.5041 -3.5018 -3.4015 -3.4004 -3.3303 -3.3294 -3.2140 -3.2124 -3.1945 -3.1911 -3.0939 -3.0920 -3.0323 -3.0308 -2.9235 -2.9204 -2.8399 -2.8368 -2.6950 -2.6912 -2.6255 -2.6224 -1.8835 -1.8765 -1.6737 -1.6705 3.0272 3.0322 3.1885 3.1917 3.5342 3.5432 3.6973 3.7101 3.8423 3.8563 4.2199 4.2431 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 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 0.4165-0.0495 ( 9226 PWs) bands (ev): -17.6877 -17.6877 -17.6344 -17.6343 -17.3752 -17.3751 -17.3270 -17.3270 -17.0600 -17.0599 -17.0301 -17.0301 -13.6011 -13.6007 -13.4897 -13.4896 -7.9344 -7.9338 -7.5734 -7.5672 -7.2756 -7.2698 -7.0963 -7.0953 -5.4403 -5.4387 -4.9807 -4.9753 -4.3123 -4.3091 -4.1936 -4.1903 -3.9282 -3.9267 -3.7936 -3.7917 -3.6147 -3.6134 -3.5492 -3.5465 -3.4637 -3.4629 -3.3392 -3.3352 -3.3060 -3.3038 -3.1870 -3.1846 -3.1104 -3.1093 -3.0314 -3.0310 -2.8698 -2.8689 -2.7342 -2.7316 -2.6507 -2.6499 -2.6333 -2.6302 -2.1006 -2.0968 -1.6616 -1.6602 3.0051 3.0062 3.2487 3.2509 3.5736 3.5788 3.8339 3.8397 4.0406 4.0524 4.2585 4.2680 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 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 0.4165 0.1694 ( 9223 PWs) bands (ev): -17.6843 -17.6842 -17.6372 -17.6371 -17.3740 -17.3739 -17.3297 -17.3296 -17.0594 -17.0593 -17.0303 -17.0302 -13.5939 -13.5935 -13.4958 -13.4957 -7.9468 -7.9461 -7.6249 -7.6214 -7.1757 -7.1671 -7.1407 -7.1297 -5.3665 -5.3638 -4.9146 -4.9043 -4.3670 -4.3624 -4.2508 -4.2480 -4.0466 -4.0455 -3.8459 -3.8433 -3.6847 -3.6823 -3.5401 -3.5380 -3.4380 -3.4369 -3.3282 -3.3248 -3.2054 -3.2042 -3.1628 -3.1601 -3.1070 -3.1049 -3.0403 -3.0385 -2.8519 -2.8509 -2.7261 -2.7258 -2.6772 -2.6749 -2.6321 -2.6284 -2.0626 -2.0593 -1.6337 -1.6323 3.0318 3.0337 3.2377 3.2411 3.5798 3.5804 3.7981 3.8047 3.9679 3.9772 4.2231 4.2440 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 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 0.4165-0.2684 ( 9238 PWs) bands (ev): -17.6817 -17.6816 -17.6398 -17.6396 -17.3762 -17.3761 -17.3279 -17.3278 -17.0595 -17.0593 -17.0300 -17.0299 -13.5933 -13.5929 -13.4964 -13.4963 -7.9543 -7.9535 -7.5984 -7.5948 -7.2463 -7.2438 -7.0850 -7.0809 -5.3354 -5.3310 -4.9438 -4.9334 -4.4118 -4.4079 -4.2364 -4.2329 -4.0244 -4.0236 -3.8585 -3.8556 -3.6545 -3.6508 -3.5548 -3.5539 -3.4271 -3.4259 -3.3078 -3.3055 -3.2091 -3.2054 -3.1752 -3.1727 -3.1019 -3.1008 -3.0272 -3.0245 -2.8752 -2.8721 -2.7376 -2.7349 -2.6729 -2.6696 -2.6380 -2.6361 -2.0571 -2.0538 -1.6345 -1.6327 3.0232 3.0269 3.2185 3.2225 3.6061 3.6088 3.8194 3.8269 4.0214 4.0320 4.1709 4.1727 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 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 = 0.2000-0.0581-0.0248 ( 9244 PWs) bands (ev): -17.7151 -17.7151 -17.6440 -17.6439 -17.3766 -17.3765 -17.3046 -17.3045 -17.0727 -17.0726 -17.0084 -17.0084 -13.6001 -13.5997 -13.4290 -13.4287 -7.9556 -7.9545 -7.7888 -7.7828 -7.4168 -7.4127 -6.9517 -6.9501 -5.5554 -5.5526 -4.9449 -4.9403 -4.3786 -4.3773 -4.0967 -4.0952 -3.8467 -3.8447 -3.6922 -3.6908 -3.6395 -3.6391 -3.4215 -3.4190 -3.3798 -3.3754 -3.2969 -3.2904 -3.2539 -3.2515 -3.1785 -3.1743 -3.1178 -3.1160 -3.0226 -3.0200 -2.9500 -2.9483 -2.8113 -2.8084 -2.6296 -2.6266 -2.6202 -2.6194 -1.9249 -1.9188 -1.6340 -1.6313 3.0074 3.0095 3.1611 3.1643 3.3262 3.3306 3.7098 3.7131 3.9403 3.9500 4.2488 4.2573 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 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 = 0.2000-0.0581 0.1941 ( 9225 PWs) bands (ev): -17.7028 -17.7028 -17.6568 -17.6566 -17.3774 -17.3773 -17.3053 -17.3053 -17.0705 -17.0704 -17.0090 -17.0090 -13.5639 -13.5633 -13.4664 -13.4662 -7.9445 -7.9408 -7.8044 -7.7987 -7.3028 -7.2999 -7.0864 -7.0810 -5.4824 -5.4778 -5.1230 -5.1126 -4.2466 -4.2428 -3.9310 -3.9298 -3.8592 -3.8577 -3.7376 -3.7360 -3.6350 -3.6331 -3.4832 -3.4788 -3.4200 -3.4182 -3.3180 -3.3119 -3.2231 -3.2162 -3.1923 -3.1874 -3.0970 -3.0943 -3.0258 -3.0245 -2.9401 -2.9386 -2.8267 -2.8244 -2.6747 -2.6724 -2.6230 -2.6183 -1.8979 -1.8912 -1.6651 -1.6590 3.0488 3.0507 3.1985 3.2028 3.5115 3.5200 3.7308 3.7366 3.7872 3.8019 4.1825 4.2216 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 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 = 0.2000-0.0581-0.2437 ( 9222 PWs) bands (ev): -17.6975 -17.6974 -17.6624 -17.6622 -17.3786 -17.3785 -17.3042 -17.3042 -17.0704 -17.0703 -17.0087 -17.0087 -13.5629 -13.5624 -13.4674 -13.4670 -7.9554 -7.9532 -7.7859 -7.7789 -7.3245 -7.3195 -7.0739 -7.0708 -5.4550 -5.4478 -5.1476 -5.1390 -4.2551 -4.2507 -3.9975 -3.9958 -3.8528 -3.8509 -3.6944 -3.6929 -3.5794 -3.5784 -3.5041 -3.5018 -3.4015 -3.4004 -3.3303 -3.3294 -3.2141 -3.2124 -3.1945 -3.1911 -3.0939 -3.0920 -3.0323 -3.0308 -2.9235 -2.9204 -2.8399 -2.8368 -2.6950 -2.6912 -2.6255 -2.6224 -1.8835 -1.8764 -1.6737 -1.6706 3.0272 3.0322 3.1885 3.1917 3.5342 3.5432 3.6973 3.7101 3.8423 3.8563 4.2199 4.2431 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 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 0.1502-0.0495 ( 9237 PWs) bands (ev): -17.7054 -17.7051 -17.6387 -17.6385 -17.3850 -17.3848 -17.3029 -17.3029 -17.0804 -17.0803 -17.0020 -17.0019 -13.6390 -13.6383 -13.4300 -13.4294 -7.8795 -7.8727 -7.7630 -7.7595 -7.4256 -7.4219 -6.8642 -6.8618 -5.5244 -5.5205 -4.8580 -4.8475 -4.4628 -4.4615 -4.1942 -4.1909 -3.9364 -3.9343 -3.7837 -3.7835 -3.6645 -3.6621 -3.5439 -3.5405 -3.3834 -3.3781 -3.3361 -3.3329 -3.2527 -3.2517 -3.2123 -3.2109 -3.0770 -3.0761 -2.9936 -2.9881 -2.8817 -2.8809 -2.7534 -2.7512 -2.6236 -2.6201 -2.5922 -2.5909 -1.9863 -1.9821 -1.6698 -1.6636 2.9752 2.9781 3.2336 3.2369 3.3982 3.4050 3.7397 3.7409 4.0268 4.0382 4.2875 4.3030 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 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 0.1502 0.1694 ( 9236 PWs) bands (ev): -17.6956 -17.6954 -17.6485 -17.6482 -17.3853 -17.3852 -17.3045 -17.3044 -17.0786 -17.0786 -17.0024 -17.0023 -13.5931 -13.5922 -13.4785 -13.4778 -7.8469 -7.8357 -7.7580 -7.7510 -7.3228 -7.3190 -7.0472 -7.0387 -5.4838 -5.4796 -5.1444 -5.1322 -4.1382 -4.1347 -3.9739 -3.9706 -3.8383 -3.8360 -3.7599 -3.7584 -3.7050 -3.7030 -3.6258 -3.6197 -3.5042 -3.5005 -3.4343 -3.4281 -3.2569 -3.2501 -3.2390 -3.2356 -3.0414 -3.0396 -2.9383 -2.9370 -2.9321 -2.9287 -2.7831 -2.7800 -2.6560 -2.6541 -2.5847 -2.5806 -1.9579 -1.9488 -1.7537 -1.7440 3.0844 3.0866 3.3388 3.3479 3.5775 3.5876 3.8307 3.8328 3.8627 3.8761 4.1198 4.1463 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 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 0.1502-0.2684 ( 9245 PWs) bands (ev): -17.6843 -17.6840 -17.6601 -17.6599 -17.3872 -17.3871 -17.3033 -17.3032 -17.0781 -17.0780 -17.0018 -17.0018 -13.5914 -13.5908 -13.4801 -13.4793 -7.8497 -7.8454 -7.7533 -7.7429 -7.3351 -7.3255 -7.0368 -7.0334 -5.4421 -5.4380 -5.1815 -5.1713 -4.1201 -4.1135 -4.0524 -4.0504 -3.8662 -3.8645 -3.7857 -3.7834 -3.6409 -3.6396 -3.6004 -3.5970 -3.4628 -3.4614 -3.3785 -3.3772 -3.3294 -3.3276 -3.2226 -3.2166 -3.0570 -3.0546 -2.9371 -2.9351 -2.8570 -2.8543 -2.8119 -2.8105 -2.7107 -2.7065 -2.5837 -2.5817 -1.9016 -1.8938 -1.8025 -1.7897 3.0341 3.0358 3.3897 3.3928 3.5467 3.5552 3.7779 3.7836 3.9421 3.9572 4.2799 4.2978 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 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 0.3584-0.0743 ( 9230 PWs) bands (ev): -17.6782 -17.6779 -17.6307 -17.6306 -17.3869 -17.3868 -17.3209 -17.3208 -17.0765 -17.0764 -17.0132 -17.0132 -13.6550 -13.6545 -13.4759 -13.4753 -7.8246 -7.8191 -7.6188 -7.6143 -7.3213 -7.3159 -6.9215 -6.9197 -5.3908 -5.3852 -4.8952 -4.8881 -4.3911 -4.3851 -4.3229 -4.3159 -3.9687 -3.9671 -3.9490 -3.9469 -3.7888 -3.7874 -3.5754 -3.5743 -3.4497 -3.4446 -3.3878 -3.3850 -3.2909 -3.2872 -3.2168 -3.2151 -3.0523 -3.0495 -2.9111 -2.9070 -2.8724 -2.8691 -2.7044 -2.7027 -2.6409 -2.6368 -2.6021 -2.5985 -2.1088 -2.1054 -1.7286 -1.7235 3.0021 3.0056 3.3089 3.3155 3.6235 3.6306 3.8758 3.8808 4.0727 4.0906 4.3852 4.3946 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 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 0.3584 0.1446 ( 9215 PWs) bands (ev): -17.6747 -17.6745 -17.6333 -17.6332 -17.3861 -17.3860 -17.3232 -17.3231 -17.0763 -17.0763 -17.0133 -17.0132 -13.6209 -13.6203 -13.5111 -13.5106 -7.8081 -7.8000 -7.6180 -7.6130 -7.2239 -7.2192 -7.0632 -7.0550 -5.3793 -5.3752 -4.9921 -4.9803 -4.3064 -4.3011 -4.2112 -4.2103 -3.9214 -3.9192 -3.8368 -3.8337 -3.7585 -3.7547 -3.7066 -3.7047 -3.6008 -3.5941 -3.4555 -3.4501 -3.2431 -3.2412 -3.2329 -3.2304 -3.0236 -3.0207 -2.9108 -2.9080 -2.8657 -2.8634 -2.6978 -2.6960 -2.6435 -2.6404 -2.6039 -2.6006 -2.0777 -2.0715 -1.7786 -1.7729 3.1103 3.1151 3.3775 3.3867 3.6847 3.6893 3.8902 3.8925 3.9733 3.9888 4.2497 4.2674 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 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 0.3584-0.2932 ( 9221 PWs) bands (ev): -17.6670 -17.6668 -17.6408 -17.6406 -17.3886 -17.3885 -17.3220 -17.3219 -17.0757 -17.0756 -17.0128 -17.0128 -13.6194 -13.6189 -13.5126 -13.5119 -7.8276 -7.8221 -7.5676 -7.5605 -7.2919 -7.2820 -7.0293 -7.0252 -5.3272 -5.3176 -5.0415 -5.0284 -4.3185 -4.3134 -4.2122 -4.2097 -3.9955 -3.9940 -3.8971 -3.8931 -3.7317 -3.7300 -3.6339 -3.6300 -3.5160 -3.5145 -3.3879 -3.3862 -3.3375 -3.3335 -3.2280 -3.2242 -3.0188 -3.0172 -2.9051 -2.9027 -2.8396 -2.8376 -2.7283 -2.7273 -2.6867 -2.6841 -2.5941 -2.5914 -2.0521 -2.0498 -1.7903 -1.7815 3.0746 3.0758 3.3786 3.3813 3.7476 3.7552 3.8924 3.9040 4.0034 4.0112 4.2685 4.2931 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 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 = 0.2000-0.4746 0.0248 ( 9206 PWs) bands (ev): -17.6675 -17.6673 -17.6362 -17.6360 -17.3709 -17.3708 -17.3411 -17.3410 -17.0586 -17.0585 -17.0345 -17.0344 -13.6091 -13.6088 -13.5214 -13.5209 -7.8033 -7.7978 -7.5771 -7.5733 -7.2581 -7.2534 -7.0873 -7.0836 -5.3320 -5.3239 -5.0523 -5.0423 -4.3209 -4.3191 -4.1521 -4.1511 -4.0309 -4.0291 -3.9034 -3.9022 -3.6575 -3.6564 -3.5742 -3.5715 -3.4944 -3.4914 -3.4060 -3.4009 -3.3397 -3.3373 -3.2616 -3.2594 -3.0033 -3.0019 -2.9090 -2.9049 -2.8702 -2.8682 -2.7371 -2.7343 -2.6694 -2.6676 -2.6333 -2.6281 -2.0964 -2.0924 -1.7915 -1.7845 3.0532 3.0574 3.2910 3.2980 3.7807 3.7856 3.9166 3.9223 4.0790 4.0855 4.2202 4.2269 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 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 = 0.2000-0.4746 0.2437 ( 9226 PWs) bands (ev): -17.6664 -17.6662 -17.6362 -17.6360 -17.3704 -17.3704 -17.3428 -17.3428 -17.0596 -17.0596 -17.0337 -17.0336 -13.5988 -13.5985 -13.5306 -13.5301 -7.8164 -7.8100 -7.6276 -7.6234 -7.1662 -7.1540 -7.1281 -7.1149 -5.2646 -5.2575 -4.9546 -4.9439 -4.4027 -4.3984 -4.2848 -4.2831 -4.0574 -4.0554 -3.8345 -3.8323 -3.7363 -3.7333 -3.6558 -3.6555 -3.5543 -3.5518 -3.4191 -3.4146 -3.2275 -3.2249 -3.1833 -3.1808 -3.0291 -3.0276 -2.9151 -2.9134 -2.8732 -2.8700 -2.7057 -2.7032 -2.6515 -2.6502 -2.6263 -2.6233 -2.0490 -2.0467 -1.7879 -1.7819 3.0987 3.1019 3.2799 3.2871 3.7579 3.7639 3.8724 3.8734 4.0562 4.0606 4.1539 4.1621 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 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 = 0.2000-0.4746-0.1941 ( 9229 PWs) bands (ev): -17.6651 -17.6649 -17.6375 -17.6374 -17.3702 -17.3702 -17.3434 -17.3433 -17.0593 -17.0593 -17.0337 -17.0336 -13.5981 -13.5978 -13.5314 -13.5308 -7.8297 -7.8240 -7.5976 -7.5924 -7.2246 -7.2193 -7.0808 -7.0751 -5.2422 -5.2340 -4.9690 -4.9617 -4.4157 -4.4133 -4.2789 -4.2782 -4.0709 -4.0693 -3.8877 -3.8860 -3.7054 -3.7044 -3.6296 -3.6288 -3.5190 -3.5176 -3.3854 -3.3833 -3.2576 -3.2534 -3.2211 -3.2194 -2.9926 -2.9900 -2.9181 -2.9164 -2.8684 -2.8647 -2.7070 -2.7059 -2.6837 -2.6819 -2.6257 -2.6214 -2.0479 -2.0427 -1.7833 -1.7744 3.0899 3.0932 3.2793 3.2831 3.7479 3.7568 3.9140 3.9193 4.0602 4.0711 4.1368 4.1497 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 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 = 0.2000-0.2664-0.0000 ( 9234 PWs) bands (ev): -17.6922 -17.6921 -17.6442 -17.6441 -17.3641 -17.3640 -17.3298 -17.3298 -17.0570 -17.0569 -17.0308 -17.0307 -13.5645 -13.5643 -13.5037 -13.5035 -7.8099 -7.8079 -7.7779 -7.7743 -7.2866 -7.2825 -7.1202 -7.1193 -5.4316 -5.4305 -5.1112 -5.1103 -4.2099 -4.2099 -3.9596 -3.9584 -3.9507 -3.9503 -3.8351 -3.8337 -3.5388 -3.5377 -3.5244 -3.5232 -3.4520 -3.4511 -3.3819 -3.3816 -3.3209 -3.3182 -3.2690 -3.2689 -3.0023 -3.0015 -2.9417 -2.9399 -2.8708 -2.8679 -2.8674 -2.8657 -2.6498 -2.6481 -2.6481 -2.6423 -1.8847 -1.8762 -1.8536 -1.8468 3.0921 3.0956 3.1652 3.1713 3.5473 3.5523 3.8539 3.8543 4.0418 4.0431 4.1451 4.1496 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 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 = 0.2000-0.2664 0.2189 ( 9242 PWs) bands (ev): -17.6819 -17.6818 -17.6541 -17.6541 -17.3660 -17.3659 -17.3294 -17.3294 -17.0553 -17.0552 -17.0317 -17.0317 -13.5494 -13.5492 -13.5177 -13.5175 -7.8348 -7.8278 -7.8054 -7.7957 -7.2290 -7.2235 -7.1415 -7.1333 -5.3097 -5.3041 -5.1024 -5.0981 -4.3525 -4.3510 -4.1646 -4.1632 -3.8468 -3.8447 -3.7391 -3.7371 -3.6762 -3.6735 -3.5746 -3.5730 -3.4185 -3.4158 -3.3586 -3.3544 -3.2607 -3.2546 -3.1896 -3.1885 -3.0162 -3.0145 -3.0001 -2.9982 -2.8717 -2.8692 -2.8249 -2.8224 -2.6765 -2.6739 -2.6354 -2.6306 -1.8692 -1.8589 -1.8062 -1.7961 3.1051 3.1097 3.1432 3.1478 3.6363 3.6429 3.8148 3.8225 3.8720 3.8829 4.1213 4.1391 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 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 = 0.2000-0.2664-0.2189 ( 9242 PWs) bands (ev): -17.6819 -17.6818 -17.6541 -17.6541 -17.3660 -17.3659 -17.3294 -17.3294 -17.0553 -17.0552 -17.0317 -17.0317 -13.5494 -13.5492 -13.5177 -13.5175 -7.8348 -7.8278 -7.8054 -7.7957 -7.2291 -7.2236 -7.1415 -7.1333 -5.3097 -5.3041 -5.1024 -5.0981 -4.3525 -4.3510 -4.1646 -4.1632 -3.8468 -3.8447 -3.7391 -3.7371 -3.6762 -3.6735 -3.5746 -3.5729 -3.4185 -3.4158 -3.3586 -3.3544 -3.2607 -3.2546 -3.1896 -3.1885 -3.0162 -3.0145 -3.0001 -2.9982 -2.8717 -2.8692 -2.8249 -2.8224 -2.6765 -2.6739 -2.6354 -2.6306 -1.8692 -1.8589 -1.8062 -1.7961 3.1051 3.1097 3.1432 3.1477 3.6363 3.6429 3.8148 3.8225 3.8720 3.8829 4.1213 4.1391 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 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 = 0.4000-0.1162-0.0495 ( 9226 PWs) bands (ev): -17.6878 -17.6877 -17.6344 -17.6343 -17.3752 -17.3751 -17.3270 -17.3269 -17.0600 -17.0599 -17.0301 -17.0301 -13.6010 -13.6006 -13.4898 -13.4896 -7.9345 -7.9339 -7.5733 -7.5671 -7.2756 -7.2699 -7.0963 -7.0953 -5.4404 -5.4387 -4.9807 -4.9753 -4.3123 -4.3091 -4.1935 -4.1903 -3.9283 -3.9267 -3.7936 -3.7917 -3.6147 -3.6134 -3.5492 -3.5465 -3.4636 -3.4629 -3.3391 -3.3352 -3.3060 -3.3038 -3.1870 -3.1846 -3.1104 -3.1093 -3.0314 -3.0310 -2.8698 -2.8689 -2.7342 -2.7316 -2.6507 -2.6499 -2.6333 -2.6302 -2.1005 -2.0967 -1.6616 -1.6602 3.0051 3.0062 3.2487 3.2509 3.5736 3.5788 3.8339 3.8397 4.0406 4.0524 4.2585 4.2680 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 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 = 0.4000-0.1162 0.1694 ( 9223 PWs) bands (ev): -17.6843 -17.6843 -17.6372 -17.6371 -17.3740 -17.3739 -17.3296 -17.3296 -17.0595 -17.0594 -17.0303 -17.0302 -13.5938 -13.5934 -13.4959 -13.4958 -7.9469 -7.9461 -7.6248 -7.6213 -7.1757 -7.1672 -7.1406 -7.1296 -5.3665 -5.3638 -4.9146 -4.9042 -4.3670 -4.3624 -4.2508 -4.2480 -4.0467 -4.0455 -3.8459 -3.8433 -3.6847 -3.6823 -3.5401 -3.5380 -3.4380 -3.4369 -3.3283 -3.3248 -3.2054 -3.2042 -3.1628 -3.1601 -3.1070 -3.1049 -3.0403 -3.0385 -2.8520 -2.8509 -2.7261 -2.7258 -2.6772 -2.6749 -2.6322 -2.6284 -2.0626 -2.0593 -1.6337 -1.6324 3.0318 3.0337 3.2377 3.2411 3.5798 3.5804 3.7981 3.8047 3.9680 3.9773 4.2231 4.2440 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 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 = 0.4000-0.1162-0.2684 ( 9238 PWs) bands (ev): -17.6817 -17.6817 -17.6397 -17.6396 -17.3762 -17.3761 -17.3278 -17.3278 -17.0595 -17.0594 -17.0300 -17.0299 -13.5932 -13.5928 -13.4965 -13.4964 -7.9544 -7.9535 -7.5983 -7.5947 -7.2463 -7.2438 -7.0849 -7.0808 -5.3354 -5.3311 -4.9438 -4.9333 -4.4118 -4.4079 -4.2363 -4.2329 -4.0244 -4.0236 -3.8585 -3.8556 -3.6545 -3.6508 -3.5548 -3.5539 -3.4271 -3.4259 -3.3078 -3.3055 -3.2091 -3.2054 -3.1752 -3.1728 -3.1019 -3.1008 -3.0272 -3.0245 -2.8752 -2.8721 -2.7376 -2.7349 -2.6729 -2.6696 -2.6380 -2.6361 -2.0571 -2.0538 -1.6345 -1.6328 3.0232 3.0269 3.2185 3.2225 3.6061 3.6087 3.8194 3.8269 4.0214 4.0320 4.1709 4.1727 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 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 0.0921-0.0743 ( 9230 PWs) bands (ev): -17.6782 -17.6780 -17.6307 -17.6305 -17.3869 -17.3868 -17.3209 -17.3208 -17.0765 -17.0764 -17.0132 -17.0132 -13.6549 -13.6544 -13.4759 -13.4754 -7.8247 -7.8191 -7.6187 -7.6142 -7.3213 -7.3159 -6.9215 -6.9197 -5.3908 -5.3853 -4.8951 -4.8881 -4.3911 -4.3851 -4.3229 -4.3159 -3.9687 -3.9671 -3.9490 -3.9469 -3.7888 -3.7874 -3.5754 -3.5743 -3.4497 -3.4446 -3.3878 -3.3850 -3.2909 -3.2872 -3.2168 -3.2151 -3.0523 -3.0495 -2.9111 -2.9071 -2.8724 -2.8691 -2.7044 -2.7026 -2.6409 -2.6368 -2.6021 -2.5985 -2.1087 -2.1054 -1.7287 -1.7236 3.0021 3.0056 3.3089 3.3155 3.6235 3.6306 3.8758 3.8808 4.0727 4.0906 4.3853 4.3947 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 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 0.0921 0.1446 ( 9215 PWs) bands (ev): -17.6747 -17.6745 -17.6333 -17.6332 -17.3861 -17.3860 -17.3232 -17.3231 -17.0763 -17.0763 -17.0133 -17.0132 -13.6208 -13.6202 -13.5111 -13.5106 -7.8082 -7.8000 -7.6180 -7.6129 -7.2239 -7.2192 -7.0632 -7.0550 -5.3794 -5.3753 -4.9921 -4.9803 -4.3063 -4.3011 -4.2112 -4.2103 -3.9214 -3.9192 -3.8368 -3.8337 -3.7585 -3.7547 -3.7066 -3.7047 -3.6008 -3.5941 -3.4555 -3.4501 -3.2431 -3.2412 -3.2329 -3.2304 -3.0236 -3.0207 -2.9108 -2.9080 -2.8657 -2.8634 -2.6978 -2.6960 -2.6435 -2.6404 -2.6039 -2.6006 -2.0776 -2.0715 -1.7787 -1.7730 3.1103 3.1151 3.3775 3.3868 3.6847 3.6893 3.8902 3.8925 3.9733 3.9888 4.2497 4.2674 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 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 0.0921-0.2932 ( 9221 PWs) bands (ev): -17.6671 -17.6669 -17.6407 -17.6406 -17.3886 -17.3885 -17.3219 -17.3219 -17.0757 -17.0756 -17.0128 -17.0128 -13.6193 -13.6189 -13.5127 -13.5120 -7.8277 -7.8222 -7.5676 -7.5604 -7.2919 -7.2821 -7.0292 -7.0252 -5.3272 -5.3177 -5.0415 -5.0284 -4.3185 -4.3134 -4.2122 -4.2097 -3.9955 -3.9940 -3.8971 -3.8931 -3.7317 -3.7300 -3.6339 -3.6300 -3.5160 -3.5145 -3.3880 -3.3862 -3.3375 -3.3335 -3.2280 -3.2242 -3.0188 -3.0172 -2.9051 -2.9027 -2.8396 -2.8377 -2.7283 -2.7273 -2.6867 -2.6841 -2.5941 -2.5915 -2.0520 -2.0498 -1.7903 -1.7816 3.0746 3.0758 3.3786 3.3813 3.7476 3.7552 3.8924 3.9040 4.0034 4.0112 4.2685 4.2931 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 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 0.3003-0.0990 ( 9191 PWs) bands (ev): -17.6542 -17.6540 -17.6253 -17.6252 -17.3965 -17.3964 -17.3269 -17.3269 -17.0841 -17.0841 -17.0082 -17.0082 -13.7021 -13.7017 -13.4912 -13.4908 -7.6799 -7.6661 -7.6334 -7.6228 -7.2481 -7.2455 -6.8304 -6.8279 -5.2287 -5.2261 -4.8393 -4.8249 -4.4542 -4.4523 -4.4116 -4.4053 -4.1778 -4.1748 -4.0833 -4.0818 -3.9761 -3.9756 -3.7283 -3.7257 -3.5018 -3.5002 -3.3894 -3.3887 -3.2677 -3.2651 -3.1940 -3.1931 -2.9498 -2.9489 -2.9143 -2.9116 -2.7872 -2.7849 -2.7103 -2.7032 -2.6581 -2.6533 -2.5335 -2.5313 -2.1676 -2.1650 -1.7986 -1.7959 3.0163 3.0178 3.3963 3.3963 3.7676 3.7687 3.9662 3.9689 4.1744 4.1830 4.4826 4.4942 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 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 0.3003 0.1199 ( 9217 PWs) bands (ev): -17.6519 -17.6518 -17.6264 -17.6262 -17.3960 -17.3959 -17.3288 -17.3287 -17.0849 -17.0849 -17.0080 -17.0079 -13.6563 -13.6557 -13.5395 -13.5391 -7.6368 -7.6121 -7.5731 -7.5494 -7.2304 -7.2207 -7.0130 -7.0021 -5.2461 -5.2429 -5.0446 -5.0322 -4.3408 -4.3384 -4.1773 -4.1756 -4.1427 -4.1405 -3.9039 -3.9030 -3.8769 -3.8729 -3.7307 -3.7293 -3.6482 -3.6419 -3.5166 -3.5129 -3.3686 -3.3660 -3.2294 -3.2290 -2.9454 -2.9396 -2.8676 -2.8664 -2.8343 -2.8312 -2.6826 -2.6792 -2.6419 -2.6380 -2.5426 -2.5409 -2.1284 -2.1174 -1.9119 -1.9025 3.1723 3.1789 3.5743 3.5842 3.7474 3.7504 4.0208 4.0240 4.0941 4.1001 4.3337 4.3430 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 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 0.3003-0.3179 ( 9210 PWs) bands (ev): -17.6415 -17.6413 -17.6363 -17.6362 -17.3980 -17.3979 -17.3283 -17.3283 -17.0841 -17.0841 -17.0077 -17.0077 -13.6552 -13.6548 -13.5406 -13.5399 -7.6318 -7.6185 -7.5734 -7.5513 -7.2365 -7.2233 -7.0045 -6.9989 -5.2013 -5.1990 -5.0856 -5.0757 -4.3190 -4.3151 -4.1734 -4.1658 -4.1252 -4.1181 -4.0474 -4.0450 -3.8682 -3.8670 -3.7581 -3.7548 -3.5175 -3.5142 -3.5013 -3.4978 -3.3854 -3.3825 -3.2247 -3.2234 -2.9520 -2.9483 -2.8964 -2.8943 -2.7623 -2.7589 -2.7115 -2.7103 -2.6877 -2.6856 -2.5314 -2.5290 -2.0980 -2.0910 -1.9342 -1.9227 3.1416 3.1449 3.6264 3.6329 3.7417 3.7449 4.0383 4.0504 4.0691 4.0717 4.3875 4.3955 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 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 = 0.4000-0.5328 0.0000 ( 9190 PWs) bands (ev): -17.6424 -17.6424 -17.6335 -17.6334 -17.3888 -17.3888 -17.3375 -17.3375 -17.0773 -17.0772 -17.0172 -17.0171 -13.6823 -13.6822 -13.5105 -13.5104 -7.6495 -7.6485 -7.6067 -7.6047 -7.2471 -7.2450 -6.9039 -6.9027 -5.1710 -5.1693 -4.9567 -4.9539 -4.4193 -4.4187 -4.3544 -4.3518 -4.1372 -4.1348 -4.1326 -4.1320 -3.8844 -3.8838 -3.6761 -3.6747 -3.5210 -3.5197 -3.3849 -3.3845 -3.3074 -3.3057 -3.2168 -3.2159 -2.9670 -2.9666 -2.8536 -2.8533 -2.7910 -2.7910 -2.7157 -2.7150 -2.7047 -2.7002 -2.5634 -2.5585 -2.1652 -2.1608 -1.8267 -1.8215 3.0438 3.0476 3.3945 3.4027 3.8392 3.8456 3.9920 3.9957 4.1693 4.1720 4.4587 4.4596 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 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 = 0.4000-0.5328 0.2189 ( 9213 PWs) bands (ev): -17.6427 -17.6427 -17.6317 -17.6317 -17.3888 -17.3887 -17.3391 -17.3390 -17.0784 -17.0783 -17.0166 -17.0165 -13.6445 -13.6442 -13.5495 -13.5492 -7.6446 -7.6344 -7.5662 -7.5553 -7.2121 -7.2043 -7.0252 -7.0184 -5.1570 -5.1522 -5.0254 -5.0190 -4.4013 -4.3994 -4.2517 -4.2471 -4.1597 -4.1550 -3.9817 -3.9806 -3.8171 -3.8138 -3.7591 -3.7567 -3.6136 -3.6119 -3.4880 -3.4854 -3.3344 -3.3320 -3.2065 -3.2056 -2.9172 -2.9142 -2.8924 -2.8910 -2.8165 -2.8144 -2.6816 -2.6803 -2.6556 -2.6530 -2.5737 -2.5701 -2.1050 -2.0958 -1.9219 -1.9114 3.1580 3.1626 3.4866 3.4942 3.8291 3.8334 3.9980 4.0063 4.1299 4.1399 4.3762 4.3825 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 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 = 0.4000-0.5328-0.2189 ( 9213 PWs) bands (ev): -17.6427 -17.6427 -17.6317 -17.6317 -17.3888 -17.3887 -17.3391 -17.3390 -17.0783 -17.0783 -17.0166 -17.0165 -13.6445 -13.6442 -13.5495 -13.5492 -7.6446 -7.6343 -7.5663 -7.5554 -7.2120 -7.2043 -7.0252 -7.0184 -5.1570 -5.1522 -5.0254 -5.0190 -4.4014 -4.3994 -4.2517 -4.2471 -4.1597 -4.1551 -3.9817 -3.9806 -3.8171 -3.8138 -3.7591 -3.7567 -3.6135 -3.6119 -3.4880 -3.4854 -3.3345 -3.3320 -3.2065 -3.2056 -2.9172 -2.9142 -2.8924 -2.8910 -2.8165 -2.8144 -2.6816 -2.6803 -2.6556 -2.6530 -2.5737 -2.5701 -2.1050 -2.0958 -1.9219 -1.9114 3.1580 3.1626 3.4867 3.4942 3.8291 3.8334 3.9980 4.0063 4.1299 4.1399 4.3762 4.3825 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 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 = 0.4000-0.3245-0.0248 ( 9206 PWs) bands (ev): -17.6675 -17.6673 -17.6362 -17.6360 -17.3709 -17.3709 -17.3411 -17.3410 -17.0586 -17.0585 -17.0345 -17.0344 -13.6090 -13.6087 -13.5214 -13.5210 -7.8034 -7.7979 -7.5770 -7.5732 -7.2581 -7.2535 -7.0873 -7.0836 -5.3321 -5.3240 -5.0522 -5.0422 -4.3209 -4.3191 -4.1521 -4.1511 -4.0309 -4.0291 -3.9035 -3.9022 -3.6575 -3.6564 -3.5742 -3.5715 -3.4943 -3.4914 -3.4060 -3.4009 -3.3397 -3.3373 -3.2616 -3.2594 -3.0033 -3.0019 -2.9090 -2.9049 -2.8702 -2.8682 -2.7371 -2.7343 -2.6694 -2.6676 -2.6333 -2.6282 -2.0964 -2.0924 -1.7916 -1.7845 3.0532 3.0574 3.2910 3.2980 3.7807 3.7855 3.9166 3.9223 4.0790 4.0855 4.2202 4.2269 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 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 = 0.4000-0.3245 0.1941 ( 9229 PWs) bands (ev): -17.6651 -17.6649 -17.6374 -17.6373 -17.3702 -17.3702 -17.3434 -17.3433 -17.0593 -17.0593 -17.0337 -17.0336 -13.5980 -13.5977 -13.5315 -13.5309 -7.8298 -7.8241 -7.5975 -7.5923 -7.2246 -7.2194 -7.0808 -7.0750 -5.2423 -5.2340 -4.9689 -4.9616 -4.4157 -4.4133 -4.2789 -4.2781 -4.0709 -4.0693 -3.8877 -3.8860 -3.7054 -3.7044 -3.6296 -3.6288 -3.5190 -3.5176 -3.3854 -3.3833 -3.2576 -3.2534 -3.2211 -3.2194 -2.9926 -2.9900 -2.9181 -2.9164 -2.8684 -2.8647 -2.7070 -2.7059 -2.6837 -2.6819 -2.6257 -2.6214 -2.0479 -2.0426 -1.7834 -1.7745 3.0899 3.0932 3.2794 3.2831 3.7479 3.7568 3.9140 3.9193 4.0602 4.0711 4.1368 4.1497 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 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 = 0.4000-0.3245-0.2437 ( 9226 PWs) bands (ev): -17.6665 -17.6663 -17.6362 -17.6360 -17.3704 -17.3704 -17.3428 -17.3427 -17.0596 -17.0596 -17.0337 -17.0336 -13.5987 -13.5984 -13.5307 -13.5302 -7.8165 -7.8101 -7.6275 -7.6234 -7.1662 -7.1540 -7.1281 -7.1149 -5.2646 -5.2575 -4.9545 -4.9438 -4.4027 -4.3984 -4.2847 -4.2831 -4.0574 -4.0554 -3.8345 -3.8323 -3.7363 -3.7333 -3.6558 -3.6555 -3.5543 -3.5518 -3.4190 -3.4146 -3.2275 -3.2249 -3.1833 -3.1808 -3.0291 -3.0276 -2.9151 -2.9134 -2.8733 -2.8700 -2.7057 -2.7032 -2.6515 -2.6502 -2.6263 -2.6234 -2.0490 -2.0467 -1.7879 -1.7820 3.0987 3.1019 3.2799 3.2871 3.7579 3.7638 3.8724 3.8734 4.0562 4.0606 4.1539 4.1621 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 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 -1.0487 ev ! total energy = -237.47944383 Ry Harris-Foulkes estimate = -237.47944383 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.56005380 Ry hartree contribution = 90.29377276 Ry xc contribution = -83.89472864 Ry ewald contribution = -105.31843415 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AsxCNx3.save init_run : 13.54s CPU 7.25s WALL ( 1 calls) electrons : 320.70s CPU 187.23s WALL ( 1 calls) Called by init_run: wfcinit : 12.42s CPU 6.53s WALL ( 1 calls) potinit : 0.33s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 279.78s CPU 165.12s WALL ( 12 calls) sum_band : 39.50s CPU 21.33s WALL ( 12 calls) v_of_rho : 0.30s CPU 0.16s WALL ( 13 calls) v_h : 0.05s CPU 0.03s WALL ( 13 calls) v_xc : 0.25s CPU 0.13s WALL ( 13 calls) newd : 0.68s CPU 0.36s WALL ( 13 calls) mix_rho : 0.24s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.26s WALL ( 950 calls) cegterg : 276.51s CPU 163.39s WALL ( 456 calls) Called by sum_band: sum_band:bec : 1.94s CPU 0.99s WALL ( 456 calls) addusdens : 0.42s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 185.10s CPU 105.41s WALL ( 1718 calls) s_psi : 6.62s CPU 3.58s WALL ( 1718 calls) g_psi : 0.21s CPU 0.10s WALL ( 1224 calls) cdiaghg : 68.23s CPU 44.37s WALL ( 1680 calls) cegterg:over : 11.34s CPU 6.67s WALL ( 1224 calls) cegterg:upda : 6.67s CPU 3.72s WALL ( 1224 calls) cegterg:last : 1.66s CPU 1.22s WALL ( 456 calls) cdiaghg:chol : 2.64s CPU 1.67s WALL ( 1680 calls) cdiaghg:inve : 1.64s CPU 1.11s WALL ( 1680 calls) cdiaghg:para : 4.11s CPU 2.80s WALL ( 3360 calls) Called by h_psi: h_psi:vloc : 166.97s CPU 95.48s WALL ( 1718 calls) h_psi:vnl : 17.79s CPU 9.75s WALL ( 1718 calls) add_vuspsi : 8.44s CPU 4.59s WALL ( 1718 calls) General routines calbec : 12.84s CPU 6.97s WALL ( 2174 calls) fft : 0.94s CPU 0.52s WALL ( 387 calls) ffts : 0.12s CPU 0.07s WALL ( 100 calls) fftw : 191.97s CPU 108.95s WALL ( 468524 calls) interpolate : 0.33s CPU 0.19s WALL ( 100 calls) Parallel routines fft_scatter : 147.70s CPU 83.18s WALL ( 469011 calls) PWSCF : 5m45.84s CPU 3m33.32s WALL This run was terminated on: 22:55:34 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=