Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 41 12 2292 824 128 Max 83 42 14 2297 834 129 Sum 5957 3017 877 165189 59749 9219 bravais-lattice index = 14 lattice parameter (alat) = 13.6506 a.u. unit-cell volume = 1214.0586 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 13.650625 celldm(2)= 1.000000 celldm(3)= 0.477290 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 0.477290 ) 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 2.095164 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3491939), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6983878), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0475818), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3491939), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6983878), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0475818), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3491939), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6983878), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0475818), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 165189 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 59749 G-vectors FFT dimensions: ( 64, 64, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 216, 136) NL pseudopotentials 0.56 Mb ( 108, 340) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2297) G-vector shells 0.01 Mb ( 1138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 216, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.41 Mb ( 340, 2, 136) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 113.98296, renormalised to 114.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -1162.75060350 Ry Harris-Foulkes estimate = -1163.25305170 Ry estimated scf accuracy < 0.65379928 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 4.2 total cpu time spent up to now is 32.2 secs total energy = -1162.67256334 Ry Harris-Foulkes estimate = -1163.75529999 Ry estimated scf accuracy < 2.99263685 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.8 total cpu time spent up to now is 40.6 secs total energy = -1163.09337635 Ry Harris-Foulkes estimate = -1163.12461537 Ry estimated scf accuracy < 0.05926965 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 4.2 total cpu time spent up to now is 50.7 secs total energy = -1163.11689925 Ry Harris-Foulkes estimate = -1163.12299069 Ry estimated scf accuracy < 0.01682958 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.8 total cpu time spent up to now is 58.7 secs total energy = -1163.11971759 Ry Harris-Foulkes estimate = -1163.11983672 Ry estimated scf accuracy < 0.00037476 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 5.3 total cpu time spent up to now is 71.1 secs total energy = -1163.11994827 Ry Harris-Foulkes estimate = -1163.12001420 Ry estimated scf accuracy < 0.00028476 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.4 total cpu time spent up to now is 76.9 secs total energy = -1163.11996530 Ry Harris-Foulkes estimate = -1163.11997087 Ry estimated scf accuracy < 0.00001710 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.9 total cpu time spent up to now is 86.9 secs total energy = -1163.11997237 Ry Harris-Foulkes estimate = -1163.11997299 Ry estimated scf accuracy < 0.00000226 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.9 total cpu time spent up to now is 93.0 secs total energy = -1163.11997240 Ry Harris-Foulkes estimate = -1163.11997255 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 3.4 total cpu time spent up to now is 102.2 secs total energy = -1163.11997254 Ry Harris-Foulkes estimate = -1163.11997255 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 108.3 secs total energy = -1163.11997253 Ry Harris-Foulkes estimate = -1163.11997254 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.5 total cpu time spent up to now is 117.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7523 PWs) bands (ev): -37.9285 -37.9285 -37.9225 -37.9225 -37.9201 -37.9201 -37.9201 -37.9201 -16.8887 -16.8887 -16.8870 -16.8870 -16.8845 -16.8845 -16.8578 -16.8578 -16.3973 -16.3973 -16.3933 -16.3933 -16.3928 -16.3928 -16.3830 -16.3830 -16.3664 -16.3664 -16.3653 -16.3653 -16.3458 -16.3458 -16.3207 -16.3207 -2.9896 -2.9896 -2.9834 -2.9834 -2.9296 -2.9296 -2.9248 -2.9248 -2.1604 -2.1604 -2.1530 -2.1530 -2.0888 -2.0888 -2.0832 -2.0832 -2.0629 -2.0629 -2.0563 -2.0563 3.4306 3.4306 5.1961 5.1961 6.8746 6.8746 6.9053 6.9053 7.1479 7.1479 7.2351 7.2351 7.7473 7.7473 7.8346 7.8346 7.9133 7.9133 7.9281 7.9281 8.0410 8.0410 8.1488 8.1488 8.1672 8.1672 8.2458 8.2458 8.3143 8.3143 8.3188 8.3188 8.4163 8.4163 8.4300 8.4300 8.4762 8.4762 8.4769 8.4769 8.5984 8.5984 8.6646 8.6646 8.7060 8.7060 8.7685 8.7685 9.0144 9.0144 9.5153 9.5153 9.9889 9.9889 10.0248 10.0248 10.6391 10.6391 12.3795 12.3795 12.3942 12.3942 12.4852 12.4852 12.5145 12.5145 12.7580 12.7580 12.7840 12.7840 13.3355 13.3355 13.4141 13.4141 13.5808 13.5808 13.5843 13.5843 13.5855 13.5855 14.2691 14.2691 14.3960 14.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3492 ( 7479 PWs) bands (ev): -37.9258 -37.9258 -37.9199 -37.9199 -37.9176 -37.9176 -37.9176 -37.9176 -16.8963 -16.8963 -16.8953 -16.8953 -16.8928 -16.8928 -16.8693 -16.8693 -16.4063 -16.4063 -16.4037 -16.4037 -16.4017 -16.4017 -16.4013 -16.4013 -16.3734 -16.3734 -16.3725 -16.3725 -16.3540 -16.3540 -16.3194 -16.3194 -2.9731 -2.9731 -2.9695 -2.9695 -2.9304 -2.9304 -2.9285 -2.9285 -2.1389 -2.1389 -2.1334 -2.1334 -2.0880 -2.0880 -2.0836 -2.0836 -2.0799 -2.0799 -2.0753 -2.0753 3.8069 3.8069 5.4474 5.4474 7.1706 7.1706 7.1932 7.1932 7.2792 7.2792 7.4303 7.4303 7.8144 7.8144 7.9174 7.9174 7.9688 7.9688 7.9734 7.9734 8.0559 8.0559 8.1323 8.1323 8.2087 8.2087 8.2386 8.2386 8.2862 8.2862 8.3483 8.3483 8.4007 8.4007 8.4501 8.4501 8.5140 8.5140 8.5617 8.5617 8.5717 8.5717 8.6590 8.6590 8.6953 8.6953 8.7682 8.7682 9.0206 9.0206 9.5539 9.5539 10.0666 10.0666 10.1233 10.1233 10.9988 10.9988 11.9547 11.9547 12.4810 12.4810 12.5026 12.5026 12.5125 12.5125 12.6013 12.6013 12.7485 12.7485 12.9981 12.9981 13.1794 13.1794 13.2056 13.2056 13.2662 13.2662 13.8568 13.8568 13.8851 13.8851 13.9525 13.9525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6984 ( 7427 PWs) bands (ev): -37.9203 -37.9203 -37.9148 -37.9148 -37.9124 -37.9124 -37.9124 -37.9124 -16.9156 -16.9156 -16.9153 -16.9153 -16.9131 -16.9131 -16.8964 -16.8964 -16.4376 -16.4376 -16.4372 -16.4372 -16.4371 -16.4371 -16.4286 -16.4286 -16.3707 -16.3707 -16.3694 -16.3694 -16.3552 -16.3552 -16.3148 -16.3148 -2.9558 -2.9558 -2.9508 -2.9508 -2.9381 -2.9381 -2.9316 -2.9316 -2.1283 -2.1283 -2.1181 -2.1181 -2.0844 -2.0844 -2.0797 -2.0797 -2.0777 -2.0777 -2.0711 -2.0711 4.8601 4.8601 6.1473 6.1473 7.3996 7.3996 7.6650 7.6650 7.7101 7.7101 7.7716 7.7716 7.8209 7.8209 7.9341 7.9341 8.0529 8.0529 8.0684 8.0684 8.1068 8.1068 8.1877 8.1877 8.2958 8.2958 8.3324 8.3324 8.3741 8.3741 8.4318 8.4318 8.5069 8.5069 8.5203 8.5203 8.6245 8.6245 8.6634 8.6634 8.6726 8.6726 8.7397 8.7397 8.8198 8.8198 8.8279 8.8279 9.0500 9.0500 9.7625 9.7625 10.0560 10.0560 10.4281 10.4281 10.5083 10.5083 11.1886 11.1886 11.8231 11.8231 11.9043 11.9043 11.9218 11.9218 12.0140 12.0140 12.0408 12.0408 12.9292 12.9292 13.2602 13.2602 13.2649 13.2649 13.4263 13.4263 13.6158 13.6158 13.6496 13.6496 13.6503 13.6503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0476 ( 7478 PWs) bands (ev): -37.9176 -37.9176 -37.9122 -37.9122 -37.9098 -37.9098 -37.9098 -37.9098 -16.9276 -16.9276 -16.9268 -16.9268 -16.9251 -16.9251 -16.9123 -16.9123 -16.4535 -16.4535 -16.4532 -16.4532 -16.4532 -16.4532 -16.4428 -16.4428 -16.3678 -16.3678 -16.3657 -16.3657 -16.3529 -16.3529 -16.3122 -16.3122 -2.9543 -2.9543 -2.9461 -2.9461 -2.9432 -2.9432 -2.9333 -2.9333 -2.1502 -2.1502 -2.1361 -2.1361 -2.0768 -2.0768 -2.0659 -2.0659 -2.0519 -2.0519 -2.0469 -2.0469 5.8683 5.8683 6.7385 6.7385 7.4258 7.4258 7.6798 7.6798 7.7685 7.7685 7.7855 7.7855 7.8518 7.8518 7.9547 7.9547 7.9813 7.9813 8.0612 8.0612 8.1160 8.1160 8.1692 8.1692 8.2358 8.2358 8.2421 8.2421 8.3604 8.3604 8.4792 8.4792 8.5142 8.5142 8.5544 8.5544 8.7152 8.7152 8.7359 8.7359 8.7461 8.7461 8.9735 8.9735 9.0834 9.0834 9.0956 9.0956 9.2865 9.2865 9.3080 9.3080 10.2262 10.2262 10.2445 10.2445 10.9137 10.9137 11.0336 11.0336 11.0826 11.0826 11.0932 11.0932 11.2120 11.2120 11.2722 11.2722 12.9198 12.9198 12.9466 12.9466 13.3075 13.3075 13.3120 13.3120 13.4212 13.4212 13.4275 13.4275 13.5385 13.5385 13.6691 13.6691 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7483 PWs) bands (ev): -37.9272 -37.9272 -37.9244 -37.9244 -37.9199 -37.9199 -37.9198 -37.9198 -16.8904 -16.8904 -16.8888 -16.8888 -16.8751 -16.8751 -16.8629 -16.8629 -16.4000 -16.4000 -16.3961 -16.3961 -16.3840 -16.3840 -16.3765 -16.3765 -16.3716 -16.3716 -16.3669 -16.3669 -16.3412 -16.3412 -16.3284 -16.3284 -2.9877 -2.9877 -2.9847 -2.9847 -2.9283 -2.9283 -2.9259 -2.9259 -2.1583 -2.1583 -2.1546 -2.1546 -2.0869 -2.0869 -2.0840 -2.0840 -2.0616 -2.0616 -2.0584 -2.0584 3.7616 3.7616 4.6223 4.6223 6.5219 6.5219 6.8875 6.8875 7.2668 7.2668 7.6435 7.6435 7.7999 7.7999 7.8162 7.8162 7.9178 7.9178 7.9626 7.9626 7.9860 7.9860 8.0497 8.0497 8.0983 8.0983 8.1890 8.1890 8.2683 8.2683 8.3608 8.3608 8.4365 8.4365 8.4438 8.4438 8.5098 8.5098 8.5573 8.5573 8.6472 8.6472 8.6685 8.6685 8.7370 8.7370 8.7537 8.7537 9.1657 9.1657 9.2361 9.2361 9.6391 9.6391 11.0404 11.0404 11.4607 11.4607 11.5221 11.5221 12.3197 12.3197 12.4243 12.4243 12.4608 12.4608 12.4885 12.4885 12.9748 12.9748 13.3455 13.3455 13.3990 13.3990 13.7596 13.7596 13.8329 13.8329 13.8550 13.8550 13.9724 13.9724 14.2188 14.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3492 ( 7479 PWs) bands (ev): -37.9245 -37.9245 -37.9218 -37.9218 -37.9173 -37.9173 -37.9172 -37.9172 -16.8982 -16.8982 -16.8969 -16.8969 -16.8844 -16.8844 -16.8738 -16.8738 -16.4090 -16.4090 -16.4056 -16.4056 -16.3990 -16.3990 -16.3937 -16.3937 -16.3777 -16.3777 -16.3749 -16.3749 -16.3449 -16.3449 -16.3279 -16.3279 -2.9721 -2.9721 -2.9704 -2.9704 -2.9302 -2.9302 -2.9285 -2.9285 -2.1374 -2.1374 -2.1348 -2.1348 -2.0864 -2.0864 -2.0834 -2.0834 -2.0799 -2.0799 -2.0770 -2.0770 4.1212 4.1212 4.9270 4.9270 6.7699 6.7699 7.0781 7.0781 7.5415 7.5415 7.7546 7.7546 7.8723 7.8723 7.8994 7.8994 7.9489 7.9489 8.0271 8.0271 8.0591 8.0591 8.0864 8.0864 8.1500 8.1500 8.1876 8.1876 8.2763 8.2763 8.3289 8.3289 8.4153 8.4153 8.4588 8.4588 8.5174 8.5174 8.5442 8.5442 8.6498 8.6498 8.6812 8.6812 8.7562 8.7562 8.8180 8.8180 9.1285 9.1285 9.2638 9.2638 9.8346 9.8346 11.0583 11.0583 11.6210 11.6210 11.6668 11.6668 12.0237 12.0237 12.1803 12.1803 12.4747 12.4747 12.4932 12.4932 12.7033 12.7033 12.9406 12.9406 13.1612 13.1612 13.4496 13.4496 13.4819 13.4819 13.6822 13.6822 13.9107 13.9107 14.0347 14.0347 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 0.9649 0.9649 0.4863 0.4863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6984 ( 7479 PWs) bands (ev): -37.9192 -37.9192 -37.9165 -37.9165 -37.9122 -37.9122 -37.9121 -37.9121 -16.9174 -16.9174 -16.9164 -16.9164 -16.9069 -16.9069 -16.8995 -16.8995 -16.4399 -16.4399 -16.4381 -16.4381 -16.4326 -16.4326 -16.4284 -16.4284 -16.3741 -16.3741 -16.3721 -16.3721 -16.3427 -16.3427 -16.3236 -16.3236 -2.9548 -2.9548 -2.9523 -2.9523 -2.9366 -2.9366 -2.9332 -2.9332 -2.1260 -2.1260 -2.1208 -2.1208 -2.0836 -2.0836 -2.0813 -2.0813 -2.0759 -2.0759 -2.0728 -2.0728 5.1175 5.1175 5.7544 5.7544 7.2494 7.2494 7.4405 7.4405 7.7999 7.7999 7.8240 7.8240 7.8819 7.8819 7.9934 7.9934 8.0305 8.0305 8.1066 8.1066 8.1549 8.1549 8.1751 8.1751 8.2839 8.2839 8.3117 8.3117 8.3336 8.3336 8.4579 8.4579 8.5207 8.5207 8.5553 8.5553 8.6036 8.6036 8.6810 8.6810 8.7126 8.7126 8.7620 8.7620 8.9049 8.9049 9.0162 9.0162 9.1442 9.1442 9.3145 9.3145 10.2111 10.2111 10.5041 10.5041 10.8499 10.8499 11.0855 11.0855 11.6889 11.6889 11.7847 11.7847 11.8155 11.8155 11.8776 11.8776 12.5345 12.5345 12.6512 12.6512 13.3407 13.3407 13.3793 13.3793 13.4269 13.4269 13.5322 13.5322 13.6867 13.6867 13.7155 13.7155 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 0.1574 0.1574 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0476 ( 7444 PWs) bands (ev): -37.9165 -37.9165 -37.9139 -37.9139 -37.9096 -37.9096 -37.9095 -37.9095 -16.9288 -16.9288 -16.9281 -16.9281 -16.9200 -16.9200 -16.9143 -16.9143 -16.4555 -16.4555 -16.4542 -16.4542 -16.4481 -16.4481 -16.4436 -16.4436 -16.3708 -16.3708 -16.3687 -16.3687 -16.3400 -16.3400 -16.3208 -16.3208 -2.9521 -2.9521 -2.9480 -2.9480 -2.9406 -2.9406 -2.9356 -2.9356 -2.1465 -2.1465 -2.1394 -2.1394 -2.0739 -2.0739 -2.0684 -2.0684 -2.0505 -2.0505 -2.0480 -2.0480 6.0366 6.0366 6.4590 6.4590 7.4090 7.4090 7.5845 7.5845 7.7345 7.7345 7.8048 7.8048 7.8640 7.8640 7.9141 7.9141 7.9400 7.9400 8.0198 8.0198 8.1724 8.1724 8.2405 8.2405 8.2628 8.2628 8.2940 8.2940 8.3756 8.3756 8.5004 8.5004 8.5728 8.5728 8.7151 8.7151 8.7904 8.7904 8.8313 8.8313 8.8486 8.8486 8.9285 8.9285 8.9903 8.9903 9.1149 9.1149 9.2495 9.2495 9.6045 9.6045 9.6664 9.6664 9.9689 9.9689 10.8639 10.8639 11.0096 11.0096 11.0941 11.0941 11.1551 11.1551 11.2787 11.2787 11.4811 11.4811 12.6993 12.6993 13.0462 13.0462 13.2725 13.2725 13.3426 13.3426 13.3733 13.3733 13.5815 13.5815 13.6588 13.6588 13.7665 13.7665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 7490 PWs) bands (ev): -37.9264 -37.9264 -37.9249 -37.9249 -37.9202 -37.9202 -37.9199 -37.9199 -16.8890 -16.8890 -16.8867 -16.8867 -16.8741 -16.8741 -16.8670 -16.8670 -16.3964 -16.3964 -16.3909 -16.3909 -16.3840 -16.3840 -16.3783 -16.3783 -16.3726 -16.3726 -16.3725 -16.3725 -16.3385 -16.3385 -16.3322 -16.3322 -2.9870 -2.9870 -2.9856 -2.9856 -2.9277 -2.9277 -2.9264 -2.9264 -2.1574 -2.1574 -2.1556 -2.1556 -2.0860 -2.0860 -2.0844 -2.0844 -2.0610 -2.0610 -2.0594 -2.0594 4.0640 4.0640 4.6277 4.6277 5.7661 5.7661 6.2179 6.2179 7.6652 7.6652 7.6947 7.6947 7.7748 7.7748 7.8759 7.8759 7.9222 7.9222 7.9377 7.9377 8.0127 8.0127 8.0878 8.0878 8.1541 8.1541 8.1918 8.1918 8.3805 8.3805 8.3885 8.3885 8.4331 8.4331 8.4578 8.4578 8.4954 8.4954 8.5368 8.5368 8.6764 8.6764 8.6827 8.6827 8.7148 8.7148 8.7375 8.7375 9.6197 9.6197 9.7459 9.7459 10.4180 10.4180 10.5033 10.5033 11.3265 11.3265 11.4204 11.4204 12.0652 12.0652 12.2680 12.2680 12.4602 12.4602 12.5044 12.5044 13.0928 13.0928 13.2167 13.2167 13.4027 13.4027 13.6317 13.6317 13.9840 13.9840 14.0805 14.0805 14.1360 14.1360 14.2029 14.2029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3492 ( 7473 PWs) bands (ev): -37.9237 -37.9237 -37.9223 -37.9223 -37.9176 -37.9176 -37.9173 -37.9173 -16.8971 -16.8971 -16.8951 -16.8951 -16.8833 -16.8833 -16.8773 -16.8773 -16.4059 -16.4059 -16.4038 -16.4038 -16.3968 -16.3968 -16.3947 -16.3947 -16.3800 -16.3800 -16.3782 -16.3782 -16.3412 -16.3412 -16.3327 -16.3327 -2.9717 -2.9717 -2.9709 -2.9709 -2.9298 -2.9298 -2.9287 -2.9287 -2.1368 -2.1368 -2.1356 -2.1356 -2.0850 -2.0850 -2.0832 -2.0832 -2.0799 -2.0799 -2.0782 -2.0782 4.4038 4.4038 4.9196 4.9196 6.0892 6.0892 6.4859 6.4859 7.7932 7.7932 7.8122 7.8122 7.8534 7.8534 7.9122 7.9122 8.0021 8.0021 8.0321 8.0321 8.0781 8.0781 8.1162 8.1162 8.2115 8.2115 8.2419 8.2419 8.3186 8.3186 8.3734 8.3734 8.3994 8.3994 8.4371 8.4371 8.5009 8.5009 8.5623 8.5623 8.6537 8.6537 8.6869 8.6869 8.7383 8.7383 8.7491 8.7491 9.6433 9.6433 9.7600 9.7600 10.4950 10.4950 10.6338 10.6338 11.3889 11.3889 11.4252 11.4252 12.0144 12.0144 12.1564 12.1564 12.3117 12.3117 12.4279 12.4279 12.8515 12.8515 13.0079 13.0079 13.0454 13.0454 13.2932 13.2932 13.4879 13.4879 13.8040 13.8040 13.9310 13.9310 14.0307 14.0307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6984 ( 7463 PWs) bands (ev): -37.9184 -37.9184 -37.9170 -37.9170 -37.9124 -37.9124 -37.9121 -37.9121 -16.9167 -16.9167 -16.9153 -16.9153 -16.9059 -16.9059 -16.9018 -16.9018 -16.4381 -16.4381 -16.4362 -16.4362 -16.4331 -16.4331 -16.4300 -16.4300 -16.3744 -16.3744 -16.3727 -16.3727 -16.3386 -16.3386 -16.3289 -16.3289 -2.9542 -2.9542 -2.9530 -2.9530 -2.9356 -2.9356 -2.9338 -2.9338 -2.1247 -2.1247 -2.1220 -2.1220 -2.0835 -2.0835 -2.0823 -2.0823 -2.0743 -2.0743 -2.0727 -2.0727 5.3380 5.3380 5.7231 5.7231 6.8309 6.8309 7.0662 7.0662 7.8329 7.8329 7.8723 7.8723 7.9732 7.9732 8.0000 8.0000 8.0705 8.0705 8.0986 8.0986 8.1513 8.1513 8.2148 8.2148 8.3070 8.3070 8.3430 8.3430 8.3568 8.3568 8.4564 8.4564 8.4788 8.4788 8.5367 8.5367 8.5741 8.5741 8.6247 8.6247 8.7109 8.7109 8.7271 8.7271 8.7529 8.7529 8.8180 8.8180 9.8074 9.8074 10.0117 10.0117 10.3594 10.3594 10.5770 10.5770 10.8905 10.8905 10.9344 10.9344 11.4211 11.4211 11.5588 11.5588 11.5797 11.5797 11.7202 11.7202 12.6939 12.6939 12.8286 12.8286 13.2999 13.2999 13.3944 13.3944 13.4041 13.4041 13.5312 13.5312 13.5929 13.5929 13.7371 13.7371 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 0.9996 0.9996 0.9983 0.9983 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-1.0476 ( 7430 PWs) bands (ev): -37.9157 -37.9157 -37.9144 -37.9144 -37.9098 -37.9098 -37.9096 -37.9096 -16.9283 -16.9283 -16.9272 -16.9272 -16.9191 -16.9191 -16.9160 -16.9160 -16.4540 -16.4540 -16.4524 -16.4524 -16.4485 -16.4485 -16.4454 -16.4454 -16.3709 -16.3709 -16.3689 -16.3689 -16.3359 -16.3359 -16.3261 -16.3261 -2.9513 -2.9513 -2.9492 -2.9492 -2.9389 -2.9389 -2.9365 -2.9365 -2.1447 -2.1447 -2.1411 -2.1411 -2.0727 -2.0727 -2.0700 -2.0700 -2.0493 -2.0493 -2.0481 -2.0481 6.1766 6.1766 6.4208 6.4208 7.2386 7.2386 7.3543 7.3543 7.7626 7.7626 7.7787 7.7787 7.8290 7.8290 7.8375 7.8375 8.0366 8.0366 8.0860 8.0860 8.2098 8.2098 8.2328 8.2328 8.2887 8.2887 8.3258 8.3258 8.4643 8.4643 8.4788 8.4788 8.5467 8.5467 8.6246 8.6246 8.7383 8.7383 8.8041 8.8041 8.9376 8.9376 8.9609 8.9609 9.0749 9.0749 9.0823 9.0823 9.1392 9.1392 9.8084 9.8084 10.1320 10.1320 10.1975 10.1975 10.6781 10.6781 10.7747 10.7747 10.7982 10.7982 11.2706 11.2706 11.3871 11.3871 11.4355 11.4355 12.2802 12.2802 12.5329 12.5329 13.3154 13.3154 13.4675 13.4675 13.5476 13.5476 13.5857 13.5857 13.6212 13.6212 13.8218 13.8218 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 0.0000 0.0000 0.0000 0.0000 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 11.6661 ev ! total energy = -1163.11997254 Ry Harris-Foulkes estimate = -1163.11997254 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.27594829 Ry hartree contribution = 271.06874429 Ry xc contribution = -340.73225404 Ry ewald contribution = -753.18010265 Ry smearing contrib. (-TS) = -0.00041184 Ry convergence has been achieved in 12 iterations Writing output data file Sc2InCu2.save init_run : 3.34s CPU 3.47s WALL ( 1 calls) electrons : 109.33s CPU 110.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.81s CPU 2.87s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 93.42s CPU 94.34s WALL ( 13 calls) sum_band : 13.70s CPU 13.85s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 2.09s CPU 2.13s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 324 calls) cegterg : 91.64s CPU 92.51s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.87s WALL ( 156 calls) addusdens : 1.27s CPU 1.27s WALL ( 13 calls) Called by *egterg: h_psi : 56.91s CPU 57.58s WALL ( 697 calls) s_psi : 4.72s CPU 4.73s WALL ( 697 calls) g_psi : 0.04s CPU 0.05s WALL ( 529 calls) cdiaghg : 25.19s CPU 25.35s WALL ( 673 calls) cegterg:over : 3.18s CPU 3.17s WALL ( 529 calls) cegterg:upda : 1.84s CPU 1.88s WALL ( 529 calls) cegterg:last : 0.74s CPU 0.71s WALL ( 156 calls) cdiaghg:chol : 1.02s CPU 1.12s WALL ( 673 calls) cdiaghg:inve : 0.86s CPU 0.87s WALL ( 673 calls) cdiaghg:para : 1.75s CPU 1.81s WALL ( 1346 calls) Called by h_psi: h_psi:vloc : 48.20s CPU 48.96s WALL ( 697 calls) h_psi:vnl : 8.62s CPU 8.54s WALL ( 697 calls) add_vuspsi : 4.66s CPU 4.64s WALL ( 697 calls) General routines calbec : 5.34s CPU 5.28s WALL ( 853 calls) fft : 0.26s CPU 0.26s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 54.72s CPU 55.58s WALL ( 280344 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 35.64s CPU 35.97s WALL ( 280845 calls) PWSCF : 1m58.78s CPU 2m 2.36s WALL This run was terminated on: 15:50:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=