Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:42 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 88 54 15 2608 1238 187 Max 89 55 16 2611 1258 190 Sum 6377 3909 1101 187909 90007 13511 bravais-lattice index = 14 lattice parameter (alat) = 14.4120 a.u. unit-cell volume = 1468.3283 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 14.411995 celldm(2)= 1.000000 celldm(3)= 0.490513 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 0.490513 ) 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 2.038681 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 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 0.3397801), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6795602), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0193403), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3397801), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6795602), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0193403), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3397801), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6795602), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0193403), 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: 187909 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 90007 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 320, 130) NL pseudopotentials 0.73 Mb ( 160, 300) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2610) G-vector shells 0.01 Mb ( 1290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 320, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.19 Mb ( 300, 2, 130) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 107.98095, renormalised to 108.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.9 secs total energy = -1078.39998221 Ry Harris-Foulkes estimate = -1078.67622167 Ry estimated scf accuracy < 0.38626470 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.6 total cpu time spent up to now is 26.8 secs total energy = -1078.32612393 Ry Harris-Foulkes estimate = -1078.90912177 Ry estimated scf accuracy < 1.58633692 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -1078.56721544 Ry Harris-Foulkes estimate = -1078.61259878 Ry estimated scf accuracy < 0.12480086 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.2 total cpu time spent up to now is 40.9 secs total energy = -1078.59301296 Ry Harris-Foulkes estimate = -1078.59830611 Ry estimated scf accuracy < 0.01730175 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 47.0 secs total energy = -1078.59542567 Ry Harris-Foulkes estimate = -1078.59554402 Ry estimated scf accuracy < 0.00037146 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 4.7 total cpu time spent up to now is 55.8 secs total energy = -1078.59556667 Ry Harris-Foulkes estimate = -1078.59558034 Ry estimated scf accuracy < 0.00006922 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-08, avg # of iterations = 1.8 total cpu time spent up to now is 61.5 secs total energy = -1078.59557111 Ry Harris-Foulkes estimate = -1078.59557261 Ry estimated scf accuracy < 0.00000562 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 69.0 secs total energy = -1078.59557252 Ry Harris-Foulkes estimate = -1078.59557257 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.5 total cpu time spent up to now is 75.8 secs total energy = -1078.59557255 Ry Harris-Foulkes estimate = -1078.59557255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.2 total cpu time spent up to now is 82.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11309 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9548 -32.9548 -32.9434 -32.9434 -32.9420 -32.9420 -32.9418 -32.9418 -32.6171 -32.6171 -32.6166 -32.6166 -32.3369 -32.3369 -32.3367 -32.3367 -32.3203 -32.3203 -32.3198 -32.3198 -13.9448 -13.9448 -13.9393 -13.9393 -13.9386 -13.9386 -13.8821 -13.8821 -12.5688 -12.5688 -12.5489 -12.5489 -12.5460 -12.5460 -12.4736 -12.4736 -12.4550 -12.4550 -12.4385 -12.4385 -12.4302 -12.4302 -12.4168 -12.4168 3.1483 3.1483 5.5836 5.5836 5.6022 5.6022 5.6364 5.6364 5.8627 5.8627 5.9170 5.9170 6.0183 6.0183 6.0207 6.0207 6.1104 6.1104 6.1388 6.1388 6.2054 6.2054 6.2765 6.2765 6.3631 6.3631 6.4441 6.4441 6.5014 6.5014 6.5655 6.5655 6.5851 6.5851 6.6630 6.6630 6.6914 6.6914 6.7311 6.7311 6.7537 6.7537 6.7873 6.7873 6.8085 6.8085 6.8566 6.8566 7.4168 7.4168 8.0169 8.0169 8.5861 8.5861 8.6301 8.6301 8.6793 8.6793 10.2792 10.2792 10.2943 10.2943 10.6429 10.6429 10.6556 10.6556 10.7358 10.7358 10.9661 10.9661 11.8311 11.8311 11.8537 11.8537 12.1175 12.1175 12.1810 12.1810 12.2103 12.2103 13.1549 13.1549 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 k = 0.0000 0.0000 0.3398 ( 11229 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9514 -32.9514 -32.9402 -32.9402 -32.9385 -32.9385 -32.9384 -32.9384 -32.6172 -32.6172 -32.6168 -32.6168 -32.3371 -32.3371 -32.3371 -32.3371 -32.3202 -32.3202 -32.3198 -32.3198 -13.9544 -13.9544 -13.9495 -13.9495 -13.9495 -13.9495 -13.8967 -13.8967 -12.5709 -12.5709 -12.5453 -12.5453 -12.5422 -12.5422 -12.5047 -12.5047 -12.4901 -12.4901 -12.4658 -12.4658 -12.4657 -12.4657 -12.4172 -12.4172 3.5168 3.5168 5.5681 5.5681 5.8159 5.8159 5.8577 5.8577 5.9695 5.9695 5.9886 5.9886 6.0850 6.0850 6.1207 6.1207 6.1544 6.1544 6.1990 6.1990 6.2449 6.2449 6.3131 6.3131 6.3525 6.3525 6.4396 6.4396 6.5007 6.5007 6.5405 6.5405 6.5580 6.5580 6.6539 6.6539 6.6854 6.6854 6.7477 6.7477 6.7787 6.7787 6.8486 6.8486 6.8793 6.8793 6.9383 6.9383 7.4338 7.4338 8.0574 8.0574 8.6533 8.6533 8.6870 8.6870 8.9542 8.9542 9.9381 9.9381 10.4789 10.4789 10.5236 10.5236 10.5483 10.5483 10.5571 10.5571 11.0440 11.0440 11.2229 11.2229 11.4018 11.4018 11.5044 11.5044 11.5123 11.5123 12.6167 12.6167 12.6179 12.6179 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 k = 0.0000 0.0000 0.6796 ( 11185 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9447 -32.9447 -32.9337 -32.9337 -32.9317 -32.9317 -32.9316 -32.9316 -32.6175 -32.6175 -32.6174 -32.6174 -32.3379 -32.3379 -32.3377 -32.3377 -32.3200 -32.3200 -32.3199 -32.3199 -13.9762 -13.9762 -13.9737 -13.9737 -13.9725 -13.9725 -13.9289 -13.9289 -12.5973 -12.5973 -12.5719 -12.5719 -12.5707 -12.5707 -12.5645 -12.5645 -12.5189 -12.5189 -12.5046 -12.5046 -12.4933 -12.4933 -12.4096 -12.4096 4.5093 4.5093 5.4487 5.4487 6.0094 6.0094 6.0986 6.0986 6.1106 6.1106 6.1195 6.1195 6.1860 6.1860 6.2383 6.2383 6.2617 6.2617 6.3124 6.3124 6.3721 6.3721 6.4316 6.4316 6.4501 6.4501 6.5097 6.5097 6.5801 6.5801 6.5895 6.5895 6.6513 6.6513 6.6786 6.6786 6.7010 6.7010 6.7817 6.7817 6.7881 6.7881 6.8508 6.8508 7.1645 7.1645 7.2023 7.2023 7.4848 7.4848 8.0945 8.0945 8.5770 8.5770 8.8611 8.8611 8.8709 8.8709 9.8827 9.8827 9.8988 9.8988 10.0420 10.0420 10.0579 10.0579 10.0794 10.0794 10.1446 10.1446 10.9788 10.9788 11.4625 11.4625 11.4845 11.4845 11.7717 11.7717 11.9326 11.9326 12.1540 12.1545 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 k = 0.0000 0.0000-1.0193 ( 11210 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9414 -32.9414 -32.9304 -32.9304 -32.9283 -32.9283 -32.9283 -32.9283 -32.6178 -32.6178 -32.6176 -32.6176 -32.3383 -32.3383 -32.3381 -32.3381 -32.3200 -32.3200 -32.3200 -32.3200 -13.9884 -13.9884 -13.9871 -13.9871 -13.9853 -13.9853 -13.9466 -13.9466 -12.6204 -12.6204 -12.6026 -12.6026 -12.6025 -12.6025 -12.5917 -12.5917 -12.5150 -12.5150 -12.5039 -12.5039 -12.4948 -12.4948 -12.4048 -12.4048 5.3686 5.3686 5.4004 5.4004 5.9303 5.9303 6.1137 6.1137 6.1924 6.1924 6.2286 6.2286 6.2716 6.2716 6.2807 6.2807 6.3820 6.3820 6.3834 6.3834 6.4193 6.4193 6.4382 6.4382 6.5368 6.5368 6.5633 6.5633 6.5745 6.5745 6.5813 6.5813 6.6657 6.6657 6.6875 6.6875 6.8361 6.8361 6.8782 6.8782 6.8922 6.8922 6.8957 6.8957 7.0424 7.0424 7.4062 7.4062 7.4081 7.4081 7.5261 7.5261 8.4867 8.4867 9.0422 9.0422 9.0825 9.0825 9.4435 9.4435 9.4529 9.4529 9.6756 9.6756 9.7574 9.7574 9.7596 9.7596 11.0114 11.0114 11.0433 11.0433 11.3306 11.3306 11.3566 11.3566 11.8742 11.8742 11.8787 11.8787 11.9139 11.9139 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 0.9590 0.9590 0.0541 0.0541 0.0464 0.0464 0.0000 0.0000 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 ( 11243 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9526 -32.9526 -32.9475 -32.9475 -32.9412 -32.9412 -32.9406 -32.9406 -32.6169 -32.6169 -32.6167 -32.6167 -32.3368 -32.3368 -32.3367 -32.3367 -32.3201 -32.3201 -32.3199 -32.3199 -13.9484 -13.9484 -13.9443 -13.9443 -13.9183 -13.9183 -13.8931 -13.8931 -12.5704 -12.5704 -12.5592 -12.5592 -12.5141 -12.5141 -12.4752 -12.4752 -12.4558 -12.4558 -12.4446 -12.4446 -12.4327 -12.4327 -12.4273 -12.4273 3.4875 3.4875 4.4238 4.4238 5.7554 5.7554 5.8453 5.8453 5.8981 5.8981 6.0197 6.0197 6.0497 6.0497 6.1192 6.1192 6.1277 6.1277 6.1956 6.1956 6.2363 6.2363 6.2659 6.2659 6.3178 6.3178 6.4805 6.4805 6.5339 6.5339 6.5483 6.5483 6.5689 6.5689 6.6163 6.6163 6.6948 6.6948 6.7508 6.7508 6.7567 6.7567 6.7939 6.7939 6.8550 6.8550 6.9733 6.9733 7.4519 7.4519 7.5356 7.5356 8.2076 8.2076 9.3353 9.3353 9.7326 9.7326 9.7579 9.7579 10.3320 10.3320 10.4985 10.4985 10.5147 10.5147 10.6334 10.6334 10.9959 10.9959 11.5362 11.5362 11.8204 11.8204 12.3486 12.3486 12.5107 12.5107 12.5579 12.5579 12.6945 12.6945 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 0.2622 0.2622 0.0523 0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3398 ( 11235 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9492 -32.9492 -32.9442 -32.9442 -32.9378 -32.9378 -32.9373 -32.9373 -32.6171 -32.6171 -32.6169 -32.6169 -32.3371 -32.3371 -32.3371 -32.3371 -32.3201 -32.3201 -32.3199 -32.3199 -13.9581 -13.9581 -13.9544 -13.9544 -13.9301 -13.9301 -13.9068 -13.9068 -12.5699 -12.5699 -12.5560 -12.5560 -12.5201 -12.5201 -12.4958 -12.4958 -12.4910 -12.4910 -12.4741 -12.4741 -12.4612 -12.4612 -12.4352 -12.4352 3.8335 3.8335 4.6921 4.6921 5.8512 5.8512 5.8748 5.8748 5.9933 5.9933 6.0846 6.0846 6.1174 6.1174 6.1642 6.1642 6.1764 6.1764 6.2381 6.2381 6.2903 6.2903 6.3327 6.3327 6.3820 6.3820 6.4549 6.4549 6.5019 6.5019 6.5169 6.5169 6.5668 6.5668 6.6242 6.6242 6.7323 6.7323 6.7518 6.7518 6.7803 6.7803 6.8627 6.8627 6.9669 6.9669 7.0934 7.0934 7.4635 7.4635 7.5291 7.5291 8.4216 8.4216 9.4633 9.4633 9.7288 9.7288 9.7990 9.7990 10.0460 10.0460 10.2470 10.2470 10.5220 10.5220 10.6196 10.6196 10.6894 10.6894 10.9727 10.9727 11.5409 11.5409 11.6920 11.6920 11.9240 11.9240 12.2381 12.2381 12.3914 12.3914 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 0.3185 0.3185 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6796 ( 11237 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9425 -32.9425 -32.9374 -32.9374 -32.9312 -32.9312 -32.9307 -32.9307 -32.6175 -32.6175 -32.6174 -32.6174 -32.3379 -32.3379 -32.3378 -32.3378 -32.3200 -32.3200 -32.3200 -32.3200 -13.9800 -13.9800 -13.9772 -13.9772 -13.9563 -13.9563 -13.9371 -13.9371 -12.5930 -12.5930 -12.5792 -12.5792 -12.5695 -12.5695 -12.5585 -12.5585 -12.5236 -12.5236 -12.5057 -12.5057 -12.4728 -12.4728 -12.4300 -12.4300 4.7335 4.7335 5.2374 5.2374 5.9038 5.9038 5.9822 5.9822 6.0403 6.0403 6.0890 6.0890 6.1878 6.1878 6.2282 6.2282 6.2646 6.2646 6.3485 6.3485 6.3988 6.3988 6.4558 6.4558 6.4676 6.4676 6.4844 6.4844 6.5533 6.5533 6.5938 6.5938 6.6893 6.6893 6.6999 6.6999 6.7746 6.7746 6.7936 6.7936 6.8210 6.8210 6.8795 6.8795 7.1203 7.1203 7.2028 7.2028 7.7757 7.7757 7.8842 7.8842 8.5570 8.5570 8.8546 8.8546 9.3647 9.3647 9.4399 9.4399 9.8429 9.8429 9.9514 9.9514 9.9731 9.9731 9.9990 9.9990 10.5838 10.5838 10.6173 10.6173 11.5901 11.5901 11.7036 11.7036 11.7452 11.7452 11.8134 11.8134 12.0103 12.0103 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-1.0193 ( 11224 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9391 -32.9391 -32.9340 -32.9340 -32.9278 -32.9278 -32.9274 -32.9274 -32.6178 -32.6178 -32.6177 -32.6177 -32.3383 -32.3383 -32.3382 -32.3382 -32.3200 -32.3200 -32.3200 -32.3200 -13.9922 -13.9922 -13.9898 -13.9898 -13.9708 -13.9708 -13.9538 -13.9538 -12.6167 -12.6167 -12.6070 -12.6070 -12.6001 -12.6001 -12.5910 -12.5910 -12.5213 -12.5213 -12.5072 -12.5072 -12.4689 -12.4689 -12.4251 -12.4251 5.4232 5.4232 5.4319 5.4319 5.9768 5.9768 6.0388 6.0388 6.0665 6.0665 6.1075 6.1075 6.2163 6.2163 6.2550 6.2550 6.2832 6.2832 6.3172 6.3172 6.4397 6.4397 6.4520 6.4520 6.5132 6.5132 6.5557 6.5557 6.6034 6.6034 6.6566 6.6566 6.8135 6.8135 6.8476 6.8476 6.9012 6.9012 6.9091 6.9091 6.9198 6.9198 6.9753 6.9753 7.1682 7.1682 7.2488 7.2488 7.2778 7.2778 8.0194 8.0194 8.1937 8.1937 8.8466 8.8466 9.1226 9.1226 9.3102 9.3102 9.3658 9.3658 9.6295 9.6295 9.7453 9.7453 9.8574 9.8574 10.7399 10.7399 11.1627 11.1627 11.3295 11.3295 11.4585 11.4585 11.6961 11.6961 11.9218 11.9218 11.9761 11.9761 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 0.9986 0.9986 0.1221 0.1221 0.0000 0.0000 0.0000 0.0000 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 ( 11231 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9511 -32.9511 -32.9485 -32.9485 -32.9415 -32.9415 -32.9407 -32.9407 -32.6169 -32.6169 -32.6167 -32.6167 -32.3368 -32.3368 -32.3367 -32.3367 -32.3201 -32.3201 -32.3199 -32.3199 -13.9455 -13.9455 -13.9402 -13.9402 -13.9162 -13.9162 -13.9016 -13.9016 -12.5626 -12.5626 -12.5499 -12.5499 -12.5143 -12.5143 -12.4870 -12.4870 -12.4568 -12.4568 -12.4509 -12.4509 -12.4319 -12.4319 -12.4274 -12.4274 3.8014 3.8014 4.4816 4.4816 5.0550 5.0550 5.5493 5.5493 5.9472 5.9472 5.9934 5.9934 6.0364 6.0364 6.1083 6.1083 6.1249 6.1249 6.1420 6.1420 6.2554 6.2554 6.2792 6.2792 6.3265 6.3265 6.3724 6.3724 6.5280 6.5280 6.5615 6.5615 6.5759 6.5759 6.5979 6.5979 6.7184 6.7184 6.7324 6.7324 6.7823 6.7823 6.8179 6.8179 6.8327 6.8327 6.8460 6.8460 7.8403 7.8403 8.0740 8.0740 8.8754 8.8754 9.1262 9.1262 9.7137 9.7137 9.7347 9.7347 10.0858 10.0858 10.3526 10.3526 10.5186 10.5186 10.6411 10.6411 11.1988 11.1988 11.6178 11.6178 11.6272 11.6272 12.0165 12.0165 12.7014 12.7014 12.7970 12.7970 12.9921 12.9923 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 0.5865 0.5865 0.2323 0.2323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3398 ( 11249 PWs) bands (ev): -65.6777 -65.6777 -65.6777 -65.6777 -32.9477 -32.9477 -32.9450 -32.9450 -32.9382 -32.9382 -32.9375 -32.9375 -32.6171 -32.6171 -32.6170 -32.6170 -32.3371 -32.3371 -32.3371 -32.3371 -32.3200 -32.3200 -32.3200 -32.3200 -13.9555 -13.9555 -13.9507 -13.9507 -13.9281 -13.9281 -13.9146 -13.9146 -12.5610 -12.5610 -12.5459 -12.5459 -12.5233 -12.5233 -12.5000 -12.5000 -12.4927 -12.4927 -12.4835 -12.4835 -12.4555 -12.4555 -12.4430 -12.4430 4.1230 4.1230 4.7332 4.7332 5.2757 5.2757 5.6552 5.6552 6.0264 6.0264 6.0512 6.0512 6.1082 6.1082 6.1492 6.1492 6.1965 6.1965 6.2277 6.2277 6.2961 6.2961 6.3223 6.3223 6.3940 6.3940 6.4233 6.4233 6.5171 6.5171 6.5219 6.5219 6.5709 6.5709 6.6117 6.6117 6.7111 6.7111 6.7442 6.7442 6.7882 6.7882 6.8402 6.8402 6.8659 6.8659 6.9279 6.9279 7.8510 7.8510 8.0923 8.0923 8.9410 8.9410 9.1792 9.1792 9.6180 9.6180 9.7210 9.7210 10.0763 10.0763 10.2700 10.2700 10.3208 10.3208 10.4216 10.4216 10.9441 10.9441 11.2343 11.2343 11.2382 11.2382 11.5655 11.5655 11.8072 11.8072 12.3181 12.3181 12.4650 12.4650 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 0.9994 0.9994 0.4533 0.4533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6796 ( 11213 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9409 -32.9409 -32.9381 -32.9381 -32.9317 -32.9317 -32.9310 -32.9310 -32.6175 -32.6175 -32.6174 -32.6174 -32.3378 -32.3378 -32.3378 -32.3378 -32.3200 -32.3200 -32.3200 -32.3200 -13.9780 -13.9780 -13.9741 -13.9741 -13.9545 -13.9545 -13.9434 -13.9434 -12.5854 -12.5854 -12.5736 -12.5736 -12.5718 -12.5718 -12.5610 -12.5610 -12.5232 -12.5232 -12.5109 -12.5109 -12.4651 -12.4651 -12.4429 -12.4429 4.9212 4.9212 5.2381 5.2381 5.7046 5.7046 5.8101 5.8101 6.0635 6.0635 6.0949 6.0949 6.2121 6.2121 6.2343 6.2343 6.3170 6.3170 6.3512 6.3512 6.4029 6.4029 6.4389 6.4389 6.4819 6.4819 6.5263 6.5263 6.5581 6.5581 6.5959 6.5959 6.6751 6.6751 6.6958 6.6958 6.7518 6.7518 6.7862 6.7862 6.8144 6.8144 6.8710 6.8710 6.9587 6.9587 7.0529 7.0529 8.1532 8.1532 8.2547 8.2547 8.5793 8.5793 9.0528 9.0528 9.0686 9.0686 9.5100 9.5100 9.5579 9.5579 9.7564 9.7564 9.7902 9.7902 10.0053 10.0053 10.6991 10.6991 10.7960 10.7960 11.5011 11.5011 11.6531 11.6531 11.7103 11.7103 11.8195 11.8195 11.9046 11.9046 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 0.0582 0.0582 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0193 ( 11228 PWs) bands (ev): -65.6776 -65.6776 -65.6776 -65.6776 -32.9375 -32.9375 -32.9347 -32.9347 -32.9285 -32.9285 -32.9277 -32.9277 -32.6177 -32.6177 -32.6177 -32.6177 -32.3382 -32.3382 -32.3382 -32.3382 -32.3200 -32.3200 -32.3200 -32.3200 -13.9905 -13.9905 -13.9871 -13.9871 -13.9691 -13.9691 -13.9593 -13.9593 -12.6112 -12.6112 -12.6033 -12.6033 -12.6018 -12.6018 -12.5935 -12.5935 -12.5193 -12.5193 -12.5094 -12.5094 -12.4616 -12.4616 -12.4385 -12.4385 5.4645 5.4645 5.4654 5.4654 5.8989 5.8989 5.9221 5.9221 6.0072 6.0072 6.0651 6.0651 6.2320 6.2320 6.2412 6.2412 6.3211 6.3211 6.3752 6.3752 6.4640 6.4640 6.4748 6.4748 6.5117 6.5117 6.5502 6.5502 6.6507 6.6507 6.6625 6.6625 6.7842 6.7842 6.8434 6.8434 6.9011 6.9011 6.9070 6.9070 6.9314 6.9314 6.9697 6.9697 7.1555 7.1555 7.1783 7.1783 7.5123 7.5123 8.2921 8.2921 8.5134 8.5134 8.6937 8.6937 9.1622 9.1622 9.2918 9.2918 9.3648 9.3648 9.4589 9.4589 9.5343 9.5343 9.6991 9.6991 10.2911 10.2911 10.6049 10.6049 11.4113 11.4113 11.7622 11.7622 11.7909 11.7909 11.8501 11.8501 12.0304 12.0308 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 0.8063 0.8063 0.0000 0.0000 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 9.7185 ev ! total energy = -1078.59557255 Ry Harris-Foulkes estimate = -1078.59557255 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -474.92798288 Ry hartree contribution = 309.56804876 Ry xc contribution = -284.84051707 Ry ewald contribution = -628.39420217 Ry smearing contrib. (-TS) = -0.00091919 Ry convergence has been achieved in 10 iterations Writing output data file Y2MgCu2.save init_run : 3.46s CPU 3.58s WALL ( 1 calls) electrons : 75.47s CPU 76.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 3.01s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 63.05s CPU 63.79s WALL ( 11 calls) sum_band : 10.87s CPU 11.01s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.44s CPU 1.47s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 276 calls) cegterg : 61.24s CPU 61.90s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.30s WALL ( 132 calls) addusdens : 0.88s CPU 0.89s WALL ( 11 calls) Called by *egterg: h_psi : 41.58s CPU 42.29s WALL ( 538 calls) s_psi : 3.17s CPU 3.12s WALL ( 538 calls) g_psi : 0.02s CPU 0.05s WALL ( 394 calls) cdiaghg : 12.81s CPU 12.93s WALL ( 514 calls) cegterg:over : 2.36s CPU 2.38s WALL ( 394 calls) cegterg:upda : 1.60s CPU 1.52s WALL ( 394 calls) cegterg:last : 0.70s CPU 0.69s WALL ( 132 calls) cdiaghg:chol : 0.59s CPU 0.60s WALL ( 514 calls) cdiaghg:inve : 0.40s CPU 0.44s WALL ( 514 calls) cdiaghg:para : 0.92s CPU 0.89s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 35.38s CPU 36.02s WALL ( 538 calls) h_psi:vnl : 6.08s CPU 6.17s WALL ( 538 calls) add_vuspsi : 3.24s CPU 3.28s WALL ( 538 calls) General routines calbec : 3.98s CPU 4.03s WALL ( 670 calls) fft : 0.24s CPU 0.24s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 40.52s CPU 41.21s WALL ( 208336 calls) interpolate : 0.11s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 24.03s CPU 24.33s WALL ( 208759 calls) PWSCF : 1m24.58s CPU 1m27.12s WALL This run was terminated on: 15:50: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=