Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:53:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 58 16 2695 1638 248 Max 82 59 17 2699 1651 251 Sum 2933 2093 593 97101 59191 8959 bravais-lattice index = 14 lattice parameter (alat) = 11.7257 a.u. unit-cell volume = 1316.7905 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 11.725750 celldm(2)= 1.000000 celldm(3)= 0.816761 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.816761 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224349 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Nb 13.00 92.90640 Nb( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083803 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083803 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083803 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083803 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083803 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083803 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083803 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083803 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2448698), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4897395), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2448698), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4897395), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2448698), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4897395), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2448698), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4897395), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2448698), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4897395), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2448698), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4897395), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 97101 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 59191 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 426, 160) NL pseudopotentials 1.33 Mb ( 213, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2697) G-vector shells 0.01 Mb ( 1304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.16 Mb ( 426, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 1.99 Mb ( 408, 2, 160) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 133.98783, renormalised to 134.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 68.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 21.6 secs total energy = -1210.21912566 Ry Harris-Foulkes estimate = -1213.26613350 Ry estimated scf accuracy < 3.56876446 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.2 secs total energy = -1210.55657080 Ry Harris-Foulkes estimate = -1219.26237778 Ry estimated scf accuracy < 27.34403284 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.2 total cpu time spent up to now is 52.5 secs total energy = -1212.88541335 Ry Harris-Foulkes estimate = -1213.39822948 Ry estimated scf accuracy < 2.13286718 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.4 secs total energy = -1212.84620838 Ry Harris-Foulkes estimate = -1213.04583754 Ry estimated scf accuracy < 0.72725350 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 2.2 total cpu time spent up to now is 74.7 secs total energy = -1212.94149583 Ry Harris-Foulkes estimate = -1212.94966042 Ry estimated scf accuracy < 0.02976626 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 5.9 total cpu time spent up to now is 91.9 secs total energy = -1212.94843533 Ry Harris-Foulkes estimate = -1212.94867899 Ry estimated scf accuracy < 0.00077031 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-07, avg # of iterations = 6.7 total cpu time spent up to now is 111.2 secs total energy = -1212.94861910 Ry Harris-Foulkes estimate = -1212.94867889 Ry estimated scf accuracy < 0.00017581 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.9 total cpu time spent up to now is 123.9 secs total energy = -1212.94863607 Ry Harris-Foulkes estimate = -1212.94867538 Ry estimated scf accuracy < 0.00014560 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.1 total cpu time spent up to now is 135.0 secs total energy = -1212.94865785 Ry Harris-Foulkes estimate = -1212.94866275 Ry estimated scf accuracy < 0.00002408 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 145.8 secs total energy = -1212.94866040 Ry Harris-Foulkes estimate = -1212.94866042 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 5.1 total cpu time spent up to now is 167.8 secs total energy = -1212.94866051 Ry Harris-Foulkes estimate = -1212.94866052 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.3 total cpu time spent up to now is 180.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7369 PWs) bands (ev): -38.2191 -38.2191 -38.1355 -38.1355 -38.1355 -38.1355 -38.1322 -38.1322 -38.0964 -38.0964 -38.0942 -38.0942 -38.0548 -38.0548 -38.0548 -38.0548 -15.8164 -15.8164 -15.8159 -15.8159 -15.7600 -15.7600 -15.7303 -15.7303 -15.6982 -15.6982 -15.6829 -15.6829 -15.6600 -15.6600 -15.4435 -15.4435 -13.8453 -13.8453 -13.8233 -13.8233 -13.7974 -13.7974 -13.7101 -13.7101 -13.6921 -13.6921 -13.6880 -13.6880 -13.6870 -13.6870 -13.6641 -13.6641 -13.6026 -13.6026 -13.5988 -13.5988 -13.5544 -13.5544 -13.4006 -13.4006 -13.3387 -13.3387 -13.3305 -13.3305 -13.2650 -13.2650 -13.1776 -13.1776 6.0344 6.0344 9.8921 9.8921 10.5352 10.5352 10.6752 10.6752 11.6209 11.6209 11.6211 11.6211 12.0565 12.0565 12.4367 12.4367 12.4547 12.4547 12.4661 12.4661 12.6882 12.6882 12.7654 12.7654 12.8953 12.8953 12.9553 12.9553 13.2496 13.2496 13.2969 13.2969 13.7387 13.7387 13.8387 13.8387 13.9093 13.9093 14.0856 14.0856 14.2151 14.2151 14.2192 14.2192 14.5188 14.5188 14.7398 14.7398 14.7984 14.7984 15.0570 15.0570 15.1631 15.1631 15.2192 15.2192 15.6416 15.6416 15.6539 15.6539 15.8562 15.8562 15.9420 15.9420 16.0593 16.0593 16.0629 16.0629 16.0973 16.0973 16.1440 16.1440 16.7752 16.7752 16.9990 16.9990 17.1198 17.1198 17.4186 17.4186 17.5069 17.5069 17.7165 17.7165 17.7920 17.7920 18.0355 18.0355 18.1147 18.1147 18.6354 18.6354 18.9759 18.9759 19.0293 19.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 7393 PWs) bands (ev): -38.2077 -38.2077 -38.1285 -38.1285 -38.1281 -38.1281 -38.1281 -38.1281 -38.1079 -38.1079 -38.0980 -38.0980 -38.0627 -38.0627 -38.0627 -38.0627 -15.8050 -15.8050 -15.8021 -15.8021 -15.7356 -15.7356 -15.7267 -15.7267 -15.7079 -15.7079 -15.6922 -15.6922 -15.6766 -15.6766 -15.4690 -15.4690 -13.8308 -13.8308 -13.8305 -13.8305 -13.7892 -13.7892 -13.7535 -13.7535 -13.7320 -13.7320 -13.6997 -13.6997 -13.6303 -13.6303 -13.6301 -13.6301 -13.5863 -13.5863 -13.5837 -13.5837 -13.5067 -13.5067 -13.4152 -13.4152 -13.3419 -13.3419 -13.3328 -13.3328 -13.2696 -13.2696 -13.2355 -13.2355 6.2485 6.2485 8.9461 8.9461 10.7515 10.7515 11.4503 11.4503 11.7034 11.7034 11.7052 11.7052 12.2215 12.2215 12.4455 12.4455 12.4612 12.4612 12.4806 12.4806 12.6402 12.6402 12.7065 12.7065 12.8838 12.8838 13.0273 13.0273 13.1991 13.1991 13.2209 13.2209 13.3521 13.3521 13.4142 13.4142 13.9376 13.9376 14.0862 14.0862 14.1461 14.1461 14.5800 14.5800 14.5960 14.5960 14.6536 14.6536 14.6726 14.6726 14.8177 14.8177 14.8626 14.8626 15.4776 15.4776 15.6391 15.6391 15.6751 15.6751 15.6919 15.6919 15.8756 15.8756 16.2725 16.2725 16.2844 16.2844 16.3139 16.3139 16.8238 16.8238 16.8635 16.8635 16.8733 16.8733 17.2575 17.2575 17.3170 17.3170 17.4874 17.4874 17.5848 17.5848 18.0358 18.0358 18.0446 18.0446 18.1048 18.1048 18.4018 18.4018 18.7835 18.7835 18.8340 18.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9992 0.9992 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4897 ( 7397 PWs) bands (ev): -38.1768 -38.1768 -38.1388 -38.1388 -38.1194 -38.1194 -38.1080 -38.1080 -38.1080 -38.1080 -38.1077 -38.1077 -38.0829 -38.0829 -38.0829 -38.0829 -15.7727 -15.7727 -15.7668 -15.7668 -15.7436 -15.7436 -15.7262 -15.7262 -15.7258 -15.7258 -15.7154 -15.7154 -15.6370 -15.6370 -15.5403 -15.5403 -13.8365 -13.8365 -13.8154 -13.8154 -13.7991 -13.7991 -13.7980 -13.7980 -13.7250 -13.7250 -13.7066 -13.7066 -13.5960 -13.5960 -13.5723 -13.5723 -13.5363 -13.5363 -13.5067 -13.5067 -13.4709 -13.4709 -13.4603 -13.4603 -13.3780 -13.3780 -13.3543 -13.3543 -13.3141 -13.3141 -13.2860 -13.2860 6.8610 6.8610 7.7966 7.7966 11.3166 11.3166 11.8029 11.8029 11.9767 11.9767 11.9841 11.9841 12.3696 12.3696 12.3868 12.3868 12.4503 12.4503 12.5185 12.5185 12.5805 12.5805 12.6525 12.6525 12.7335 12.7335 12.8694 12.8694 12.9511 12.9511 13.0375 13.0375 13.0548 13.0548 13.0953 13.0953 13.9554 13.9554 14.1190 14.1190 14.1252 14.1252 14.2636 14.2636 14.3233 14.3233 14.9898 14.9898 15.0090 15.0090 15.1963 15.1963 15.2290 15.2290 15.2698 15.2698 15.6056 15.6056 15.6848 15.6848 15.7304 15.7304 15.8008 15.8008 16.0788 16.0788 16.0907 16.0907 16.7229 16.7229 16.8561 16.8561 16.9417 16.9417 17.2524 17.2524 17.3545 17.3545 17.4306 17.4306 17.4713 17.4713 17.5323 17.5323 17.7343 17.7343 17.9968 17.9968 18.0715 18.0715 18.3241 18.3241 18.7729 18.7729 19.0857 19.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 7382 PWs) bands (ev): -38.2103 -38.2103 -38.1547 -38.1547 -38.1378 -38.1378 -38.1317 -38.1317 -38.0890 -38.0890 -38.0814 -38.0814 -38.0604 -38.0604 -38.0576 -38.0576 -15.8118 -15.8118 -15.8061 -15.8061 -15.7664 -15.7664 -15.7636 -15.7636 -15.6963 -15.6963 -15.6788 -15.6788 -15.6127 -15.6127 -15.4673 -15.4673 -13.8338 -13.8338 -13.8165 -13.8165 -13.8087 -13.8087 -13.7495 -13.7495 -13.7157 -13.7157 -13.7013 -13.7013 -13.6496 -13.6496 -13.6468 -13.6468 -13.6034 -13.6034 -13.5562 -13.5562 -13.5262 -13.5262 -13.4388 -13.4388 -13.3456 -13.3456 -13.3062 -13.3062 -13.2879 -13.2879 -13.1976 -13.1976 6.1147 6.1147 9.9563 9.9563 10.2345 10.2345 10.7400 10.7400 11.6975 11.6975 11.7706 11.7706 12.2418 12.2418 12.3063 12.3063 12.3884 12.3884 12.5010 12.5010 12.5455 12.5455 12.7307 12.7307 12.7676 12.7676 12.9472 12.9472 13.3567 13.3567 13.4624 13.4624 13.5175 13.5175 13.6747 13.6747 13.7851 13.7851 13.9254 13.9254 14.2593 14.2593 14.4855 14.4855 14.6184 14.6184 14.6733 14.6733 14.7875 14.7875 15.0836 15.0836 15.1687 15.1687 15.1896 15.1896 15.5294 15.5294 15.5384 15.5384 15.7748 15.7748 15.7893 15.7893 15.8978 15.8978 16.0738 16.0738 16.1654 16.1654 16.6678 16.6678 16.9354 16.9354 17.0452 17.0452 17.0968 17.0968 17.2771 17.2771 17.3554 17.3554 17.5869 17.5869 17.8137 17.8137 18.4894 18.4894 18.5707 18.5707 18.6350 18.6350 18.7799 18.7799 19.0802 19.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2449 ( 7399 PWs) bands (ev): -38.1992 -38.1992 -38.1471 -38.1471 -38.1324 -38.1324 -38.1279 -38.1279 -38.0990 -38.0990 -38.0853 -38.0853 -38.0683 -38.0683 -38.0648 -38.0648 -15.8012 -15.8012 -15.7919 -15.7919 -15.7656 -15.7656 -15.7367 -15.7367 -15.7050 -15.7050 -15.6890 -15.6890 -15.6303 -15.6303 -15.4917 -15.4917 -13.8409 -13.8409 -13.8079 -13.8079 -13.7908 -13.7908 -13.7646 -13.7646 -13.7413 -13.7413 -13.7081 -13.7081 -13.6288 -13.6288 -13.6032 -13.6032 -13.5825 -13.5825 -13.5569 -13.5569 -13.4973 -13.4973 -13.4422 -13.4422 -13.3515 -13.3515 -13.3149 -13.3149 -13.3051 -13.3051 -13.2393 -13.2393 6.3166 6.3166 8.9585 8.9585 10.4596 10.4596 11.6107 11.6107 11.7714 11.7714 11.8502 11.8502 12.3262 12.3262 12.3705 12.3705 12.4424 12.4424 12.4956 12.4956 12.6517 12.6517 12.7113 12.7113 12.8201 12.8201 12.9659 12.9659 13.1561 13.1561 13.2881 13.2881 13.3550 13.3550 13.4306 13.4306 13.8694 13.8694 13.8939 13.8939 14.0523 14.0523 14.3531 14.3531 14.6415 14.6415 14.7298 14.7298 14.7906 14.7906 15.0249 15.0249 15.1210 15.1210 15.3514 15.3514 15.3838 15.3838 15.4397 15.4397 15.6572 15.6572 15.7638 15.7638 16.1415 16.1415 16.2465 16.2465 16.3896 16.3896 16.6708 16.6708 16.7210 16.7210 16.8192 16.8192 17.0571 17.0571 17.4271 17.4271 17.8295 17.8295 18.0056 18.0056 18.1125 18.1125 18.2552 18.2552 18.4253 18.4253 18.5781 18.5781 18.6991 18.6991 19.1170 19.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3662 0.3662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4897 ( 7384 PWs) bands (ev): -38.1702 -38.1702 -38.1358 -38.1358 -38.1289 -38.1289 -38.1223 -38.1223 -38.1041 -38.1041 -38.0931 -38.0931 -38.0865 -38.0865 -38.0832 -38.0832 -15.7727 -15.7727 -15.7650 -15.7650 -15.7629 -15.7629 -15.7316 -15.7316 -15.7110 -15.7110 -15.6742 -15.6742 -15.6481 -15.6481 -15.5591 -15.5591 -13.8468 -13.8468 -13.8221 -13.8221 -13.7933 -13.7933 -13.7764 -13.7764 -13.7182 -13.7182 -13.6935 -13.6935 -13.5897 -13.5897 -13.5813 -13.5813 -13.5301 -13.5301 -13.5098 -13.5098 -13.4820 -13.4820 -13.4622 -13.4622 -13.3760 -13.3760 -13.3571 -13.3571 -13.3275 -13.3275 -13.2956 -13.2956 6.8998 6.8998 7.8082 7.8082 11.0751 11.0751 11.7060 11.7060 12.0718 12.0718 12.1270 12.1270 12.3438 12.3438 12.4033 12.4033 12.5002 12.5002 12.5777 12.5777 12.6407 12.6407 12.7084 12.7084 12.7806 12.7806 12.9099 12.9099 13.0129 13.0129 13.0421 13.0421 13.1717 13.1717 13.2246 13.2246 13.8381 13.8381 13.8592 13.8592 14.0621 14.0621 14.3886 14.3886 14.6067 14.6067 14.8377 14.8377 14.8858 14.8858 15.0340 15.0340 15.0875 15.0875 15.1414 15.1414 15.3273 15.3273 15.6100 15.6100 15.6884 15.6884 15.8173 15.8173 15.9136 15.9136 16.0731 16.0731 16.3951 16.3951 16.4684 16.4684 16.9618 16.9618 17.1265 17.1265 17.2069 17.2069 17.4512 17.4512 17.5303 17.5303 18.2526 18.2526 18.2943 18.2943 18.5016 18.5016 18.5959 18.5959 18.6822 18.6822 18.9075 18.9075 18.9363 18.9363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2783 0.2783 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7414 PWs) bands (ev): -38.1889 -38.1889 -38.1828 -38.1828 -38.1395 -38.1395 -38.1322 -38.1322 -38.0745 -38.0745 -38.0738 -38.0738 -38.0664 -38.0664 -38.0659 -38.0659 -15.7980 -15.7980 -15.7947 -15.7947 -15.7838 -15.7838 -15.7833 -15.7833 -15.6923 -15.6923 -15.6839 -15.6839 -15.5388 -15.5388 -15.5242 -15.5242 -13.8169 -13.8169 -13.8129 -13.8129 -13.7994 -13.7994 -13.7955 -13.7955 -13.7206 -13.7206 -13.7150 -13.7150 -13.6488 -13.6488 -13.6480 -13.6480 -13.5406 -13.5406 -13.5306 -13.5306 -13.4935 -13.4935 -13.4885 -13.4885 -13.3521 -13.3521 -13.3401 -13.3401 -13.2467 -13.2467 -13.2425 -13.2425 6.2003 6.2003 9.9919 9.9919 10.0276 10.0276 10.8047 10.8047 11.7094 11.7094 12.0470 12.0470 12.1294 12.1294 12.2362 12.2362 12.2876 12.2876 12.4639 12.4639 12.6834 12.6834 12.7187 12.7187 12.7482 12.7482 12.9448 12.9448 13.1695 13.1695 13.5054 13.5054 13.5993 13.5993 13.7129 13.7129 13.7199 13.7199 13.7402 13.7402 14.0450 14.0450 14.3710 14.3710 14.5137 14.5137 14.8259 14.8259 14.8644 14.8644 14.9891 14.9891 15.1702 15.1702 15.4000 15.4000 15.4311 15.4311 15.5697 15.5697 15.8467 15.8467 15.8945 15.8945 15.9364 15.9364 16.0248 16.0248 16.2521 16.2521 16.5362 16.5362 16.9600 16.9600 17.0521 17.0521 17.0578 17.0578 17.1346 17.1346 17.4382 17.4382 17.8040 17.8040 17.8911 17.8911 17.9848 17.9848 18.7580 18.7580 19.1229 19.1229 19.1711 19.1711 19.4142 19.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2449 ( 7384 PWs) bands (ev): -38.1792 -38.1792 -38.1734 -38.1734 -38.1344 -38.1344 -38.1284 -38.1284 -38.0828 -38.0828 -38.0820 -38.0820 -38.0717 -38.0717 -38.0716 -38.0716 -15.7919 -15.7919 -15.7900 -15.7900 -15.7665 -15.7665 -15.7606 -15.7606 -15.7000 -15.7000 -15.6926 -15.6926 -15.5607 -15.5607 -15.5453 -15.5453 -13.8390 -13.8390 -13.8059 -13.8059 -13.7746 -13.7746 -13.7718 -13.7718 -13.7521 -13.7521 -13.7303 -13.7303 -13.6193 -13.6193 -13.5931 -13.5931 -13.5507 -13.5507 -13.5302 -13.5302 -13.4886 -13.4886 -13.4700 -13.4700 -13.3625 -13.3625 -13.3561 -13.3561 -13.2796 -13.2796 -13.2586 -13.2586 6.3881 6.3881 8.9704 8.9704 10.2427 10.2427 11.8178 11.8178 11.8635 11.8635 11.8803 11.8803 12.2518 12.2518 12.3551 12.3551 12.4711 12.4711 12.5069 12.5069 12.5646 12.5646 12.7801 12.7801 12.8460 12.8460 13.0533 13.0533 13.0571 13.0571 13.3661 13.3661 13.4392 13.4392 13.4879 13.4879 13.6382 13.6382 13.6890 13.6890 13.8944 13.8944 14.1967 14.1967 14.6979 14.6979 14.7753 14.7753 14.7851 14.7851 14.9875 14.9875 15.1244 15.1244 15.3806 15.3806 15.4186 15.4186 15.6272 15.6272 15.6349 15.6349 15.7940 15.7940 15.8834 15.8834 16.2349 16.2349 16.3069 16.3069 16.4926 16.4926 16.5709 16.5709 16.7701 16.7701 17.1587 17.1587 17.6549 17.6549 17.8994 17.8994 17.9553 17.9553 18.0737 18.0737 18.2714 18.2714 18.9019 18.9019 18.9836 18.9836 19.1136 19.1136 19.3163 19.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4897 ( 7382 PWs) bands (ev): -38.1542 -38.1542 -38.1498 -38.1498 -38.1293 -38.1293 -38.1291 -38.1291 -38.0961 -38.0961 -38.0946 -38.0946 -38.0864 -38.0864 -38.0846 -38.0846 -15.7760 -15.7760 -15.7708 -15.7708 -15.7531 -15.7531 -15.7451 -15.7451 -15.6831 -15.6831 -15.6735 -15.6735 -15.6177 -15.6177 -15.6025 -15.6025 -13.8460 -13.8460 -13.8251 -13.8251 -13.7952 -13.7952 -13.7805 -13.7805 -13.6848 -13.6848 -13.6688 -13.6688 -13.6049 -13.6049 -13.5862 -13.5862 -13.5329 -13.5329 -13.5131 -13.5131 -13.4899 -13.4899 -13.4579 -13.4579 -13.3734 -13.3734 -13.3669 -13.3669 -13.3318 -13.3318 -13.3105 -13.3105 6.9391 6.9391 7.8191 7.8191 10.9331 10.9331 11.6285 11.6285 12.0507 12.0507 12.2351 12.2351 12.4054 12.4054 12.4293 12.4293 12.4851 12.4851 12.5747 12.5747 12.6452 12.6452 12.8465 12.8465 12.8916 12.8916 12.9421 12.9421 13.1093 13.1093 13.2385 13.2385 13.3604 13.3604 13.4563 13.4563 13.5056 13.5056 13.5628 13.5628 13.8972 13.8972 14.0859 14.0859 14.5399 14.5399 14.8516 14.8516 14.9201 14.9201 14.9821 14.9821 15.0235 15.0235 15.2360 15.2360 15.3439 15.3439 15.6098 15.6098 15.7011 15.7011 15.8331 15.8331 15.8729 15.8729 16.0907 16.0907 16.1709 16.1709 16.2417 16.2417 16.4727 16.4727 16.5263 16.5263 17.5860 17.5860 17.8031 17.8031 18.1201 18.1201 18.1891 18.1891 18.5870 18.5870 18.6373 18.6373 18.8845 18.8845 19.0833 19.0833 19.0999 19.0999 19.1536 19.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 7434 PWs) bands (ev): -38.2027 -38.2027 -38.1635 -38.1635 -38.1398 -38.1398 -38.1308 -38.1308 -38.0930 -38.0930 -38.0699 -38.0699 -38.0697 -38.0697 -38.0554 -38.0554 -15.8161 -15.8161 -15.7903 -15.7903 -15.7898 -15.7898 -15.7570 -15.7570 -15.6919 -15.6919 -15.6647 -15.6647 -15.6004 -15.6004 -15.4887 -15.4887 -13.8259 -13.8259 -13.8178 -13.8178 -13.8074 -13.8074 -13.7751 -13.7751 -13.7101 -13.7101 -13.6954 -13.6954 -13.6512 -13.6512 -13.6280 -13.6280 -13.5904 -13.5904 -13.5551 -13.5551 -13.5136 -13.5136 -13.4608 -13.4608 -13.3512 -13.3512 -13.3175 -13.3175 -13.2840 -13.2840 -13.2082 -13.2082 6.1789 6.1789 10.0011 10.0011 10.2519 10.2519 10.7945 10.7945 11.5037 11.5037 11.6948 11.6948 12.1945 12.1945 12.2568 12.2568 12.3897 12.3897 12.4288 12.4288 12.6007 12.6007 12.7767 12.7767 12.9614 12.9614 13.0318 13.0318 13.2390 13.2390 13.4066 13.4066 13.5214 13.5214 13.6610 13.6610 13.8223 13.8223 13.9404 13.9404 14.0464 14.0464 14.2898 14.2898 14.4637 14.4637 14.6718 14.6718 14.9528 14.9528 14.9973 14.9973 15.0660 15.0660 15.1354 15.1354 15.5525 15.5525 15.7158 15.7158 15.7452 15.7452 15.8407 15.8407 15.9349 15.9349 16.0251 16.0251 16.3073 16.3073 16.8350 16.8350 16.8882 16.8882 16.9685 16.9685 17.1930 17.1930 17.3191 17.3191 17.3675 17.3675 17.5549 17.5549 17.6721 17.6721 18.2456 18.2456 18.8620 18.8620 18.9173 18.9173 19.0872 19.0872 19.1316 19.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2449 ( 7403 PWs) bands (ev): -38.1922 -38.1922 -38.1558 -38.1558 -38.1333 -38.1333 -38.1252 -38.1252 -38.1025 -38.1025 -38.0768 -38.0768 -38.0756 -38.0756 -38.0628 -38.0628 -15.8032 -15.8032 -15.7836 -15.7836 -15.7767 -15.7767 -15.7340 -15.7340 -15.7014 -15.7014 -15.6781 -15.6781 -15.6184 -15.6184 -15.5121 -15.5121 -13.8353 -13.8353 -13.8062 -13.8062 -13.7933 -13.7933 -13.7747 -13.7747 -13.7223 -13.7223 -13.7070 -13.7070 -13.6300 -13.6300 -13.6053 -13.6053 -13.5704 -13.5704 -13.5482 -13.5482 -13.4976 -13.4976 -13.4624 -13.4624 -13.3549 -13.3549 -13.3341 -13.3341 -13.3010 -13.3010 -13.2399 -13.2399 6.3701 6.3701 8.9652 8.9652 10.4734 10.4734 11.5831 11.5831 11.7658 11.7658 11.8385 11.8385 12.2524 12.2524 12.3156 12.3156 12.4391 12.4391 12.5350 12.5350 12.6656 12.6656 12.6950 12.6950 12.8449 12.8449 13.0070 13.0070 13.1718 13.1718 13.3064 13.3064 13.3825 13.3825 13.5012 13.5012 13.8065 13.8065 13.8775 13.8775 14.0168 14.0168 14.3026 14.3026 14.4079 14.4079 14.7302 14.7302 14.8887 14.8887 15.0580 15.0580 15.0896 15.0896 15.1947 15.1947 15.2343 15.2343 15.4495 15.4495 15.7860 15.7860 15.8980 15.8980 15.9743 15.9743 16.3316 16.3316 16.3634 16.3634 16.4854 16.4854 16.5318 16.5318 16.9698 16.9698 17.1890 17.1890 17.3739 17.3739 17.7080 17.7080 18.0054 18.0054 18.0777 18.0777 18.4939 18.4939 18.6319 18.6319 18.7704 18.7704 18.9666 18.9666 19.0521 19.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.7985 0.7985 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.4897 ( 7401 PWs) bands (ev): -38.1645 -38.1645 -38.1394 -38.1394 -38.1270 -38.1270 -38.1239 -38.1239 -38.1082 -38.1082 -38.0908 -38.0908 -38.0889 -38.0889 -38.0821 -38.0821 -15.7741 -15.7741 -15.7648 -15.7648 -15.7583 -15.7583 -15.7203 -15.7203 -15.7047 -15.7047 -15.6691 -15.6691 -15.6542 -15.6542 -15.5761 -15.5761 -13.8462 -13.8462 -13.8156 -13.8156 -13.7834 -13.7834 -13.7587 -13.7587 -13.7175 -13.7175 -13.6988 -13.6988 -13.5979 -13.5979 -13.5822 -13.5822 -13.5303 -13.5303 -13.5194 -13.5194 -13.4927 -13.4927 -13.4621 -13.4621 -13.3763 -13.3763 -13.3551 -13.3551 -13.3339 -13.3339 -13.2981 -13.2981 6.9282 6.9282 7.8141 7.8141 11.0817 11.0817 11.7021 11.7021 12.0515 12.0515 12.0868 12.0868 12.3275 12.3275 12.4119 12.4119 12.5287 12.5287 12.5728 12.5728 12.6209 12.6209 12.7376 12.7376 12.8283 12.8283 12.9584 12.9584 13.0415 13.0415 13.0850 13.0850 13.2388 13.2388 13.2836 13.2836 13.8075 13.8075 13.8638 13.8638 14.0454 14.0454 14.3528 14.3528 14.5386 14.5386 14.7789 14.7789 14.8964 14.8964 14.9463 14.9463 15.0984 15.0984 15.1749 15.1749 15.2082 15.2082 15.4268 15.4268 15.5876 15.5876 15.8158 15.8158 15.9975 15.9975 16.0742 16.0742 16.1508 16.1508 16.3610 16.3610 16.8861 16.8861 16.9131 16.9131 17.1521 17.1521 17.6795 17.6795 17.7151 17.7151 18.3544 18.3544 18.4057 18.4057 18.7018 18.7018 18.7184 18.7184 18.8502 18.8502 18.9833 18.9833 19.1758 19.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8259 0.8259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 7406 PWs) bands (ev): -38.1854 -38.1854 -38.1818 -38.1818 -38.1417 -38.1417 -38.1302 -38.1302 -38.0839 -38.0839 -38.0831 -38.0831 -38.0601 -38.0601 -38.0575 -38.0575 -15.8119 -15.8119 -15.8073 -15.8073 -15.7705 -15.7705 -15.7655 -15.7655 -15.6846 -15.6846 -15.6656 -15.6656 -15.5529 -15.5529 -15.5362 -15.5362 -13.8241 -13.8241 -13.8142 -13.8142 -13.8016 -13.8016 -13.7908 -13.7908 -13.7114 -13.7114 -13.6924 -13.6924 -13.6567 -13.6567 -13.6299 -13.6299 -13.5499 -13.5499 -13.5392 -13.5392 -13.5007 -13.5007 -13.4938 -13.4938 -13.3699 -13.3699 -13.3398 -13.3398 -13.2535 -13.2535 -13.2314 -13.2314 6.2462 6.2462 10.0485 10.0485 10.2228 10.2228 10.8543 10.8543 11.5542 11.5542 11.5980 11.5980 12.1422 12.1422 12.2010 12.2010 12.3623 12.3623 12.3885 12.3885 12.5602 12.5602 12.7521 12.7521 12.7716 12.7716 12.9667 12.9667 13.4880 13.4880 13.5294 13.5294 13.6094 13.6094 13.6225 13.6225 13.7869 13.7869 13.9217 13.9217 13.9889 13.9889 14.1882 14.1882 14.2472 14.2472 14.8231 14.8231 14.8375 14.8375 14.9159 14.9159 14.9673 14.9673 15.1581 15.1581 15.4685 15.4685 15.5864 15.5864 15.9887 15.9887 15.9977 15.9977 16.0303 16.0303 16.1297 16.1297 16.4162 16.4162 16.6515 16.6515 16.7377 16.7377 16.8978 16.8978 17.2652 17.2652 17.3373 17.3373 17.4589 17.4589 17.5140 17.5140 17.9687 17.9687 18.0756 18.0756 18.7891 18.7891 18.8535 18.8535 19.1784 19.1784 19.3247 19.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0756 0.0756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2449 ( 7402 PWs) bands (ev): -38.1760 -38.1760 -38.1728 -38.1728 -38.1353 -38.1353 -38.1252 -38.1252 -38.0920 -38.0920 -38.0908 -38.0908 -38.0678 -38.0678 -38.0642 -38.0642 -15.8020 -15.8020 -15.7946 -15.7946 -15.7543 -15.7543 -15.7478 -15.7478 -15.6955 -15.6955 -15.6785 -15.6785 -15.5736 -15.5736 -15.5573 -15.5573 -13.8305 -13.8305 -13.8077 -13.8077 -13.7921 -13.7921 -13.7684 -13.7684 -13.7245 -13.7245 -13.7100 -13.7100 -13.6262 -13.6262 -13.6009 -13.6009 -13.5539 -13.5539 -13.5279 -13.5279 -13.5067 -13.5067 -13.4854 -13.4854 -13.3696 -13.3696 -13.3578 -13.3578 -13.2789 -13.2789 -13.2493 -13.2493 6.4256 6.4256 8.9718 8.9718 10.4550 10.4550 11.6315 11.6315 11.7380 11.7380 11.9638 11.9638 12.1915 12.1915 12.3261 12.3261 12.3892 12.3892 12.4535 12.4535 12.5286 12.5286 12.6681 12.6681 12.8268 12.8268 12.9713 12.9713 13.3324 13.3324 13.4099 13.4099 13.4853 13.4853 13.5302 13.5302 13.6571 13.6571 13.8243 13.8243 13.9638 13.9638 14.2318 14.2318 14.3954 14.3954 14.7354 14.7354 14.9255 14.9255 14.9856 14.9856 15.0010 15.0010 15.0493 15.0493 15.1734 15.1734 15.6577 15.6577 15.7446 15.7446 15.9560 15.9560 16.0579 16.0579 16.2210 16.2210 16.3760 16.3760 16.4663 16.4663 16.5774 16.5774 16.6895 16.6895 17.1443 17.1443 17.5857 17.5857 17.8923 17.8923 17.9315 17.9315 18.0124 18.0124 18.1744 18.1744 18.8751 18.8751 18.9385 18.9385 19.1985 19.1985 19.2332 19.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6116 0.6116 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4897 ( 7392 PWs) bands (ev): -38.1519 -38.1519 -38.1496 -38.1496 -38.1271 -38.1271 -38.1257 -38.1257 -38.1045 -38.1045 -38.0978 -38.0978 -38.0869 -38.0869 -38.0810 -38.0810 -15.7764 -15.7764 -15.7639 -15.7639 -15.7438 -15.7438 -15.7269 -15.7269 -15.6885 -15.6885 -15.6789 -15.6789 -15.6271 -15.6271 -15.6128 -15.6128 -13.8387 -13.8387 -13.8099 -13.8099 -13.7810 -13.7810 -13.7603 -13.7603 -13.6971 -13.6971 -13.6841 -13.6841 -13.6157 -13.6157 -13.5965 -13.5965 -13.5412 -13.5412 -13.5223 -13.5223 -13.4933 -13.4933 -13.4635 -13.4635 -13.3718 -13.3718 -13.3645 -13.3645 -13.3305 -13.3305 -13.3039 -13.3039 6.9568 6.9568 7.8197 7.8197 11.0875 11.0875 11.6878 11.6878 12.0394 12.0394 12.2193 12.2193 12.3060 12.3060 12.3317 12.3317 12.5215 12.5215 12.5593 12.5593 12.6256 12.6256 12.8108 12.8108 12.8980 12.8980 12.9398 12.9398 13.0552 13.0552 13.1617 13.1617 13.2093 13.2093 13.2600 13.2600 13.6662 13.6662 13.9837 13.9837 14.0559 14.0559 14.2889 14.2889 14.4964 14.4964 14.6646 14.6646 14.8325 14.8325 14.9595 14.9595 15.0336 15.0336 15.1091 15.1091 15.2930 15.2930 15.5052 15.5052 15.6853 15.6853 15.9088 15.9088 15.9387 15.9387 15.9815 15.9815 16.1536 16.1536 16.2580 16.2580 16.4074 16.4074 16.4377 16.4377 17.5432 17.5432 17.9074 17.9074 18.2194 18.2194 18.2738 18.2738 18.4009 18.4009 18.4413 18.4413 18.7830 18.7830 18.8221 18.8221 19.0454 19.0454 19.1667 19.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1352 0.1352 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7396 PWs) bands (ev): -38.1805 -38.1805 -38.1805 -38.1805 -38.1452 -38.1452 -38.1275 -38.1275 -38.0898 -38.0898 -38.0898 -38.0898 -38.0572 -38.0572 -38.0532 -38.0532 -15.8196 -15.8196 -15.8120 -15.8120 -15.7635 -15.7635 -15.7570 -15.7570 -15.6742 -15.6742 -15.6386 -15.6386 -15.5753 -15.5753 -15.5498 -15.5498 -13.8319 -13.8319 -13.8143 -13.8143 -13.8054 -13.8054 -13.7803 -13.7803 -13.7080 -13.7080 -13.6645 -13.6645 -13.6604 -13.6604 -13.6007 -13.6007 -13.5840 -13.5840 -13.5483 -13.5483 -13.5011 -13.5011 -13.4989 -13.4989 -13.3865 -13.3865 -13.3410 -13.3410 -13.2582 -13.2582 -13.2237 -13.2237 6.2938 6.2938 10.0702 10.0702 10.6117 10.6117 10.9111 10.9111 11.2484 11.2484 11.2904 11.2904 12.1089 12.1089 12.1809 12.1809 12.3242 12.3242 12.4205 12.4205 12.5256 12.5256 12.6087 12.6087 12.8016 12.8016 12.9975 12.9975 13.4759 13.4759 13.5073 13.5073 13.5186 13.5186 13.6028 13.6028 13.9764 13.9764 13.9825 13.9825 14.0022 14.0022 14.0732 14.0732 14.5408 14.5408 14.8201 14.8201 14.8274 14.8274 14.9088 14.9088 14.9166 14.9166 15.0556 15.0556 15.0662 15.0662 15.4664 15.4664 16.0574 16.0574 16.0691 16.0691 16.1753 16.1753 16.2078 16.2078 16.4466 16.4466 16.5102 16.5102 16.7479 16.7479 16.8236 16.8236 17.2451 17.2451 17.3990 17.3990 17.7362 17.7362 17.7602 17.7602 18.1214 18.1214 18.1832 18.1832 18.2910 18.2910 18.3102 18.3102 19.4239 19.4239 19.4310 19.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2449 ( 7388 PWs) bands (ev): -38.1719 -38.1719 -38.1719 -38.1719 -38.1365 -38.1365 -38.1204 -38.1204 -38.0986 -38.0986 -38.0986 -38.0986 -38.0656 -38.0656 -38.0602 -38.0602 -15.8080 -15.8080 -15.7962 -15.7962 -15.7472 -15.7472 -15.7403 -15.7403 -15.6880 -15.6880 -15.6550 -15.6550 -15.5937 -15.5937 -15.5711 -15.5711 -13.8177 -13.8177 -13.8125 -13.8125 -13.8007 -13.8007 -13.7619 -13.7619 -13.7172 -13.7172 -13.6779 -13.6779 -13.6314 -13.6314 -13.5906 -13.5906 -13.5782 -13.5782 -13.5459 -13.5459 -13.5107 -13.5107 -13.4973 -13.4973 -13.3761 -13.3761 -13.3592 -13.3592 -13.2783 -13.2783 -13.2414 -13.2414 6.4641 6.4641 8.9740 8.9740 10.8024 10.8024 11.4181 11.4181 11.4561 11.4561 12.1517 12.1517 12.1734 12.1734 12.2573 12.2573 12.3665 12.3665 12.3994 12.3994 12.4478 12.4478 12.6053 12.6053 12.8225 12.8225 12.9834 12.9834 13.3274 13.3274 13.3717 13.3717 13.3933 13.3933 13.4636 13.4636 13.7456 13.7456 14.1595 14.1595 14.1599 14.1599 14.2423 14.2423 14.5857 14.5857 14.6239 14.6239 14.6664 14.6664 14.6914 14.6914 15.0001 15.0001 15.0009 15.0009 15.1464 15.1464 15.6841 15.6841 15.6928 15.6928 16.0558 16.0558 16.1455 16.1455 16.3302 16.3302 16.3568 16.3568 16.4740 16.4740 16.6028 16.6028 16.7155 16.7155 16.7435 16.7435 17.5345 17.5345 17.9002 17.9002 17.9008 17.9008 18.1015 18.1015 18.1704 18.1704 18.6507 18.6507 18.8222 18.8222 19.3506 19.3506 19.3576 19.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.8655 0.8655 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4897 ( 7424 PWs) bands (ev): -38.1496 -38.1496 -38.1496 -38.1496 -38.1216 -38.1216 -38.1216 -38.1216 -38.1146 -38.1146 -38.1021 -38.1021 -38.0875 -38.0875 -38.0790 -38.0790 -15.7752 -15.7752 -15.7544 -15.7544 -15.7327 -15.7327 -15.7112 -15.7112 -15.6897 -15.6897 -15.6858 -15.6858 -15.6415 -15.6415 -15.6248 -15.6248 -13.8179 -13.8179 -13.8092 -13.8092 -13.7606 -13.7606 -13.7385 -13.7385 -13.6996 -13.6996 -13.6947 -13.6947 -13.6401 -13.6401 -13.6236 -13.6236 -13.5516 -13.5516 -13.5196 -13.5196 -13.4946 -13.4946 -13.4696 -13.4696 -13.3720 -13.3720 -13.3615 -13.3615 -13.3293 -13.3293 -13.2981 -13.2981 6.9745 6.9745 7.8203 7.8203 11.3193 11.3193 11.8877 11.8877 11.9229 11.9229 11.9345 11.9345 12.2840 12.2840 12.3356 12.3356 12.5170 12.5170 12.5596 12.5596 12.5930 12.5930 12.8466 12.8466 12.9193 12.9193 12.9385 12.9385 13.0410 13.0410 13.0480 13.0480 13.0874 13.0874 13.1569 13.1569 13.6324 13.6324 14.3765 14.3765 14.3843 14.3843 14.4749 14.4749 14.5436 14.5436 14.5673 14.5673 14.6990 14.6990 14.8264 14.8264 15.0439 15.0439 15.0667 15.0667 15.4135 15.4135 15.4397 15.4397 15.4677 15.4677 15.7012 15.7012 15.7616 15.7616 15.7969 15.7969 16.3067 16.3067 16.3346 16.3346 16.4653 16.4653 16.4759 16.4759 17.4477 17.4477 17.7957 17.7957 18.2900 18.2900 18.3258 18.3258 18.3349 18.3349 18.4239 18.4239 18.5656 18.5656 18.5690 18.5690 19.0281 19.0281 19.0397 19.0397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9705 0.9705 0.0022 0.0022 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.3821 ev ! total energy = -1212.94866051 Ry Harris-Foulkes estimate = -1212.94866052 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.47396101 Ry hartree contribution = 208.70851484 Ry xc contribution = -250.18794631 Ry ewald contribution = -936.99449483 Ry smearing contrib. (-TS) = -0.00077321 Ry convergence has been achieved in 12 iterations Writing output data file Nb4SiCu.save init_run : 6.39s CPU 6.66s WALL ( 1 calls) electrons : 168.53s CPU 170.49s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 5.81s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 146.36s CPU 147.90s WALL ( 12 calls) sum_band : 19.70s CPU 19.85s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.48s CPU 2.52s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.33s WALL ( 450 calls) cegterg : 140.60s CPU 141.86s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.26s CPU 3.25s WALL ( 216 calls) addusdens : 1.34s CPU 1.35s WALL ( 12 calls) Called by *egterg: h_psi : 77.87s CPU 78.63s WALL ( 946 calls) s_psi : 13.41s CPU 13.44s WALL ( 946 calls) g_psi : 0.16s CPU 0.15s WALL ( 712 calls) cdiaghg : 37.98s CPU 38.49s WALL ( 928 calls) cegterg:over : 5.70s CPU 5.70s WALL ( 712 calls) cegterg:upda : 4.58s CPU 4.64s WALL ( 712 calls) cegterg:last : 1.82s CPU 1.84s WALL ( 216 calls) cdiaghg:chol : 2.39s CPU 2.47s WALL ( 928 calls) cdiaghg:inve : 1.89s CPU 1.94s WALL ( 928 calls) cdiaghg:para : 3.37s CPU 3.41s WALL ( 1856 calls) Called by h_psi: h_psi:vloc : 57.82s CPU 58.62s WALL ( 946 calls) h_psi:vnl : 19.81s CPU 19.80s WALL ( 946 calls) add_vuspsi : 11.14s CPU 11.01s WALL ( 946 calls) General routines calbec : 11.92s CPU 12.07s WALL ( 1162 calls) fft : 0.14s CPU 0.16s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 64.87s CPU 65.73s WALL ( 436188 calls) interpolate : 0.08s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 21.91s CPU 21.95s WALL ( 436675 calls) PWSCF : 3m 0.87s CPU 3m 5.30s WALL This run was terminated on: 17:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=