Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:34: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 110 72 20 2616 1362 214 Max 111 73 21 2619 1382 217 Sum 3985 2593 749 94251 49525 7763 bravais-lattice index = 14 lattice parameter (alat) = 13.9178 a.u. unit-cell volume = 1346.7029 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 13.917832 celldm(2)= 1.000000 celldm(3)= 0.499525 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 0.499525 ) 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 2.001903 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 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 0.3336504), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6673009), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0009513), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3336504), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6673009), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0009513), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3336504), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6673009), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0009513), 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: 94251 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 49525 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 358, 132) NL pseudopotentials 0.93 Mb ( 179, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.01 Mb ( 1282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 358, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.37 Mb ( 340, 2, 132) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 109.97686, renormalised to 110.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 10.2 secs total energy = -1013.89942803 Ry Harris-Foulkes estimate = -1017.55068030 Ry estimated scf accuracy < 4.19806049 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 6.6 total cpu time spent up to now is 21.1 secs total energy = -1003.27612383 Ry Harris-Foulkes estimate = -1037.39110536 Ry estimated scf accuracy < 221.89703981 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 4.7 total cpu time spent up to now is 29.8 secs total energy = -1017.03599140 Ry Harris-Foulkes estimate = -1017.13543037 Ry estimated scf accuracy < 0.70221336 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 1.1 total cpu time spent up to now is 33.8 secs total energy = -1017.00627742 Ry Harris-Foulkes estimate = -1017.05114751 Ry estimated scf accuracy < 0.44890407 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs total energy = -1016.95124473 Ry Harris-Foulkes estimate = -1017.01279781 Ry estimated scf accuracy < 0.22860007 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 3.2 total cpu time spent up to now is 42.6 secs total energy = -1016.98160316 Ry Harris-Foulkes estimate = -1016.98320495 Ry estimated scf accuracy < 0.00537680 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-06, avg # of iterations = 6.0 total cpu time spent up to now is 52.1 secs total energy = -1016.98508724 Ry Harris-Foulkes estimate = -1016.98525313 Ry estimated scf accuracy < 0.00056070 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 2.4 total cpu time spent up to now is 56.9 secs total energy = -1016.98516052 Ry Harris-Foulkes estimate = -1016.98520516 Ry estimated scf accuracy < 0.00029806 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 1.2 total cpu time spent up to now is 60.9 secs total energy = -1016.98515209 Ry Harris-Foulkes estimate = -1016.98517406 Ry estimated scf accuracy < 0.00006110 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 3.1 total cpu time spent up to now is 66.3 secs total energy = -1016.98516504 Ry Harris-Foulkes estimate = -1016.98516743 Ry estimated scf accuracy < 0.00000886 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -1016.98516616 Ry Harris-Foulkes estimate = -1016.98516625 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 4.4 total cpu time spent up to now is 79.3 secs total energy = -1016.98516626 Ry Harris-Foulkes estimate = -1016.98516627 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.2 total cpu time spent up to now is 83.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6199 PWs) bands (ev): -30.1109 -30.1109 -30.0912 -30.0912 -30.0912 -30.0912 -30.0908 -30.0908 -11.1448 -11.1448 -11.1404 -11.1404 -11.1361 -11.1361 -11.0512 -11.0512 -9.8031 -9.8031 -9.7982 -9.7982 -9.7884 -9.7884 -9.6582 -9.6582 -9.6042 -9.6042 -9.6012 -9.6012 -9.5810 -9.5810 -9.5781 -9.5781 -2.5408 -2.5408 -2.5312 -2.5312 -2.4864 -2.4864 -2.4749 -2.4749 -1.7075 -1.7075 -1.6970 -1.6970 -1.6489 -1.6489 -1.6385 -1.6385 -1.6341 -1.6341 -1.6201 -1.6201 4.4468 4.4468 6.1549 6.1549 8.0309 8.0309 8.0588 8.0588 8.4182 8.4182 8.8657 8.8657 9.4527 9.4527 9.6544 9.6544 9.6945 9.6945 9.8449 9.8449 9.8524 9.8524 9.8709 9.8709 9.8986 9.8986 10.1017 10.1017 10.2643 10.2643 10.3925 10.3925 10.4240 10.4240 10.4362 10.4362 10.4953 10.4953 10.5005 10.5005 10.7083 10.7083 10.8322 10.8322 10.8755 10.8755 10.9777 10.9777 11.2179 11.2179 11.3605 11.3605 11.6366 11.6366 11.7086 11.7086 11.8600 11.8600 13.0088 13.0088 13.4187 13.4187 13.5083 13.5083 13.7502 13.7502 13.7899 13.7899 14.0739 14.0739 14.3981 14.3981 14.6169 14.6169 14.7195 14.7195 14.7507 14.7507 14.7645 14.7645 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 k = 0.0000 0.0000 0.3337 ( 6195 PWs) bands (ev): -30.1065 -30.1065 -30.0871 -30.0871 -30.0871 -30.0871 -30.0867 -30.0867 -11.1551 -11.1551 -11.1493 -11.1493 -11.1471 -11.1471 -11.0686 -11.0686 -9.7982 -9.7982 -9.7935 -9.7935 -9.7853 -9.7853 -9.6880 -9.6880 -9.6471 -9.6471 -9.6419 -9.6419 -9.6260 -9.6260 -9.5931 -9.5931 -2.5288 -2.5288 -2.5248 -2.5248 -2.4844 -2.4844 -2.4799 -2.4799 -1.6886 -1.6886 -1.6827 -1.6827 -1.6547 -1.6547 -1.6525 -1.6525 -1.6299 -1.6299 -1.6237 -1.6237 4.8159 4.8159 6.2924 6.2924 8.3377 8.3377 8.3659 8.3659 8.6799 8.6799 8.8532 8.8532 9.5442 9.5442 9.7836 9.7836 9.7948 9.7948 9.8631 9.8631 9.9396 9.9396 9.9737 9.9737 9.9928 9.9928 10.1677 10.1677 10.2313 10.2313 10.3076 10.3076 10.3801 10.3801 10.4292 10.4292 10.5112 10.5112 10.5400 10.5400 10.6070 10.6070 10.8190 10.8190 10.8460 10.8460 10.9980 10.9980 11.1933 11.1933 11.3456 11.3456 11.5208 11.5208 11.5738 11.5738 12.2020 12.2020 12.7730 12.7730 13.2947 13.2947 13.3169 13.3169 13.3198 13.3198 13.6202 13.6202 13.6469 13.6469 14.2951 14.2951 14.3254 14.3254 14.3301 14.3301 14.6227 14.6227 15.2127 15.2127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6673 ( 6206 PWs) bands (ev): -30.0975 -30.0975 -30.0788 -30.0788 -30.0788 -30.0788 -30.0785 -30.0785 -11.1790 -11.1790 -11.1724 -11.1724 -11.1710 -11.1710 -11.1080 -11.1080 -9.8035 -9.8035 -9.8008 -9.8008 -9.7965 -9.7965 -9.7667 -9.7667 -9.7088 -9.7088 -9.7011 -9.7011 -9.6973 -9.6973 -9.5919 -9.5919 -2.5182 -2.5182 -2.5068 -2.5068 -2.4912 -2.4912 -2.4797 -2.4797 -1.6825 -1.6825 -1.6667 -1.6667 -1.6509 -1.6509 -1.6445 -1.6445 -1.6299 -1.6299 -1.6192 -1.6192 5.8250 5.8250 6.6489 6.6489 8.6863 8.6863 8.8874 8.8874 8.9293 8.9293 9.2380 9.2380 9.5433 9.5433 9.7747 9.7747 9.8068 9.8068 9.8093 9.8093 10.0090 10.0090 10.0983 10.0983 10.2442 10.2442 10.2834 10.2834 10.3206 10.3206 10.4000 10.4000 10.5363 10.5363 10.5486 10.5486 10.5920 10.5920 10.6356 10.6356 10.7034 10.7034 10.8166 10.8166 10.8517 10.8517 10.9308 10.9308 10.9585 10.9585 11.2665 11.2665 11.3689 11.3689 11.4696 11.4696 11.4816 11.4816 11.9080 11.9080 12.8850 12.8850 12.8960 12.8960 12.9349 12.9349 12.9474 12.9474 13.3602 13.3602 13.9643 13.9643 14.4012 14.4012 14.4046 14.4046 14.8705 14.8705 15.0632 15.0632 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0010 ( 6206 PWs) bands (ev): -30.0930 -30.0930 -30.0747 -30.0747 -30.0747 -30.0747 -30.0745 -30.0745 -11.1927 -11.1927 -11.1868 -11.1868 -11.1839 -11.1839 -11.1300 -11.1300 -9.8240 -9.8240 -9.8200 -9.8200 -9.8156 -9.8156 -9.8063 -9.8063 -9.7202 -9.7202 -9.7194 -9.7194 -9.7059 -9.7059 -9.5877 -9.5877 -2.5166 -2.5166 -2.4979 -2.4979 -2.4967 -2.4967 -2.4780 -2.4780 -1.6974 -1.6974 -1.6726 -1.6726 -1.6323 -1.6323 -1.6315 -1.6315 -1.6218 -1.6218 -1.6144 -1.6144 6.8120 6.8120 6.8970 6.8970 8.4387 8.4387 8.5680 8.5680 9.0322 9.0322 9.0880 9.0880 9.6386 9.6386 9.8902 9.8902 9.9149 9.9149 10.0500 10.0500 10.0731 10.0731 10.0769 10.0769 10.1012 10.1012 10.1028 10.1028 10.1667 10.1667 10.5642 10.5642 10.6989 10.6989 10.7339 10.7339 10.7449 10.7449 10.8324 10.8324 10.8382 10.8382 10.8825 10.8825 10.9772 10.9772 10.9822 10.9822 11.0181 11.0181 11.2599 11.2599 11.3381 11.3381 11.3938 11.3938 11.6637 11.6637 11.9170 11.9170 11.9644 11.9644 11.9889 11.9889 12.0168 12.0168 12.6433 12.6433 14.2804 14.2804 14.3485 14.3485 14.3677 14.3677 14.4104 14.4104 14.9025 14.9025 15.0788 15.0788 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 0.9996 0.9996 0.9876 0.9876 0.9292 0.9292 0.6291 0.6291 0.0000 0.0000 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 ( 6181 PWs) bands (ev): -30.1071 -30.1071 -30.0984 -30.0984 -30.0900 -30.0900 -30.0886 -30.0886 -11.1507 -11.1507 -11.1431 -11.1431 -11.1084 -11.1084 -11.0687 -11.0687 -9.8136 -9.8136 -9.8006 -9.8006 -9.7422 -9.7422 -9.6763 -9.6763 -9.6121 -9.6121 -9.6051 -9.6051 -9.5851 -9.5851 -9.5812 -9.5812 -2.5384 -2.5384 -2.5336 -2.5336 -2.4836 -2.4836 -2.4778 -2.4778 -1.7048 -1.7048 -1.6996 -1.6996 -1.6453 -1.6453 -1.6400 -1.6400 -1.6321 -1.6321 -1.6247 -1.6247 4.7888 4.7888 5.6264 5.6264 7.8076 7.8076 8.0871 8.0871 8.4215 8.4215 9.1855 9.1855 9.4930 9.4930 9.6222 9.6222 9.6882 9.6882 9.7107 9.7107 9.9401 9.9401 9.9582 9.9582 9.9764 9.9764 10.0349 10.0349 10.1803 10.1803 10.2451 10.2451 10.4027 10.4027 10.4761 10.4761 10.5803 10.5803 10.6423 10.6423 10.7041 10.7041 10.8054 10.8054 10.8496 10.8496 10.9349 10.9349 11.2581 11.2581 11.3023 11.3023 11.4777 11.4777 12.1943 12.1943 12.4854 12.4854 12.6284 12.6284 13.2779 13.2779 13.4679 13.4679 13.7841 13.7841 13.8028 13.8028 13.8157 13.8157 14.1808 14.1808 14.2984 14.2984 14.8848 14.8848 15.2781 15.2781 15.3737 15.3737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3337 ( 6181 PWs) bands (ev): -30.1027 -30.1027 -30.0942 -30.0942 -30.0859 -30.0859 -30.0845 -30.0845 -11.1604 -11.1604 -11.1530 -11.1530 -11.1206 -11.1206 -11.0844 -11.0844 -9.8086 -9.8086 -9.7956 -9.7956 -9.7417 -9.7417 -9.6898 -9.6898 -9.6586 -9.6586 -9.6475 -9.6475 -9.6249 -9.6249 -9.6101 -9.6101 -2.5280 -2.5280 -2.5260 -2.5260 -2.4837 -2.4837 -2.4803 -2.4803 -1.6872 -1.6872 -1.6843 -1.6843 -1.6550 -1.6550 -1.6526 -1.6526 -1.6281 -1.6281 -1.6249 -1.6249 5.1266 5.1266 5.8612 5.8612 8.0336 8.0336 8.3354 8.3354 8.6257 8.6257 9.2294 9.2294 9.6176 9.6176 9.7474 9.7474 9.8812 9.8812 9.8987 9.8987 9.9271 9.9271 9.9735 9.9735 10.0294 10.0294 10.0656 10.0656 10.2163 10.2163 10.2552 10.2552 10.3724 10.3724 10.4707 10.4707 10.5284 10.5284 10.5789 10.5789 10.7436 10.7436 10.8145 10.8145 10.8731 10.8731 10.9689 10.9689 11.1836 11.1836 11.2430 11.2430 11.5025 11.5025 12.0591 12.0591 12.5805 12.5805 12.6325 12.6325 12.7485 12.7485 12.8845 12.8845 13.4915 13.4915 13.6167 13.6167 13.7513 13.7513 13.9041 13.9041 14.2817 14.2817 14.6180 14.6180 14.7413 14.7413 15.2606 15.2606 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 0.0704 0.0704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6673 ( 6199 PWs) bands (ev): -30.0939 -30.0939 -30.0857 -30.0857 -30.0777 -30.0777 -30.0764 -30.0764 -11.1831 -11.1831 -11.1764 -11.1764 -11.1488 -11.1488 -11.1200 -11.1200 -9.8134 -9.8134 -9.8008 -9.8008 -9.7730 -9.7730 -9.7500 -9.7500 -9.7310 -9.7310 -9.7114 -9.7114 -9.6709 -9.6709 -9.6197 -9.6197 -2.5156 -2.5156 -2.5100 -2.5100 -2.4883 -2.4883 -2.4820 -2.4820 -1.6791 -1.6791 -1.6708 -1.6708 -1.6495 -1.6495 -1.6463 -1.6463 -1.6267 -1.6267 -1.6214 -1.6214 6.0245 6.0245 6.4382 6.4382 8.4540 8.4540 8.6274 8.6274 9.2564 9.2564 9.3001 9.3001 9.5828 9.5828 9.7599 9.7599 9.8242 9.8242 9.8958 9.8958 10.0933 10.0933 10.1574 10.1574 10.2419 10.2419 10.2592 10.2592 10.2989 10.2989 10.3799 10.3799 10.4312 10.4312 10.5441 10.5441 10.5766 10.5766 10.6001 10.6001 10.7826 10.7826 10.8192 10.8192 10.9559 10.9559 10.9742 10.9742 11.0141 11.0141 11.1073 11.1073 11.2847 11.2847 11.5535 11.5535 11.9484 11.9484 11.9620 11.9620 12.4486 12.4486 12.7253 12.7253 12.8275 12.8275 12.8438 12.8438 13.5506 13.5506 13.7038 13.7038 14.5614 14.5614 14.8668 14.8668 14.9027 14.9027 14.9727 14.9727 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 0.9961 0.9961 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0010 ( 6220 PWs) bands (ev): -30.0895 -30.0895 -30.0815 -30.0815 -30.0736 -30.0736 -30.0723 -30.0723 -11.1962 -11.1962 -11.1900 -11.1900 -11.1649 -11.1649 -11.1401 -11.1401 -9.8314 -9.8314 -9.8207 -9.8207 -9.8056 -9.8056 -9.7897 -9.7897 -9.7420 -9.7420 -9.7231 -9.7231 -9.6741 -9.6741 -9.6162 -9.6162 -2.5119 -2.5119 -2.5025 -2.5025 -2.4919 -2.4919 -2.4826 -2.4826 -1.6912 -1.6912 -1.6788 -1.6788 -1.6291 -1.6291 -1.6277 -1.6277 -1.6243 -1.6243 -1.6188 -1.6188 6.8056 6.8056 6.8410 6.8410 8.5767 8.5767 8.7557 8.7557 8.7847 8.7847 9.4251 9.4251 9.4650 9.4650 9.6760 9.6760 9.7930 9.7930 9.9483 9.9483 10.1070 10.1070 10.1922 10.1922 10.2282 10.2282 10.2485 10.2485 10.3767 10.3767 10.4425 10.4425 10.6436 10.6436 10.7028 10.7028 10.7639 10.7639 10.8045 10.8045 10.8749 10.8749 10.9517 10.9517 10.9941 10.9941 11.0171 11.0171 11.0280 11.0280 11.1295 11.1295 11.1793 11.1793 11.1960 11.1960 11.6704 11.6704 11.7532 11.7532 11.9652 11.9652 12.2318 12.2318 12.3137 12.3137 12.5315 12.5315 13.9316 13.9316 14.2780 14.2780 14.3201 14.3201 14.5157 14.5157 14.9704 14.9704 15.0405 15.0405 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 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6200 PWs) bands (ev): -30.1041 -30.1041 -30.0991 -30.0991 -30.0913 -30.0913 -30.0895 -30.0895 -11.1443 -11.1443 -11.1334 -11.1334 -11.1084 -11.1084 -11.0831 -11.0831 -9.8023 -9.8023 -9.7825 -9.7825 -9.7445 -9.7445 -9.6999 -9.6999 -9.6134 -9.6134 -9.6104 -9.6104 -9.5847 -9.5847 -9.5821 -9.5821 -2.5373 -2.5373 -2.5349 -2.5349 -2.4821 -2.4821 -2.4792 -2.4792 -1.7037 -1.7037 -1.7011 -1.7011 -1.6436 -1.6436 -1.6409 -1.6409 -1.6306 -1.6306 -1.6269 -1.6269 5.0828 5.0828 5.5901 5.5901 7.1028 7.1028 7.4668 7.4668 9.0864 9.0864 9.2356 9.2356 9.5101 9.5101 9.6529 9.6529 9.7360 9.7360 9.7584 9.7584 10.0212 10.0212 10.0409 10.0409 10.0622 10.0622 10.1323 10.1323 10.1649 10.1649 10.2962 10.2962 10.4191 10.4191 10.5190 10.5190 10.5254 10.5254 10.6032 10.6032 10.7637 10.7637 10.8216 10.8216 10.8535 10.8535 10.9173 10.9173 11.3564 11.3564 11.4604 11.4604 11.8820 11.8820 11.9169 11.9169 12.3307 12.3307 12.5753 12.5753 13.1673 13.1673 13.5239 13.5239 13.7132 13.7132 13.8114 13.8114 13.8651 13.8651 13.9142 13.9142 14.3753 14.3753 14.7686 14.7686 15.6194 15.6194 15.6624 15.6624 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3337 ( 6189 PWs) bands (ev): -30.0998 -30.0998 -30.0949 -30.0949 -30.0872 -30.0872 -30.0854 -30.0854 -11.1545 -11.1545 -11.1445 -11.1445 -11.1202 -11.1202 -11.0974 -11.0974 -9.7967 -9.7967 -9.7764 -9.7764 -9.7454 -9.7454 -9.7056 -9.7056 -9.6616 -9.6616 -9.6577 -9.6577 -9.6222 -9.6222 -9.6149 -9.6149 -2.5275 -2.5275 -2.5264 -2.5264 -2.4831 -2.4831 -2.4810 -2.4810 -1.6865 -1.6865 -1.6850 -1.6850 -1.6543 -1.6543 -1.6526 -1.6526 -1.6277 -1.6277 -1.6261 -1.6261 5.3847 5.3847 5.8151 5.8151 7.4158 7.4158 7.7134 7.7134 9.3298 9.3298 9.4188 9.4188 9.6389 9.6389 9.7921 9.7921 9.9039 9.9039 9.9273 9.9273 9.9786 9.9786 10.0635 10.0635 10.0734 10.0734 10.1489 10.1489 10.2331 10.2331 10.2673 10.2673 10.3719 10.3719 10.4347 10.4347 10.5123 10.5123 10.6059 10.6059 10.7453 10.7453 10.7917 10.7917 10.8852 10.8852 10.9532 10.9532 11.2433 11.2433 11.3832 11.3832 11.8058 11.8058 11.8359 11.8359 12.2662 12.2662 12.4161 12.4161 12.8001 12.8001 13.0001 13.0001 13.4271 13.4271 13.4627 13.4627 13.7993 13.7993 14.1410 14.1410 14.2234 14.2234 14.4763 14.4763 14.6481 14.6481 15.3090 15.3090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6673 ( 6182 PWs) bands (ev): -30.0911 -30.0911 -30.0865 -30.0865 -30.0788 -30.0788 -30.0772 -30.0772 -11.1784 -11.1784 -11.1703 -11.1703 -11.1477 -11.1477 -11.1300 -11.1300 -9.8006 -9.8006 -9.7879 -9.7879 -9.7631 -9.7631 -9.7552 -9.7552 -9.7404 -9.7404 -9.7281 -9.7281 -9.6620 -9.6620 -9.6365 -9.6365 -2.5143 -2.5143 -2.5115 -2.5115 -2.4867 -2.4867 -2.4833 -2.4833 -1.6772 -1.6772 -1.6729 -1.6729 -1.6485 -1.6485 -1.6468 -1.6468 -1.6253 -1.6253 -1.6227 -1.6227 6.1688 6.1688 6.3898 6.3898 8.1096 8.1096 8.2474 8.2474 9.6536 9.6536 9.6666 9.6666 9.7209 9.7209 9.7816 9.7816 9.8029 9.8029 10.0124 10.0124 10.0625 10.0625 10.1583 10.1583 10.2431 10.2431 10.2904 10.2904 10.3259 10.3259 10.3557 10.3557 10.4126 10.4126 10.4908 10.4908 10.5302 10.5302 10.5588 10.5588 10.7827 10.7827 10.7929 10.7929 10.9434 10.9434 10.9684 10.9684 11.1531 11.1531 11.2146 11.2146 11.2997 11.2997 11.5880 11.5880 11.8433 11.8433 11.8668 11.8668 12.3844 12.3844 12.5222 12.5222 12.6209 12.6209 12.8245 12.8245 13.6857 13.6857 13.7392 13.7392 14.4374 14.4374 14.7919 14.7919 14.9000 14.9000 14.9476 14.9476 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 k = 0.3333 0.3333-1.0010 ( 6180 PWs) bands (ev): -30.0868 -30.0868 -30.0822 -30.0822 -30.0747 -30.0747 -30.0731 -30.0731 -11.1922 -11.1922 -11.1851 -11.1851 -11.1635 -11.1635 -11.1484 -11.1484 -9.8202 -9.8202 -9.8161 -9.8161 -9.7969 -9.7969 -9.7934 -9.7934 -9.7472 -9.7472 -9.7333 -9.7333 -9.6648 -9.6648 -9.6346 -9.6346 -2.5105 -2.5105 -2.5058 -2.5058 -2.4886 -2.4886 -2.4840 -2.4840 -1.6885 -1.6885 -1.6823 -1.6823 -1.6292 -1.6292 -1.6264 -1.6264 -1.6236 -1.6236 -1.6197 -1.6197 6.7986 6.7986 6.8139 6.8139 8.5138 8.5138 8.5970 8.5970 8.9703 8.9703 9.3145 9.3145 9.6680 9.6680 9.7016 9.7016 9.8049 9.8049 10.0698 10.0698 10.1410 10.1410 10.2672 10.2672 10.2816 10.2816 10.3154 10.3154 10.3737 10.3737 10.4842 10.4842 10.5028 10.5028 10.6721 10.6721 10.7956 10.7956 10.8140 10.8140 10.8945 10.8945 10.9274 10.9274 10.9689 10.9689 11.0297 11.0297 11.0506 11.0506 11.2066 11.2066 11.2886 11.2886 11.3807 11.3807 11.5899 11.5899 11.8195 11.8195 11.8746 11.8746 12.0809 12.0809 12.2718 12.2718 12.3617 12.3617 13.2740 13.2740 13.4121 13.4121 14.4156 14.4156 14.7825 14.7825 14.8480 14.8480 15.1388 15.1389 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 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 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 12.0240 ev ! total energy = -1016.98516627 Ry Harris-Foulkes estimate = -1016.98516627 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.93547978 Ry hartree contribution = 202.93081868 Ry xc contribution = -331.32444563 Ry ewald contribution = -680.65590017 Ry smearing contrib. (-TS) = -0.00015937 Ry convergence has been achieved in 13 iterations Writing output data file Y2InNi2.save init_run : 2.67s CPU 2.78s WALL ( 1 calls) electrons : 77.28s CPU 78.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.24s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.60s CPU 66.33s WALL ( 13 calls) sum_band : 9.36s CPU 9.44s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 2.33s CPU 2.37s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 324 calls) cegterg : 62.80s CPU 63.47s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.96s WALL ( 156 calls) addusdens : 1.35s CPU 1.37s WALL ( 13 calls) Called by *egterg: h_psi : 32.00s CPU 32.42s WALL ( 648 calls) s_psi : 4.91s CPU 4.95s WALL ( 648 calls) g_psi : 0.08s CPU 0.07s WALL ( 480 calls) cdiaghg : 19.86s CPU 20.22s WALL ( 636 calls) cegterg:over : 2.87s CPU 2.77s WALL ( 480 calls) cegterg:upda : 2.20s CPU 2.15s WALL ( 480 calls) cegterg:last : 0.93s CPU 0.93s WALL ( 161 calls) cdiaghg:chol : 1.13s CPU 1.29s WALL ( 636 calls) cdiaghg:inve : 1.03s CPU 1.01s WALL ( 636 calls) cdiaghg:para : 1.57s CPU 1.76s WALL ( 1272 calls) Called by h_psi: h_psi:vloc : 22.50s CPU 23.01s WALL ( 648 calls) h_psi:vnl : 9.39s CPU 9.29s WALL ( 648 calls) add_vuspsi : 5.21s CPU 5.23s WALL ( 648 calls) General routines calbec : 5.66s CPU 5.56s WALL ( 804 calls) fft : 0.11s CPU 0.12s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 25.22s CPU 25.71s WALL ( 264736 calls) interpolate : 0.05s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 9.50s CPU 9.70s WALL ( 265262 calls) PWSCF : 1m24.24s CPU 1m26.34s WALL This run was terminated on: 19:35:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=