Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Cu.rel-pbe-dn-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 40 11 1378 821 127 Max 57 41 12 1381 839 130 Sum 4093 2925 845 99305 59731 9213 bravais-lattice index = 14 lattice parameter (alat) = 14.1163 a.u. unit-cell volume = 1417.7599 (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 = 46.0000 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)= 14.116253 celldm(2)= 1.000000 celldm(3)= 0.504016 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 0.504016 ) 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 1.984064 ) 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 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 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) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E 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 0.3306773), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6613546), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9920319), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3306773), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6613546), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9920319), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3306773), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6613546), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9920319), 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: 99305 G-vectors FFT dimensions: ( 75, 75, 40) Smooth grid: 59731 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 212, 136) NL pseudopotentials 0.55 Mb ( 106, 340) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1381) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 212, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.41 Mb ( 340, 2, 136) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 113.97694, renormalised to 114.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.2 secs total energy = -1105.37111223 Ry Harris-Foulkes estimate = -1105.68855315 Ry estimated scf accuracy < 0.42599334 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.0 secs total energy = -1105.29581395 Ry Harris-Foulkes estimate = -1105.97261597 Ry estimated scf accuracy < 1.85614793 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.9 secs total energy = -1105.57309182 Ry Harris-Foulkes estimate = -1105.60638800 Ry estimated scf accuracy < 0.07691433 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 2.8 total cpu time spent up to now is 39.8 secs total energy = -1105.59326859 Ry Harris-Foulkes estimate = -1105.59826060 Ry estimated scf accuracy < 0.01465007 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.0 total cpu time spent up to now is 45.7 secs total energy = -1105.59556066 Ry Harris-Foulkes estimate = -1105.59556691 Ry estimated scf accuracy < 0.00008153 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 4.8 total cpu time spent up to now is 56.4 secs total energy = -1105.59563656 Ry Harris-Foulkes estimate = -1105.59564852 Ry estimated scf accuracy < 0.00004077 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 62.0 secs total energy = -1105.59563876 Ry Harris-Foulkes estimate = -1105.59564030 Ry estimated scf accuracy < 0.00000501 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.9 secs total energy = -1105.59563930 Ry Harris-Foulkes estimate = -1105.59564015 Ry estimated scf accuracy < 0.00000236 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 2.3 total cpu time spent up to now is 74.8 secs total energy = -1105.59563976 Ry Harris-Foulkes estimate = -1105.59563980 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 81.6 secs total energy = -1105.59563978 Ry Harris-Foulkes estimate = -1105.59563979 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7467 PWs) bands (ev): -30.9441 -30.9441 -30.9292 -30.9292 -30.9254 -30.9254 -30.9254 -30.9254 -11.9552 -11.9552 -11.9487 -11.9487 -11.9462 -11.9462 -11.8769 -11.8769 -10.5879 -10.5879 -10.5605 -10.5605 -10.5598 -10.5598 -10.4938 -10.4938 -10.4730 -10.4730 -10.4497 -10.4497 -10.4365 -10.4365 -10.3930 -10.3930 -3.0673 -3.0673 -3.0602 -3.0602 -3.0192 -3.0192 -3.0114 -3.0114 -2.2300 -2.2300 -2.2219 -2.2219 -2.1810 -2.1810 -2.1733 -2.1733 -2.1650 -2.1650 -2.1563 -2.1563 3.8734 3.8734 5.6287 5.6287 7.1863 7.1863 7.1929 7.1929 7.3278 7.3278 7.6445 7.6445 7.7660 7.7660 7.8507 7.8507 7.9675 7.9675 8.0062 8.0062 8.0320 8.0320 8.1738 8.1738 8.1945 8.1945 8.2198 8.2198 8.3529 8.3529 8.3801 8.3801 8.4129 8.4129 8.4349 8.4349 8.4402 8.4402 8.4605 8.4605 8.5537 8.5537 8.6038 8.6038 8.6404 8.6404 8.7420 8.7420 8.9773 8.9773 9.3983 9.3983 10.1307 10.1307 10.1377 10.1377 10.6363 10.6363 12.2456 12.2456 12.4256 12.4256 12.4331 12.4331 12.4795 12.4795 12.5093 12.5093 13.0219 13.0219 13.3701 13.3701 13.7088 13.7088 13.7232 13.7232 13.7259 13.7259 13.8311 13.8311 14.7403 14.7403 15.1128 15.1128 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 0.3307 ( 7463 PWs) bands (ev): -30.9408 -30.9408 -30.9262 -30.9262 -30.9224 -30.9224 -30.9224 -30.9224 -11.9642 -11.9642 -11.9591 -11.9591 -11.9566 -11.9566 -11.8926 -11.8926 -10.5921 -10.5921 -10.5605 -10.5605 -10.5586 -10.5586 -10.5261 -10.5261 -10.5040 -10.5040 -10.4724 -10.4724 -10.4678 -10.4678 -10.3919 -10.3919 -3.0583 -3.0583 -3.0551 -3.0551 -3.0180 -3.0180 -3.0151 -3.0151 -2.2148 -2.2148 -2.2098 -2.2098 -2.1862 -2.1862 -2.1846 -2.1846 -2.1619 -2.1619 -2.1584 -2.1584 4.2196 4.2196 5.7645 5.7645 7.4250 7.4250 7.4253 7.4253 7.5115 7.5115 7.5751 7.5751 7.8310 7.8310 7.9199 7.9199 8.0115 8.0115 8.0466 8.0466 8.0727 8.0727 8.1796 8.1796 8.2307 8.2307 8.2424 8.2424 8.3276 8.3276 8.4018 8.4018 8.4081 8.4081 8.4320 8.4320 8.5028 8.5028 8.5583 8.5583 8.5686 8.5686 8.6186 8.6186 8.6557 8.6557 8.7471 8.7471 8.9786 8.9786 9.4350 9.4350 10.1015 10.1015 10.1320 10.1320 10.9866 10.9866 11.5491 11.5491 12.2606 12.2606 12.3457 12.3457 12.3655 12.3655 12.3798 12.3798 12.6466 12.6466 13.2478 13.2478 13.2814 13.2814 13.3687 13.3687 13.3834 13.3834 14.1994 14.1994 14.3983 14.3983 14.4547 14.4547 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 0.7176 0.7176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6614 ( 7472 PWs) bands (ev): -30.9342 -30.9342 -30.9201 -30.9201 -30.9162 -30.9162 -30.9162 -30.9162 -11.9847 -11.9847 -11.9824 -11.9824 -11.9796 -11.9796 -11.9271 -11.9271 -10.6197 -10.6197 -10.5914 -10.5914 -10.5904 -10.5904 -10.5855 -10.5855 -10.5267 -10.5267 -10.5002 -10.5002 -10.4942 -10.4942 -10.3855 -10.3855 -3.0493 -3.0493 -3.0417 -3.0417 -3.0235 -3.0235 -3.0150 -3.0150 -2.2083 -2.2083 -2.1970 -2.1970 -2.1846 -2.1846 -2.1799 -2.1799 -2.1625 -2.1625 -2.1540 -2.1540 5.1524 5.1524 6.1081 6.1081 7.3918 7.3918 7.7524 7.7524 7.8003 7.8003 7.8697 7.8697 7.8986 7.8986 7.9629 7.9629 8.0668 8.0668 8.0782 8.0782 8.1253 8.1253 8.2347 8.2347 8.3073 8.3073 8.3607 8.3607 8.3733 8.3733 8.4365 8.4365 8.5009 8.5009 8.5215 8.5215 8.5608 8.5608 8.6115 8.6115 8.6344 8.6344 8.7283 8.7283 8.8420 8.8420 8.8464 8.8464 8.9858 8.9858 9.5778 9.5778 9.6884 9.6884 10.2698 10.2698 10.3361 10.3361 10.9476 10.9476 11.7319 11.7319 11.7412 11.7412 11.7758 11.7758 11.8482 11.8482 12.1304 12.1304 13.1121 13.1121 13.5092 13.5092 13.5224 13.5224 13.7180 13.7180 14.0583 14.0583 14.1413 14.1413 14.1751 14.1751 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 0.0000-0.9920 ( 7488 PWs) bands (ev): -30.9309 -30.9309 -30.9170 -30.9170 -30.9131 -30.9131 -30.9131 -30.9131 -11.9962 -11.9962 -11.9953 -11.9953 -11.9924 -11.9924 -11.9459 -11.9459 -10.6411 -10.6411 -10.6211 -10.6211 -10.6197 -10.6197 -10.6104 -10.6104 -10.5234 -10.5234 -10.5016 -10.5016 -10.4953 -10.4953 -10.3814 -10.3814 -3.0475 -3.0475 -3.0349 -3.0349 -3.0275 -3.0275 -3.0139 -3.0139 -2.2201 -2.2201 -2.2024 -2.2024 -2.1693 -2.1693 -2.1641 -2.1641 -2.1625 -2.1625 -2.1503 -2.1503 5.9867 5.9867 6.3395 6.3395 7.2917 7.2917 7.7811 7.7811 7.8321 7.8321 7.8599 7.8599 7.9115 7.9115 7.9838 7.9838 8.1043 8.1043 8.1623 8.1623 8.1639 8.1639 8.2159 8.2159 8.2664 8.2664 8.3296 8.3296 8.3334 8.3334 8.4774 8.4774 8.5236 8.5236 8.5628 8.5628 8.7034 8.7034 8.7167 8.7167 8.7223 8.7223 8.7354 8.7354 8.7793 8.7793 8.9925 8.9925 8.9960 8.9960 9.0243 9.0243 9.8742 9.8742 10.3126 10.3126 10.8321 10.8321 10.9399 10.9399 10.9443 10.9443 10.9669 10.9669 10.9821 10.9821 11.6679 11.6679 13.1218 13.1218 13.2910 13.2910 13.4874 13.4874 13.5092 13.5092 13.7898 13.7898 13.8778 13.8778 13.9020 13.9020 13.9378 13.9378 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 ( 7496 PWs) bands (ev): -30.9411 -30.9411 -30.9341 -30.9341 -30.9248 -30.9248 -30.9243 -30.9243 -11.9592 -11.9592 -11.9546 -11.9546 -11.9217 -11.9217 -11.8905 -11.8905 -10.5890 -10.5890 -10.5748 -10.5748 -10.5242 -10.5242 -10.4876 -10.4876 -10.4736 -10.4736 -10.4582 -10.4582 -10.4355 -10.4355 -10.4136 -10.4136 -3.0655 -3.0655 -3.0620 -3.0620 -3.0173 -3.0173 -3.0134 -3.0134 -2.2280 -2.2280 -2.2239 -2.2239 -2.1784 -2.1784 -2.1745 -2.1745 -2.1639 -2.1639 -2.1594 -2.1594 4.2121 4.2121 5.0710 5.0710 6.8662 6.8662 7.1367 7.1367 7.4565 7.4565 7.8217 7.8217 7.8515 7.8515 7.9417 7.9417 7.9942 7.9942 8.0132 8.0132 8.0597 8.0597 8.0889 8.0889 8.1360 8.1360 8.1928 8.1928 8.2673 8.2673 8.3934 8.3934 8.4024 8.4024 8.4057 8.4057 8.4785 8.4785 8.5231 8.5231 8.6029 8.6029 8.6171 8.6171 8.7127 8.7127 8.7277 8.7277 9.1589 9.1589 9.2676 9.2676 9.6625 9.6625 11.0458 11.0458 11.3709 11.3709 11.5665 11.5665 12.2966 12.2966 12.4194 12.4194 12.4347 12.4347 12.4847 12.4847 12.7251 12.7251 13.2097 13.2097 13.2576 13.2576 13.8322 13.8322 14.3041 14.3041 14.3744 14.3744 14.5598 14.5598 15.0867 15.0867 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 0.4144 0.4144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307 ( 7468 PWs) bands (ev): -30.9378 -30.9378 -30.9310 -30.9310 -30.9217 -30.9217 -30.9212 -30.9212 -11.9686 -11.9686 -11.9644 -11.9644 -11.9335 -11.9335 -11.9049 -11.9049 -10.5912 -10.5912 -10.5741 -10.5741 -10.5374 -10.5374 -10.5108 -10.5108 -10.5070 -10.5070 -10.4834 -10.4834 -10.4560 -10.4560 -10.4159 -10.4159 -3.0577 -3.0577 -3.0560 -3.0560 -3.0176 -3.0176 -3.0152 -3.0152 -2.2137 -2.2137 -2.2111 -2.2111 -2.1866 -2.1866 -2.1843 -2.1843 -2.1610 -2.1610 -2.1593 -2.1593 4.5302 4.5302 5.2963 5.2963 7.0392 7.0392 7.2780 7.2780 7.6402 7.6402 7.8710 7.8710 7.9387 7.9387 7.9566 7.9566 8.0046 8.0046 8.0728 8.0728 8.1162 8.1162 8.1353 8.1353 8.2065 8.2065 8.2274 8.2274 8.2849 8.2849 8.3414 8.3414 8.3916 8.3916 8.4340 8.4340 8.5081 8.5081 8.5423 8.5423 8.5988 8.5988 8.6409 8.6409 8.7349 8.7349 8.8116 8.8116 9.1074 9.1074 9.2607 9.2607 9.8497 9.8497 11.0167 11.0167 11.4863 11.4863 11.5998 11.5998 11.6683 11.6683 11.9031 11.9031 12.3757 12.3757 12.4096 12.4096 12.4851 12.4851 12.8205 12.8205 13.2266 13.2266 13.5623 13.5623 13.7229 13.7229 14.1712 14.1712 14.4565 14.4565 14.7346 14.7346 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 0.0577 0.0577 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6614 ( 7468 PWs) bands (ev): -30.9313 -30.9313 -30.9247 -30.9247 -30.9156 -30.9156 -30.9151 -30.9151 -11.9898 -11.9898 -11.9863 -11.9863 -11.9598 -11.9598 -11.9367 -11.9367 -10.6164 -10.6164 -10.6011 -10.6011 -10.5881 -10.5881 -10.5743 -10.5743 -10.5318 -10.5318 -10.5092 -10.5092 -10.4639 -10.4639 -10.4107 -10.4107 -3.0475 -3.0475 -3.0438 -3.0438 -3.0214 -3.0214 -3.0167 -3.0167 -2.2058 -2.2058 -2.1998 -2.1998 -2.1834 -2.1834 -2.1811 -2.1811 -2.1601 -2.1601 -2.1558 -2.1558 5.3636 5.3636 5.8401 5.8401 7.2906 7.2906 7.4801 7.4801 7.8702 7.8702 7.9077 7.9077 7.9652 7.9652 8.0462 8.0462 8.0707 8.0707 8.1462 8.1462 8.1811 8.1811 8.2334 8.2334 8.3012 8.3012 8.3194 8.3194 8.3604 8.3604 8.4379 8.4379 8.5140 8.5140 8.5368 8.5368 8.5638 8.5638 8.6144 8.6144 8.6430 8.6430 8.7427 8.7427 8.8599 8.8599 8.9772 8.9772 9.0906 9.0906 9.1833 9.1833 9.8776 9.8776 10.2811 10.2811 10.8064 10.8064 10.9417 10.9417 11.3843 11.3843 11.5734 11.5734 11.7410 11.7410 11.7714 11.7714 12.6003 12.6003 12.6235 12.6235 13.5701 13.5701 13.7917 13.7917 13.8173 13.8173 13.8538 13.8538 14.0825 14.0825 14.1636 14.1636 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 0.2992 0.2992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.9920 ( 7456 PWs) bands (ev): -30.9281 -30.9281 -30.9216 -30.9216 -30.9125 -30.9125 -30.9121 -30.9121 -12.0017 -12.0017 -11.9985 -11.9985 -11.9743 -11.9743 -11.9540 -11.9540 -10.6383 -10.6383 -10.6268 -10.6268 -10.6168 -10.6168 -10.6057 -10.6057 -10.5302 -10.5302 -10.5111 -10.5111 -10.4608 -10.4608 -10.4065 -10.4065 -3.0442 -3.0442 -3.0379 -3.0379 -3.0240 -3.0240 -3.0172 -3.0172 -2.2156 -2.2156 -2.2067 -2.2067 -2.1675 -2.1675 -2.1641 -2.1641 -2.1605 -2.1605 -2.1537 -2.1537 6.0405 6.0405 6.2043 6.2043 7.3260 7.3260 7.5610 7.5610 7.8536 7.8536 7.9484 7.9484 7.9777 7.9777 8.0041 8.0041 8.0676 8.0676 8.1105 8.1105 8.1964 8.1964 8.2926 8.2926 8.3158 8.3158 8.3516 8.3516 8.4002 8.4002 8.5054 8.5054 8.5707 8.5707 8.6734 8.6734 8.7084 8.7084 8.7380 8.7380 8.7465 8.7465 8.7796 8.7796 8.8436 8.8436 8.8821 8.8821 8.9432 8.9432 9.2578 9.2578 9.7110 9.7110 9.8764 9.8764 10.7140 10.7140 10.7778 10.7778 10.8675 10.8675 11.1386 11.1386 11.3601 11.3601 11.6156 11.6156 12.8167 12.8167 13.2090 13.2090 13.4194 13.4194 13.5254 13.5254 13.8304 13.8304 14.0069 14.0069 14.0653 14.0653 14.1168 14.1168 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 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 ( 7480 PWs) bands (ev): -30.9389 -30.9389 -30.9352 -30.9352 -30.9255 -30.9255 -30.9246 -30.9246 -11.9554 -11.9554 -11.9490 -11.9490 -11.9194 -11.9194 -11.9012 -11.9012 -10.5787 -10.5787 -10.5616 -10.5616 -10.5278 -10.5278 -10.4968 -10.4968 -10.4753 -10.4753 -10.4674 -10.4674 -10.4310 -10.4310 -10.4200 -10.4200 -3.0647 -3.0647 -3.0629 -3.0629 -3.0163 -3.0163 -3.0143 -3.0143 -2.2271 -2.2271 -2.2250 -2.2250 -2.1771 -2.1771 -2.1751 -2.1751 -2.1630 -2.1630 -2.1607 -2.1607 4.5172 4.5172 5.0758 5.0758 6.1733 6.1733 6.5751 6.5751 7.7458 7.7458 7.7727 7.7727 7.8325 7.8325 7.9470 7.9470 7.9657 7.9657 7.9875 7.9875 8.0877 8.0877 8.1235 8.1235 8.1497 8.1497 8.1819 8.1819 8.3679 8.3679 8.3980 8.3980 8.4064 8.4064 8.4397 8.4397 8.4874 8.4874 8.5137 8.5137 8.6252 8.6252 8.6481 8.6481 8.6759 8.6759 8.7143 8.7143 9.5863 9.5863 9.7258 9.7258 10.5070 10.5070 10.5619 10.5619 11.2861 11.2861 11.4495 11.4495 12.0556 12.0556 12.2751 12.2751 12.4156 12.4156 12.5141 12.5141 12.8688 12.8688 12.9854 12.9854 13.2932 13.2932 13.5886 13.5886 14.5990 14.5990 14.6720 14.6720 14.8388 14.8388 14.9992 14.9992 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307 ( 7486 PWs) bands (ev): -30.9357 -30.9357 -30.9321 -30.9321 -30.9224 -30.9224 -30.9215 -30.9215 -11.9653 -11.9653 -11.9594 -11.9594 -11.9312 -11.9312 -11.9146 -11.9146 -10.5800 -10.5800 -10.5599 -10.5599 -10.5425 -10.5425 -10.5148 -10.5148 -10.5103 -10.5103 -10.4959 -10.4959 -10.4469 -10.4469 -10.4276 -10.4276 -3.0573 -3.0573 -3.0565 -3.0565 -3.0173 -3.0173 -3.0157 -3.0157 -2.2131 -2.2131 -2.2118 -2.2118 -2.1860 -2.1860 -2.1845 -2.1845 -2.1608 -2.1608 -2.1599 -2.1599 4.8028 4.8028 5.2828 5.2828 6.4411 6.4411 6.7683 6.7683 7.8451 7.8451 7.8916 7.8916 7.9213 7.9213 7.9814 7.9814 8.0362 8.0362 8.0766 8.0766 8.1298 8.1298 8.1514 8.1514 8.2140 8.2140 8.2527 8.2527 8.3381 8.3381 8.3633 8.3633 8.4022 8.4022 8.4233 8.4233 8.4928 8.4928 8.5574 8.5574 8.6055 8.6055 8.6436 8.6436 8.7249 8.7249 8.7371 8.7371 9.5811 9.5811 9.6636 9.6636 10.5091 10.5091 10.6136 10.6136 11.2636 11.2636 11.3420 11.3420 11.7517 11.7517 11.9272 11.9272 12.1757 12.1757 12.2366 12.2366 12.7319 12.7319 12.9469 12.9469 13.0523 13.0523 13.3292 13.3292 13.6927 13.6927 14.3367 14.3367 14.4977 14.4977 14.6978 14.6978 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 0.6614 ( 7444 PWs) bands (ev): -30.9293 -30.9293 -30.9258 -30.9258 -30.9162 -30.9162 -30.9154 -30.9154 -11.9874 -11.9874 -11.9827 -11.9827 -11.9572 -11.9572 -11.9441 -11.9441 -10.6073 -10.6073 -10.5940 -10.5940 -10.5899 -10.5899 -10.5771 -10.5771 -10.5329 -10.5329 -10.5176 -10.5176 -10.4530 -10.4530 -10.4259 -10.4259 -3.0466 -3.0466 -3.0447 -3.0447 -3.0202 -3.0202 -3.0177 -3.0177 -2.2045 -2.2045 -2.2013 -2.2013 -2.1827 -2.1827 -2.1815 -2.1815 -2.1589 -2.1589 -2.1568 -2.1568 5.5295 5.5295 5.7976 5.7976 6.9986 6.9986 7.1519 7.1519 7.9217 7.9217 7.9574 7.9574 8.0482 8.0482 8.0697 8.0697 8.1291 8.1291 8.1529 8.1529 8.2084 8.2084 8.2499 8.2499 8.3274 8.3274 8.3515 8.3515 8.3787 8.3787 8.4389 8.4389 8.4825 8.4825 8.5325 8.5325 8.5419 8.5419 8.5941 8.5941 8.6373 8.6373 8.6729 8.6729 8.7445 8.7445 8.8091 8.8091 9.6194 9.6194 9.7449 9.7449 10.0459 10.0459 10.3138 10.3138 10.7103 10.7103 10.7402 10.7402 11.2997 11.2997 11.3843 11.3843 11.4874 11.4874 11.6344 11.6344 12.6474 12.6474 12.7394 12.7394 13.4745 13.4745 13.7129 13.7129 13.7581 13.7581 13.8529 13.8529 13.9236 13.9236 14.1641 14.1641 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 0.9958 0.9958 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.9920 ( 7466 PWs) bands (ev): -30.9261 -30.9261 -30.9226 -30.9226 -30.9131 -30.9131 -30.9123 -30.9123 -11.9997 -11.9997 -11.9956 -11.9956 -11.9717 -11.9717 -11.9603 -11.9603 -10.6314 -10.6314 -10.6215 -10.6215 -10.6188 -10.6188 -10.6085 -10.6085 -10.5295 -10.5295 -10.5167 -10.5167 -10.4501 -10.4501 -10.4220 -10.4220 -3.0431 -3.0431 -3.0400 -3.0400 -3.0219 -3.0219 -3.0185 -3.0185 -2.2136 -2.2136 -2.2092 -2.2092 -2.1669 -2.1669 -2.1651 -2.1651 -2.1583 -2.1583 -2.1549 -2.1549 6.0742 6.0742 6.1558 6.1558 7.2707 7.2707 7.3726 7.3726 7.8776 7.8776 7.9295 7.9295 7.9582 7.9582 7.9914 7.9914 8.1166 8.1166 8.1760 8.1760 8.2689 8.2689 8.2842 8.2842 8.3309 8.3309 8.3739 8.3739 8.4577 8.4577 8.4999 8.4999 8.5402 8.5402 8.6303 8.6303 8.7247 8.7247 8.7479 8.7479 8.7552 8.7552 8.7681 8.7681 8.7841 8.7841 8.8303 8.8303 9.1219 9.1219 9.7599 9.7599 9.8613 9.8613 10.2323 10.2323 10.5519 10.5519 10.6274 10.6274 10.6561 10.6561 11.1793 11.1793 11.2321 11.2321 11.3681 11.3681 12.1658 12.1658 12.3468 12.3468 13.5415 13.5415 13.8493 13.8493 13.9110 13.9110 13.9648 13.9648 14.0729 14.0729 14.2245 14.2245 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 11.5618 ev ! total energy = -1105.59563978 Ry Harris-Foulkes estimate = -1105.59563978 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -303.22883777 Ry hartree contribution = 254.61832692 Ry xc contribution = -342.37631387 Ry ewald contribution = -714.60838424 Ry smearing contrib. (-TS) = -0.00043083 Ry convergence has been achieved in 11 iterations Writing output data file Y2InCu2.save init_run : 3.36s CPU 3.50s WALL ( 1 calls) electrons : 79.63s CPU 80.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 67.06s CPU 67.83s WALL ( 12 calls) sum_band : 10.92s CPU 11.05s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.60s CPU 1.63s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 300 calls) cegterg : 65.48s CPU 66.18s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.72s WALL ( 144 calls) addusdens : 0.70s CPU 0.70s WALL ( 12 calls) Called by *egterg: h_psi : 43.82s CPU 44.53s WALL ( 545 calls) s_psi : 4.14s CPU 4.12s WALL ( 545 calls) g_psi : 0.03s CPU 0.04s WALL ( 389 calls) cdiaghg : 14.68s CPU 14.70s WALL ( 521 calls) cegterg:over : 2.21s CPU 2.26s WALL ( 389 calls) cegterg:upda : 1.31s CPU 1.28s WALL ( 389 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 144 calls) cdiaghg:chol : 0.74s CPU 0.71s WALL ( 521 calls) cdiaghg:inve : 0.56s CPU 0.54s WALL ( 521 calls) cdiaghg:para : 1.02s CPU 1.05s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 36.54s CPU 37.23s WALL ( 545 calls) h_psi:vnl : 7.20s CPU 7.22s WALL ( 545 calls) add_vuspsi : 4.00s CPU 3.93s WALL ( 545 calls) General routines calbec : 4.45s CPU 4.55s WALL ( 689 calls) fft : 0.17s CPU 0.17s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 41.64s CPU 42.54s WALL ( 243100 calls) interpolate : 0.07s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 25.19s CPU 25.86s WALL ( 243562 calls) PWSCF : 1m28.75s CPU 1m32.06s WALL This run was terminated on: 15:50: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=