Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:55 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 47 13 2744 1304 193 Max 79 48 14 2749 1316 198 Sum 5005 3067 859 175709 83879 12435 bravais-lattice index = 14 lattice parameter (alat) = 13.7444 a.u. unit-cell volume = 1371.3867 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 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)= 13.744355 celldm(2)= 1.000000 celldm(3)= 0.609897 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.609897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.639622 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 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. # 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 Ga 13.00 69.72300 Ga( 1.00) Mg 10.00 24.30500 Mg( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2732704), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5465407), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8198111), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2732704), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5465407), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8198111), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2732704), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5465407), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8198111), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2732704), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5465407), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8198111), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 175709 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 83879 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 338, 122) NL pseudopotentials 0.63 Mb ( 169, 246) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2746) G-vector shells 0.01 Mb ( 1309) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 338, 488) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 0.92 Mb ( 246, 2, 122) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 101.97689, renormalised to 102.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.3 total cpu time spent up to now is 33.1 secs total energy = -1143.99749145 Ry Harris-Foulkes estimate = -1144.10649167 Ry estimated scf accuracy < 0.19285929 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.9 total cpu time spent up to now is 47.9 secs total energy = -1143.99827381 Ry Harris-Foulkes estimate = -1144.08916347 Ry estimated scf accuracy < 0.17293717 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 60.3 secs total energy = -1144.04171385 Ry Harris-Foulkes estimate = -1144.06421476 Ry estimated scf accuracy < 0.05689345 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 3.1 total cpu time spent up to now is 71.9 secs total energy = -1144.05238386 Ry Harris-Foulkes estimate = -1144.05302782 Ry estimated scf accuracy < 0.00170963 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 5.2 total cpu time spent up to now is 86.1 secs total energy = -1144.05269690 Ry Harris-Foulkes estimate = -1144.05278366 Ry estimated scf accuracy < 0.00015469 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.7 total cpu time spent up to now is 98.3 secs total energy = -1144.05274255 Ry Harris-Foulkes estimate = -1144.05275133 Ry estimated scf accuracy < 0.00001708 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.8 total cpu time spent up to now is 110.5 secs total energy = -1144.05274722 Ry Harris-Foulkes estimate = -1144.05274731 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 4.1 total cpu time spent up to now is 127.6 secs total energy = -1144.05274743 Ry Harris-Foulkes estimate = -1144.05274743 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 139.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10521 PWs) bands (ev): -66.3060 -66.3060 -66.3047 -66.3047 -66.3047 -66.3047 -33.5447 -33.5447 -33.5265 -33.5265 -33.5263 -33.5263 -33.2469 -33.2469 -33.2459 -33.2459 -33.2414 -33.2414 -32.9670 -32.9670 -32.9600 -32.9600 -32.9591 -32.9591 -32.9558 -32.9558 -32.9506 -32.9506 -32.9497 -32.9497 -14.5528 -14.5528 -14.5499 -14.5499 -14.4840 -14.4840 -13.1817 -13.1817 -13.1575 -13.1575 -13.1170 -13.1170 -13.0757 -13.0757 -13.0142 -13.0142 -12.9604 -12.9604 -5.5055 -5.5055 -5.4936 -5.4936 -5.1311 -5.1311 -5.1244 -5.1244 -5.1059 -5.1059 -5.0931 -5.0931 -5.0479 -5.0479 -5.0408 -5.0408 -5.0317 -5.0317 -4.6771 -4.6771 -4.6711 -4.6711 -4.6568 -4.6568 -4.6454 -4.6454 -4.6444 -4.6444 -4.6309 -4.6309 1.1469 1.1469 2.8976 2.8976 3.8614 3.8614 5.9994 5.9994 6.0010 6.0010 6.3757 6.3757 6.3893 6.3893 8.3247 8.3247 8.6348 8.6348 8.8159 8.8159 9.6372 9.6372 9.6592 9.6592 9.8783 9.8783 9.9067 9.9067 9.9424 9.9424 9.9448 9.9448 10.0356 10.0356 10.5077 10.5077 11.4959 11.4959 12.1734 12.1735 12.2030 12.2032 12.2979 12.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2733 ( 10497 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5445 -33.5445 -33.5262 -33.5261 -33.5259 -33.5259 -33.2469 -33.2469 -33.2462 -33.2460 -33.2412 -33.2412 -32.9671 -32.9671 -32.9600 -32.9600 -32.9593 -32.9592 -32.9557 -32.9557 -32.9506 -32.9506 -32.9496 -32.9496 -14.5547 -14.5544 -14.5513 -14.5513 -14.4871 -14.4871 -13.1834 -13.1834 -13.1558 -13.1558 -13.1221 -13.1218 -13.0818 -13.0818 -13.0201 -13.0201 -12.9613 -12.9613 -5.5048 -5.5048 -5.4938 -5.4937 -5.1303 -5.1294 -5.1261 -5.1244 -5.1031 -5.1031 -5.0947 -5.0947 -5.0462 -5.0462 -5.0417 -5.0416 -5.0315 -5.0315 -4.6764 -4.6764 -4.6712 -4.6712 -4.6549 -4.6537 -4.6490 -4.6478 -4.6413 -4.6413 -4.6311 -4.6311 1.3678 1.3678 3.0271 3.0271 3.7645 3.7645 6.1145 6.1306 6.1306 6.1358 6.6010 6.6010 6.6144 6.6355 7.1447 7.1447 8.3851 8.3851 8.4970 8.4970 8.9628 8.9628 8.9804 8.9836 9.8988 9.8988 9.9423 9.9434 10.2262 10.2262 10.2919 10.3051 10.3314 10.3314 10.8501 10.8501 11.7332 11.7332 11.7497 11.7858 12.3866 12.3866 12.5663 12.5663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5465 ( 10466 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5440 -33.5440 -33.5253 -33.5252 -33.5252 -33.5252 -33.2470 -33.2470 -33.2464 -33.2462 -33.2411 -33.2411 -32.9671 -32.9671 -32.9601 -32.9601 -32.9594 -32.9592 -32.9557 -32.9557 -32.9506 -32.9506 -32.9496 -32.9496 -14.5583 -14.5581 -14.5541 -14.5541 -14.4936 -14.4936 -13.1873 -13.1873 -13.1527 -13.1527 -13.1323 -13.1321 -13.0935 -13.0935 -13.0312 -13.0312 -12.9628 -12.9628 -5.5034 -5.5034 -5.4941 -5.4939 -5.1297 -5.1292 -5.1260 -5.1239 -5.0988 -5.0988 -5.0965 -5.0965 -5.0434 -5.0433 -5.0427 -5.0427 -5.0311 -5.0311 -4.6760 -4.6760 -4.6702 -4.6702 -4.6548 -4.6536 -4.6499 -4.6487 -4.6355 -4.6355 -4.6310 -4.6310 1.9850 1.9850 3.2212 3.2212 3.5834 3.5834 5.8329 5.8329 6.3499 6.3533 6.3533 6.3673 7.0790 7.0790 7.2984 7.2984 7.3201 7.3420 8.2589 8.2589 8.2646 8.2678 8.4954 8.4954 9.7161 9.7161 9.7570 9.7629 10.5638 10.5952 10.5952 10.5988 10.9938 10.9938 11.1487 11.1661 11.1661 11.2004 11.3146 11.3146 12.0710 12.0710 12.7433 12.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8198 ( 10484 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5438 -33.5438 -33.5248 -33.5248 -33.5248 -33.5248 -33.2470 -33.2470 -33.2465 -33.2465 -33.2410 -33.2410 -32.9672 -32.9672 -32.9602 -32.9602 -32.9594 -32.9594 -32.9557 -32.9557 -32.9506 -32.9506 -32.9496 -32.9496 -14.5600 -14.5600 -14.5555 -14.5555 -14.4969 -14.4969 -13.1895 -13.1895 -13.1514 -13.1514 -13.1374 -13.1374 -13.0991 -13.0991 -13.0363 -13.0363 -12.9634 -12.9634 -5.5027 -5.5027 -5.4941 -5.4941 -5.1303 -5.1303 -5.1238 -5.1238 -5.1000 -5.1000 -5.0940 -5.0940 -5.0442 -5.0442 -5.0409 -5.0409 -5.0309 -5.0309 -4.6763 -4.6763 -4.6693 -4.6693 -4.6571 -4.6571 -4.6468 -4.6468 -4.6335 -4.6335 -4.6302 -4.6302 2.8052 2.8052 2.8091 2.8091 3.4982 3.4982 5.5454 5.5454 6.2748 6.2748 6.4737 6.4737 6.4927 6.4927 7.9248 7.9248 7.9332 7.9332 7.9694 7.9694 8.0091 8.0091 8.5459 8.5459 9.2557 9.2557 9.2918 9.2918 10.7087 10.7087 10.7593 10.7593 10.9222 10.9222 10.9763 10.9763 11.3882 11.3882 11.6613 11.6613 11.7956 11.7956 12.5050 12.5057 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 0.0959 0.0959 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 10503 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5424 -33.5424 -33.5288 -33.5288 -33.5264 -33.5264 -33.2469 -33.2469 -33.2461 -33.2461 -33.2412 -33.2412 -32.9670 -32.9670 -32.9601 -32.9601 -32.9592 -32.9592 -32.9558 -32.9558 -32.9506 -32.9506 -32.9495 -32.9495 -14.5515 -14.5503 -14.5426 -14.5412 -14.4923 -14.4920 -13.1771 -13.1720 -13.1519 -13.1413 -13.1163 -13.1113 -13.0783 -13.0783 -13.0211 -13.0190 -12.9777 -12.9760 -5.5054 -5.5054 -5.4932 -5.4932 -5.1303 -5.1303 -5.1255 -5.1255 -5.1041 -5.1041 -5.0946 -5.0946 -5.0478 -5.0478 -5.0406 -5.0406 -5.0311 -5.0311 -4.6764 -4.6764 -4.6721 -4.6721 -4.6554 -4.6552 -4.6475 -4.6472 -4.6420 -4.6418 -4.6324 -4.6324 1.3750 1.3753 2.7189 2.7224 3.4487 3.4545 5.4645 5.4745 5.9594 5.9631 7.2038 7.2220 7.4432 7.4596 8.3518 8.3687 8.4160 8.4166 8.6457 8.6457 8.9269 8.9287 9.1674 9.1920 9.4084 9.4093 9.8328 9.8408 9.9278 9.9443 10.2047 10.2061 10.7374 10.7399 11.1507 11.1636 11.7190 11.7384 12.0610 12.0738 12.1185 12.1280 12.5335 12.5453 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 0.9859 0.9196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2733 ( 10498 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5422 -33.5422 -33.5284 -33.5284 -33.5260 -33.5260 -33.2469 -33.2469 -33.2463 -33.2461 -33.2412 -33.2412 -32.9671 -32.9670 -32.9602 -32.9601 -32.9593 -32.9592 -32.9558 -32.9558 -32.9506 -32.9506 -32.9496 -32.9496 -14.5531 -14.5520 -14.5442 -14.5429 -14.4952 -14.4950 -13.1785 -13.1736 -13.1514 -13.1404 -13.1204 -13.1149 -13.0849 -13.0849 -13.0266 -13.0243 -12.9790 -12.9773 -5.5046 -5.5046 -5.4934 -5.4932 -5.1297 -5.1291 -5.1266 -5.1254 -5.1019 -5.1018 -5.0958 -5.0954 -5.0461 -5.0460 -5.0416 -5.0415 -5.0309 -5.0309 -4.6760 -4.6757 -4.6723 -4.6719 -4.6540 -4.6530 -4.6496 -4.6487 -4.6397 -4.6397 -4.6324 -4.6319 1.5856 1.5860 2.8614 2.8648 3.4520 3.4575 5.6495 5.6634 6.0109 6.0199 7.1329 7.1421 7.3631 7.3908 7.6685 7.6818 7.9582 7.9634 8.3507 8.3608 8.6988 8.7096 8.8672 8.8859 9.7677 9.7784 9.9603 9.9817 10.1303 10.1659 10.1881 10.1963 10.4505 10.4695 11.3580 11.3622 11.8424 11.8705 12.0221 12.0477 12.0722 12.0830 12.5960 12.6217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5465 ( 10485 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5416 -33.5416 -33.5276 -33.5276 -33.5253 -33.5252 -33.2469 -33.2469 -33.2464 -33.2462 -33.2412 -33.2411 -32.9671 -32.9671 -32.9602 -32.9602 -32.9593 -32.9592 -32.9558 -32.9557 -32.9506 -32.9506 -32.9496 -32.9496 -14.5565 -14.5554 -14.5477 -14.5464 -14.5012 -14.5010 -13.1819 -13.1775 -13.1517 -13.1404 -13.1271 -13.1209 -13.0980 -13.0979 -13.0367 -13.0341 -12.9810 -12.9794 -5.5032 -5.5032 -5.4936 -5.4935 -5.1290 -5.1288 -5.1264 -5.1247 -5.0986 -5.0984 -5.0968 -5.0965 -5.0434 -5.0432 -5.0425 -5.0425 -5.0306 -5.0306 -4.6756 -4.6754 -4.6713 -4.6711 -4.6539 -4.6531 -4.6504 -4.6493 -4.6350 -4.6347 -4.6315 -4.6313 2.1707 2.1713 3.1408 3.1432 3.4335 3.4370 5.4670 5.4694 6.1553 6.1660 6.7148 6.7165 6.7978 6.8092 7.7421 7.7678 7.9560 7.9762 8.0702 8.0833 8.1653 8.1786 8.4135 8.4268 9.6953 9.7070 10.0702 10.0747 10.1731 10.2220 10.4269 10.4691 10.6188 10.6544 10.8927 10.9231 11.4615 11.4836 11.7475 11.7594 12.2784 12.2837 12.7645 12.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8198 ( 10510 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5414 -33.5414 -33.5272 -33.5272 -33.5249 -33.5249 -33.2470 -33.2470 -33.2464 -33.2464 -33.2412 -33.2412 -32.9672 -32.9671 -32.9603 -32.9603 -32.9593 -32.9593 -32.9558 -32.9558 -32.9506 -32.9506 -32.9496 -32.9496 -14.5582 -14.5572 -14.5494 -14.5482 -14.5042 -14.5041 -13.1839 -13.1799 -13.1528 -13.1425 -13.1284 -13.1232 -13.1045 -13.1044 -13.0413 -13.0386 -12.9818 -12.9803 -5.5026 -5.5026 -5.4937 -5.4937 -5.1294 -5.1294 -5.1246 -5.1246 -5.0992 -5.0992 -5.0948 -5.0948 -5.0442 -5.0442 -5.0407 -5.0407 -5.0304 -5.0304 -4.6756 -4.6756 -4.6704 -4.6704 -4.6557 -4.6557 -4.6482 -4.6482 -4.6330 -4.6330 -4.6305 -4.6305 2.9071 2.9077 2.9248 2.9254 3.4110 3.4110 5.0076 5.0082 6.1919 6.1928 6.5581 6.5690 7.1057 7.1240 7.5291 7.5499 7.6568 7.6727 8.1274 8.1484 8.1974 8.2042 8.2903 8.3013 9.7534 9.7721 9.9713 9.9954 10.1466 10.1656 10.4537 10.4787 10.5485 10.6033 10.8684 10.9309 11.5092 11.5101 11.8691 11.8716 12.3963 12.4078 12.4322 12.4341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10474 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5387 -33.5387 -33.5325 -33.5325 -33.5263 -33.5263 -33.2468 -33.2468 -33.2463 -33.2463 -33.2411 -33.2411 -32.9670 -32.9670 -32.9602 -32.9602 -32.9592 -32.9592 -32.9558 -32.9558 -32.9506 -32.9506 -32.9494 -32.9494 -14.5501 -14.5501 -14.5270 -14.5270 -14.5061 -14.5061 -13.1678 -13.1678 -13.1331 -13.1331 -13.1141 -13.1141 -13.0683 -13.0683 -13.0383 -13.0383 -12.9922 -12.9922 -5.5052 -5.5052 -5.4927 -5.4927 -5.1291 -5.1291 -5.1269 -5.1269 -5.1013 -5.1013 -5.0971 -5.0971 -5.0477 -5.0477 -5.0405 -5.0405 -5.0304 -5.0304 -4.6753 -4.6753 -4.6734 -4.6734 -4.6532 -4.6532 -4.6494 -4.6494 -4.6390 -4.6390 -4.6348 -4.6348 1.8341 1.8341 2.2506 2.2506 3.1560 3.1560 5.2289 5.2289 6.5467 6.5467 7.1261 7.1261 8.1852 8.1852 8.4457 8.4457 8.5144 8.5144 8.5920 8.5920 8.6841 8.6841 9.0327 9.0327 9.3614 9.3614 9.3763 9.3763 9.6807 9.6807 10.6508 10.6508 11.2629 11.2629 11.3173 11.3173 11.8197 11.8197 12.0250 12.0250 12.0666 12.0666 12.1336 12.1336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2733 ( 10500 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5384 -33.5384 -33.5322 -33.5322 -33.5260 -33.5260 -33.2469 -33.2468 -33.2463 -33.2462 -33.2411 -33.2411 -32.9671 -32.9670 -32.9603 -32.9601 -32.9593 -32.9592 -32.9559 -32.9558 -32.9506 -32.9506 -32.9495 -32.9495 -14.5518 -14.5517 -14.5293 -14.5289 -14.5089 -14.5084 -13.1692 -13.1680 -13.1366 -13.1343 -13.1170 -13.1164 -13.0747 -13.0734 -13.0422 -13.0420 -12.9951 -12.9948 -5.5045 -5.5045 -5.4929 -5.4928 -5.1287 -5.1285 -5.1274 -5.1267 -5.1004 -5.0996 -5.0979 -5.0964 -5.0460 -5.0459 -5.0415 -5.0413 -5.0303 -5.0303 -4.6754 -4.6747 -4.6736 -4.6730 -4.6527 -4.6522 -4.6503 -4.6500 -4.6378 -4.6370 -4.6349 -4.6332 2.0170 2.0182 2.4247 2.4260 3.2155 3.2215 5.4199 5.4305 6.5960 6.5997 6.6543 6.6637 7.7946 7.8001 7.9528 7.9878 8.2127 8.2276 8.4452 8.4594 8.5335 8.5378 8.8258 8.8417 9.4253 9.4342 9.8788 9.8961 10.0198 10.0274 10.4039 10.4099 10.8705 10.8743 11.0587 11.0709 11.3674 11.3845 12.2501 12.2789 12.5047 12.5133 12.6437 12.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5465 ( 10500 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5377 -33.5377 -33.5316 -33.5315 -33.5253 -33.5253 -33.2469 -33.2468 -33.2464 -33.2463 -33.2412 -33.2412 -32.9671 -32.9670 -32.9603 -32.9602 -32.9593 -32.9592 -32.9559 -32.9558 -32.9506 -32.9506 -32.9496 -32.9496 -14.5551 -14.5550 -14.5336 -14.5331 -14.5141 -14.5136 -13.1717 -13.1705 -13.1424 -13.1399 -13.1224 -13.1221 -13.0853 -13.0837 -13.0487 -13.0484 -12.9996 -12.9993 -5.5031 -5.5031 -5.4932 -5.4931 -5.1281 -5.1279 -5.1271 -5.1260 -5.0984 -5.0977 -5.0974 -5.0964 -5.0433 -5.0432 -5.0423 -5.0423 -5.0301 -5.0301 -4.6748 -4.6742 -4.6728 -4.6724 -4.6525 -4.6523 -4.6511 -4.6504 -4.6344 -4.6331 -4.6329 -4.6316 2.5271 2.5296 2.8409 2.8426 3.3126 3.3195 5.3548 5.3584 6.0291 6.0463 6.3675 6.3691 7.5065 7.5075 7.6177 7.6415 7.9654 7.9800 8.1752 8.1784 8.4468 8.4584 8.5524 8.5579 9.3973 9.4040 10.1064 10.1253 10.1615 10.1621 10.5340 10.5652 10.6479 10.6638 10.8016 10.8117 10.9692 10.9827 11.9333 11.9643 12.3618 12.3839 12.6166 12.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.8198 ( 10484 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5374 -33.5374 -33.5312 -33.5312 -33.5249 -33.5249 -33.2469 -33.2469 -33.2463 -33.2463 -33.2413 -33.2413 -32.9671 -32.9671 -32.9603 -32.9603 -32.9592 -32.9592 -32.9559 -32.9559 -32.9506 -32.9506 -32.9496 -32.9496 -14.5568 -14.5568 -14.5356 -14.5356 -14.5165 -14.5165 -13.1728 -13.1728 -13.1446 -13.1446 -13.1254 -13.1254 -13.0891 -13.0891 -13.0511 -13.0511 -13.0013 -13.0013 -5.5024 -5.5024 -5.4933 -5.4933 -5.1280 -5.1280 -5.1259 -5.1259 -5.0979 -5.0979 -5.0960 -5.0960 -5.0442 -5.0442 -5.0404 -5.0404 -5.0299 -5.0299 -4.6743 -4.6743 -4.6720 -4.6720 -4.6536 -4.6536 -4.6502 -4.6502 -4.6321 -4.6321 -4.6310 -4.6310 3.0459 3.0459 3.1085 3.1085 3.2471 3.2471 4.6606 4.6606 6.0299 6.0299 6.6036 6.6036 7.2723 7.2723 7.5760 7.5760 7.9472 7.9472 7.9812 7.9812 8.1799 8.1799 8.3992 8.3992 9.8784 9.8784 9.9053 9.9053 10.0659 10.0659 10.3670 10.3670 10.7404 10.7404 11.0154 11.0154 11.2306 11.2306 11.9851 11.9853 12.0717 12.0717 12.3042 12.3043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10493 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5387 -33.5387 -33.5326 -33.5326 -33.5263 -33.5263 -33.2468 -33.2468 -33.2463 -33.2463 -33.2411 -33.2411 -32.9670 -32.9670 -32.9602 -32.9602 -32.9592 -32.9592 -32.9558 -32.9558 -32.9506 -32.9506 -32.9495 -32.9495 -14.5495 -14.5495 -14.5280 -14.5280 -14.5057 -14.5057 -13.1647 -13.1647 -13.1399 -13.1399 -13.1115 -13.1115 -13.0690 -13.0690 -13.0345 -13.0345 -12.9943 -12.9943 -5.5052 -5.5052 -5.4927 -5.4927 -5.1291 -5.1291 -5.1269 -5.1269 -5.1013 -5.1013 -5.0970 -5.0970 -5.0477 -5.0477 -5.0405 -5.0405 -5.0305 -5.0305 -4.6753 -4.6753 -4.6734 -4.6734 -4.6532 -4.6532 -4.6494 -4.6494 -4.6390 -4.6390 -4.6348 -4.6348 1.7652 1.7652 2.4961 2.4961 2.8913 2.8913 5.8213 5.8213 5.9430 5.9430 7.0119 7.0119 8.2960 8.2960 8.4048 8.4048 8.5138 8.5138 8.6022 8.6022 8.9161 8.9161 9.0257 9.0257 9.2328 9.2328 9.6081 9.6081 9.6389 9.6389 10.6780 10.6780 11.2153 11.2153 11.2648 11.2648 11.8928 11.8928 11.9576 11.9576 11.9904 11.9904 12.0196 12.0196 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 0.3633 0.3633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2733 ( 10478 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5384 -33.5384 -33.5322 -33.5322 -33.5260 -33.5260 -33.2469 -33.2468 -33.2463 -33.2462 -33.2411 -33.2411 -32.9670 -32.9670 -32.9602 -32.9602 -32.9593 -32.9592 -32.9558 -32.9558 -32.9506 -32.9506 -32.9495 -32.9495 -14.5512 -14.5512 -14.5301 -14.5299 -14.5084 -14.5081 -13.1660 -13.1648 -13.1424 -13.1418 -13.1146 -13.1140 -13.0750 -13.0744 -13.0383 -13.0383 -12.9970 -12.9969 -5.5045 -5.5045 -5.4929 -5.4928 -5.1287 -5.1285 -5.1274 -5.1267 -5.1003 -5.0998 -5.0974 -5.0968 -5.0459 -5.0459 -5.0414 -5.0413 -5.0303 -5.0303 -4.6752 -4.6748 -4.6734 -4.6732 -4.6526 -4.6522 -4.6503 -4.6500 -4.6377 -4.6372 -4.6343 -4.6336 1.9548 1.9557 2.6513 2.6517 2.9901 2.9914 5.8951 5.8976 6.0171 6.0203 6.8311 6.8366 7.5233 7.5284 8.1345 8.1488 8.2009 8.2046 8.4765 8.4984 8.5581 8.5675 8.8185 8.8315 9.6823 9.6863 9.6921 9.6986 9.9664 9.9723 10.6168 10.6188 10.8612 10.8637 11.2141 11.2203 11.2695 11.2811 12.1359 12.1385 12.4470 12.4492 12.5824 12.6033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5465 ( 10509 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5377 -33.5377 -33.5315 -33.5315 -33.5253 -33.5253 -33.2469 -33.2469 -33.2464 -33.2463 -33.2412 -33.2412 -32.9671 -32.9671 -32.9603 -32.9602 -32.9593 -32.9592 -32.9559 -32.9558 -32.9506 -32.9506 -32.9496 -32.9496 -14.5546 -14.5545 -14.5343 -14.5342 -14.5136 -14.5133 -13.1684 -13.1674 -13.1478 -13.1467 -13.1208 -13.1202 -13.0857 -13.0847 -13.0449 -13.0448 -13.0014 -13.0013 -5.5031 -5.5031 -5.4932 -5.4931 -5.1281 -5.1280 -5.1271 -5.1260 -5.0985 -5.0977 -5.0970 -5.0966 -5.0433 -5.0432 -5.0423 -5.0423 -5.0301 -5.0301 -4.6747 -4.6744 -4.6727 -4.6725 -4.6526 -4.6523 -4.6511 -4.6504 -4.6343 -4.6336 -4.6324 -4.6317 2.4789 2.4806 3.0047 3.0056 3.1883 3.1898 5.2823 5.2838 6.2898 6.2961 6.4091 6.4116 7.1597 7.1619 7.6095 7.6185 7.9765 7.9772 8.2289 8.2316 8.2564 8.2571 8.7277 8.7336 9.6647 9.6674 9.9529 9.9591 10.2578 10.2659 10.4637 10.4691 10.7465 10.7567 10.8669 10.8705 10.9986 11.0179 11.7276 11.7434 12.3319 12.3388 12.7606 12.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8198 ( 10508 PWs) bands (ev): -66.3059 -66.3059 -66.3047 -66.3047 -66.3047 -66.3047 -33.5374 -33.5374 -33.5311 -33.5311 -33.5250 -33.5250 -33.2469 -33.2469 -33.2463 -33.2463 -33.2413 -33.2413 -32.9671 -32.9671 -32.9603 -32.9603 -32.9593 -32.9593 -32.9559 -32.9559 -32.9506 -32.9506 -32.9497 -32.9497 -14.5563 -14.5563 -14.5364 -14.5364 -14.5161 -14.5161 -13.1697 -13.1697 -13.1502 -13.1502 -13.1240 -13.1240 -13.0898 -13.0898 -13.0475 -13.0475 -13.0032 -13.0032 -5.5024 -5.5024 -5.4933 -5.4933 -5.1281 -5.1281 -5.1259 -5.1259 -5.0980 -5.0980 -5.0960 -5.0960 -5.0442 -5.0442 -5.0404 -5.0404 -5.0300 -5.0300 -4.6743 -4.6743 -4.6720 -4.6720 -4.6536 -4.6536 -4.6502 -4.6502 -4.6321 -4.6321 -4.6310 -4.6310 3.0431 3.0431 3.0825 3.0825 3.2862 3.2862 4.6154 4.6154 6.1724 6.1724 6.7951 6.7951 6.9278 6.9278 7.3972 7.3972 7.8585 7.8585 8.0788 8.0788 8.0999 8.0999 8.7736 8.7736 9.8888 9.8888 9.8999 9.8999 10.1782 10.1782 10.2963 10.2963 10.7650 10.7650 10.8666 10.8666 11.2752 11.2752 12.0412 12.0412 12.0849 12.0849 12.3190 12.3190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2252 ev ! total energy = -1144.05274743 Ry Harris-Foulkes estimate = -1144.05274743 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -670.42161297 Ry hartree contribution = 385.05411497 Ry xc contribution = -237.00887566 Ry ewald contribution = -621.67626218 Ry smearing contrib. (-TS) = -0.00011158 Ry convergence has been achieved in 9 iterations Writing output data file YMgGa.save init_run : 5.05s CPU 5.25s WALL ( 1 calls) electrons : 127.54s CPU 131.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 4.25s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 107.53s CPU 110.72s WALL ( 10 calls) sum_band : 17.39s CPU 17.54s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 2.56s CPU 2.56s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 336 calls) cegterg : 103.45s CPU 106.48s WALL ( 160 calls) Called by sum_band: sum_band:bec : 3.39s CPU 3.39s WALL ( 160 calls) addusdens : 1.61s CPU 1.61s WALL ( 10 calls) Called by *egterg: h_psi : 57.66s CPU 58.61s WALL ( 746 calls) s_psi : 9.48s CPU 9.58s WALL ( 746 calls) g_psi : 0.13s CPU 0.12s WALL ( 570 calls) cdiaghg : 23.35s CPU 23.86s WALL ( 714 calls) cegterg:over : 6.23s CPU 6.25s WALL ( 570 calls) cegterg:upda : 5.11s CPU 5.18s WALL ( 570 calls) cegterg:last : 2.49s CPU 2.50s WALL ( 160 calls) cdiaghg:chol : 1.16s CPU 1.23s WALL ( 714 calls) cdiaghg:inve : 1.05s CPU 1.07s WALL ( 714 calls) cdiaghg:para : 2.46s CPU 2.47s WALL ( 1428 calls) Called by h_psi: h_psi:vloc : 43.59s CPU 44.22s WALL ( 746 calls) h_psi:vnl : 13.94s CPU 14.23s WALL ( 746 calls) add_vuspsi : 6.46s CPU 6.56s WALL ( 746 calls) General routines calbec : 10.30s CPU 10.50s WALL ( 906 calls) fft : 0.31s CPU 0.33s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 47.48s CPU 48.04s WALL ( 244360 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 21.00s CPU 21.26s WALL ( 244744 calls) PWSCF : 2m23.19s CPU 2m31.65s WALL This run was terminated on: 11:51:26 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=