Program PWSCF v.5.1.1 starts on 3Nov2015 at 23:56:44 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 41 12 4007 813 128 Max 120 42 13 4010 832 131 Sum 5731 1993 583 192393 39485 6213 bravais-lattice index = 14 lattice parameter (alat) = 13.6438 a.u. unit-cell volume = 1201.2359 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.643822 celldm(2)= 1.000000 celldm(3)= 0.546122 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 0.546122 ) 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 1.831093 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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: /home/autes/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 Al 3.00 26.98150 Al( 1.00) Pd 10.00 106.42000 Pd( 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 0.3051822), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6103644), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9155465), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3051822), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6103644), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9155465), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3051822), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6103644), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9155465), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3051822), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6103644), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9155465), 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: 192393 G-vectors FFT dimensions: ( 96, 96, 54) Smooth grid: 39485 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 222, 86) NL pseudopotentials 0.52 Mb ( 111, 306) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4009) G-vector shells 0.01 Mb ( 1874) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 222, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 71.97929, renormalised to 72.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 50.1 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.30 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 = 5.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 74.1 secs total energy = -469.36527748 Ry Harris-Foulkes estimate = -469.54687456 Ry estimated scf accuracy < 0.46299821 Ry iteration # 2 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.1 secs total energy = -469.44450472 Ry Harris-Foulkes estimate = -469.48329092 Ry estimated scf accuracy < 0.12789637 Ry iteration # 3 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.9 secs total energy = -469.45172802 Ry Harris-Foulkes estimate = -469.46024745 Ry estimated scf accuracy < 0.02593300 Ry iteration # 4 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 3.4 total cpu time spent up to now is 113.8 secs total energy = -469.45470129 Ry Harris-Foulkes estimate = -469.45693555 Ry estimated scf accuracy < 0.00798550 Ry iteration # 5 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 125.6 secs total energy = -469.45500913 Ry Harris-Foulkes estimate = -469.45562193 Ry estimated scf accuracy < 0.00162038 Ry iteration # 6 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 4.2 total cpu time spent up to now is 143.0 secs total energy = -469.45515344 Ry Harris-Foulkes estimate = -469.45567357 Ry estimated scf accuracy < 0.00130417 Ry iteration # 7 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.1 total cpu time spent up to now is 157.6 secs total energy = -469.45534595 Ry Harris-Foulkes estimate = -469.45564342 Ry estimated scf accuracy < 0.00064880 Ry iteration # 8 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 2.6 total cpu time spent up to now is 170.4 secs total energy = -469.45548295 Ry Harris-Foulkes estimate = -469.45549310 Ry estimated scf accuracy < 0.00003508 Ry iteration # 9 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 3.2 total cpu time spent up to now is 184.2 secs total energy = -469.45549166 Ry Harris-Foulkes estimate = -469.45549236 Ry estimated scf accuracy < 0.00000198 Ry iteration # 10 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 3.3 total cpu time spent up to now is 200.6 secs total energy = -469.45549204 Ry Harris-Foulkes estimate = -469.45549205 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 3.4 total cpu time spent up to now is 216.8 secs total energy = -469.45549204 Ry Harris-Foulkes estimate = -469.45549223 Ry estimated scf accuracy < 0.00000066 Ry iteration # 12 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 2.9 total cpu time spent up to now is 230.2 secs total energy = -469.45549213 Ry Harris-Foulkes estimate = -469.45549212 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 243.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4965 PWs) bands (ev): -31.1629 -31.1629 -31.1432 -31.1432 -31.1431 -31.1431 -12.2061 -12.2061 -12.1955 -12.1955 -12.1181 -12.1181 -10.8528 -10.8528 -10.8245 -10.8245 -10.7237 -10.7237 -10.6867 -10.6867 -10.6764 -10.6764 -10.6607 -10.6607 3.1104 3.1104 5.9264 5.9264 6.0074 6.0074 6.1849 6.1849 6.8691 6.8691 7.2666 7.2666 7.2817 7.2817 7.3174 7.3174 7.4980 7.4980 7.5083 7.5083 7.5089 7.5089 7.6693 7.6693 7.6988 7.6988 7.9002 7.9002 8.0436 8.0436 8.0870 8.0870 8.1507 8.1507 8.8637 8.8637 8.9933 8.9933 9.0423 9.0423 9.0585 9.0585 9.1780 9.1780 12.2495 12.2495 12.2570 12.2570 12.2743 12.2743 12.3992 12.3993 12.4772 12.4772 13.3117 13.3117 13.3240 13.3240 13.3490 13.3490 13.3713 13.3713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3052 ( 4995 PWs) bands (ev): -31.1608 -31.1608 -31.1418 -31.1418 -31.1417 -31.1417 -12.2095 -12.2095 -12.2031 -12.2015 -12.1281 -12.1281 -10.8516 -10.8516 -10.8231 -10.8231 -10.7442 -10.7416 -10.7043 -10.7043 -10.7015 -10.7015 -10.6616 -10.6611 3.4186 3.4186 5.8812 5.9229 5.9499 5.9499 6.4730 6.4730 7.0195 7.0223 7.0223 7.1417 7.1417 7.1874 7.3167 7.4377 7.5709 7.5709 7.6055 7.6055 7.6200 7.6305 7.7597 7.7597 7.8552 7.8552 7.8894 7.9820 8.0001 8.0522 8.0522 8.0625 8.1167 8.1167 8.7326 8.7326 9.0192 9.0329 9.2201 9.2201 9.3609 9.3863 9.3863 9.3957 10.7787 10.7787 12.1238 12.1238 12.1593 12.1774 12.3132 12.3132 12.6261 12.6261 12.9047 12.9047 12.9048 12.9142 13.3849 13.3849 13.3922 13.3985 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 0.0000 0.0000 0.0000 0.0000 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 0.6104 ( 4935 PWs) bands (ev): -31.1567 -31.1567 -31.1387 -31.1387 -31.1386 -31.1386 -12.2172 -12.2171 -12.2171 -12.2156 -12.1492 -12.1492 -10.8546 -10.8546 -10.8216 -10.8216 -10.7851 -10.7827 -10.7524 -10.7524 -10.7276 -10.7276 -10.6587 -10.6584 4.2548 4.2548 5.7711 5.7852 5.7852 5.8066 7.0196 7.0315 7.0315 7.1514 7.1517 7.1517 7.3012 7.3012 7.3863 7.5095 7.5803 7.5803 7.6868 7.6903 7.7882 7.7882 7.7971 7.7971 7.8639 7.8799 7.9975 8.0549 8.1004 8.1004 8.2131 8.2131 8.2746 8.2746 8.3718 8.3718 9.0771 9.0771 9.2052 9.2163 9.3189 9.3189 10.1788 10.1788 10.2317 10.2697 11.1007 11.1007 11.3028 11.3228 11.3228 11.3748 12.1670 12.1670 13.2407 13.2474 13.2474 13.2658 13.3288 13.3288 13.3783 13.3897 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 0.7592 0.4203 0.4203 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9155 ( 4898 PWs) bands (ev): -31.1546 -31.1546 -31.1372 -31.1372 -31.1371 -31.1371 -12.2239 -12.2239 -12.2214 -12.2214 -12.1603 -12.1603 -10.8597 -10.8597 -10.8230 -10.8230 -10.8044 -10.8044 -10.7736 -10.7736 -10.7357 -10.7357 -10.6564 -10.6564 5.0085 5.0085 5.6943 5.6943 5.7136 5.7136 6.6212 6.6212 7.1355 7.1355 7.1693 7.1693 7.4746 7.4746 7.5599 7.5599 7.6664 7.6664 7.7066 7.7066 7.8238 7.8238 7.8828 7.8828 7.9917 7.9917 8.0661 8.0661 8.0738 8.0738 8.1162 8.1162 8.3405 8.3405 8.5090 8.5090 9.0295 9.0295 9.2910 9.2910 9.3213 9.3213 9.8747 9.8747 10.7270 10.7270 10.7281 10.7281 10.9487 10.9487 11.0223 11.0223 11.9735 11.9735 13.0631 13.0631 13.1244 13.1244 13.8427 13.8427 13.8652 13.8655 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 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 ( 4961 PWs) bands (ev): -31.1602 -31.1602 -31.1457 -31.1456 -31.1433 -31.1433 -12.2019 -12.2011 -12.1889 -12.1880 -12.1286 -12.1284 -10.8448 -10.8416 -10.8152 -10.8095 -10.7221 -10.7203 -10.7049 -10.7013 -10.6803 -10.6766 -10.6737 -10.6670 3.3238 3.3239 5.3692 5.3827 5.8719 5.9085 6.5280 6.5532 6.9528 6.9532 7.1053 7.1203 7.2564 7.2650 7.3056 7.3111 7.4283 7.4345 7.4764 7.4768 7.5550 7.5993 7.6773 7.7036 7.7046 7.7148 7.8267 7.8278 7.9792 7.9874 8.0516 8.0596 8.2347 8.2605 8.2822 8.3541 8.4046 8.4961 9.1803 9.1953 10.0314 10.0863 10.4089 10.4467 11.5631 11.5960 11.9663 11.9687 12.0785 12.1300 12.3011 12.3021 12.5237 12.5375 12.8744 12.8980 12.9710 12.9930 13.3383 13.3396 13.6295 13.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3052 ( 4955 PWs) bands (ev): -31.1583 -31.1583 -31.1441 -31.1441 -31.1418 -31.1418 -12.2065 -12.2055 -12.1954 -12.1939 -12.1379 -12.1376 -10.8446 -10.8405 -10.8139 -10.8070 -10.7402 -10.7366 -10.7218 -10.7208 -10.7033 -10.6952 -10.6798 -10.6732 3.6126 3.6131 5.4860 5.5047 5.8605 5.8970 6.7143 6.7450 6.9917 7.0215 7.1035 7.1400 7.1603 7.2322 7.3318 7.4097 7.4875 7.5276 7.5343 7.5699 7.6340 7.6511 7.7303 7.7346 7.7710 7.8048 7.8465 7.9354 7.9448 7.9858 8.0392 8.0543 8.2085 8.2353 8.3707 8.4509 8.5069 8.6655 9.1602 9.1925 10.1783 10.2350 10.4719 10.5104 10.7852 10.7885 11.3777 11.3976 11.7956 11.8132 12.2720 12.2780 12.4067 12.4494 12.5916 12.6137 13.0624 13.0952 13.2307 13.2373 13.6097 13.6201 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 0.0127 0.0030 0.0000 0.0000 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 0.6104 ( 4934 PWs) bands (ev): -31.1544 -31.1544 -31.1410 -31.1410 -31.1387 -31.1387 -12.2171 -12.2158 -12.2081 -12.2067 -12.1575 -12.1572 -10.8491 -10.8449 -10.8125 -10.8051 -10.7805 -10.7773 -10.7641 -10.7615 -10.7330 -10.7234 -10.6786 -10.6747 4.3811 4.3825 5.6538 5.6704 5.7853 5.8100 6.9713 7.0479 7.0765 7.1060 7.1785 7.2122 7.3083 7.3652 7.4329 7.4689 7.5325 7.5619 7.6155 7.7155 7.7439 7.7576 7.7700 7.8309 7.8595 7.9129 7.9397 8.0260 8.0453 8.0688 8.1692 8.1886 8.2486 8.2913 8.3755 8.3867 8.9571 9.0117 9.0950 9.1459 9.5830 9.6071 10.1964 10.2070 10.7722 10.7798 10.8655 10.9027 11.0968 11.1293 11.3704 11.3891 11.8178 11.8235 12.8841 12.8997 13.0387 13.0622 13.5341 13.5857 13.7562 13.7867 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 0.0215 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9155 ( 4922 PWs) bands (ev): -31.1524 -31.1524 -31.1394 -31.1394 -31.1372 -31.1372 -12.2229 -12.2219 -12.2144 -12.2133 -12.1679 -12.1677 -10.8546 -10.8513 -10.8151 -10.8107 -10.7979 -10.7973 -10.7840 -10.7796 -10.7410 -10.7317 -10.6764 -10.6732 5.0194 5.0197 5.7114 5.7134 5.7455 5.7462 6.7602 6.7618 7.1536 7.1630 7.2298 7.2337 7.3754 7.4383 7.4648 7.4763 7.5582 7.6031 7.6306 7.6522 7.7793 7.8364 7.8782 7.9133 7.9308 7.9390 7.9896 8.0150 8.1002 8.1467 8.2313 8.2428 8.3470 8.3522 8.5558 8.5720 8.8479 8.8934 9.5036 9.5045 9.5742 9.5932 9.7939 9.8147 10.4546 10.4549 10.6098 10.6137 10.8072 10.8141 11.1469 11.1686 11.4974 11.4981 13.1699 13.1972 13.4823 13.5170 13.5600 13.5738 13.6161 13.6711 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 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 ( 4926 PWs) bands (ev): -31.1560 -31.1560 -31.1497 -31.1497 -31.1433 -31.1433 -12.1995 -12.1995 -12.1715 -12.1715 -12.1460 -12.1460 -10.8363 -10.8363 -10.7830 -10.7830 -10.7443 -10.7443 -10.7018 -10.7018 -10.6964 -10.6964 -10.6709 -10.6709 3.6422 3.6422 4.8653 4.8653 5.8121 5.8121 6.6993 6.6993 6.9474 6.9474 7.0366 7.0366 7.2265 7.2265 7.2726 7.2726 7.4244 7.4244 7.5725 7.5725 7.6227 7.6227 7.6803 7.6803 7.8059 7.8059 7.8096 7.8096 7.9041 7.9041 7.9458 7.9458 7.9859 7.9859 8.2037 8.2037 8.5221 8.5221 9.7321 9.7321 10.5511 10.5511 11.1407 11.1407 11.3796 11.3796 11.5778 11.5778 11.7353 11.7353 12.3292 12.3292 12.4586 12.4586 12.6278 12.6278 12.6609 12.6609 12.8785 12.8785 14.0216 14.0216 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 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 0.3052 ( 4936 PWs) bands (ev): -31.1543 -31.1543 -31.1480 -31.1480 -31.1418 -31.1418 -12.2053 -12.2042 -12.1781 -12.1781 -12.1546 -12.1536 -10.8369 -10.8336 -10.7841 -10.7811 -10.7506 -10.7503 -10.7237 -10.7191 -10.7184 -10.7161 -10.6862 -10.6843 3.8936 3.8951 5.0667 5.0732 5.8134 5.8383 6.7599 6.8359 7.0166 7.0543 7.1269 7.1816 7.2290 7.2845 7.2928 7.3873 7.4320 7.4581 7.5196 7.6151 7.6296 7.6749 7.6760 7.7339 7.7878 7.8107 7.8705 7.8983 7.9563 8.0041 8.0277 8.0280 8.0383 8.1024 8.2120 8.2816 8.4408 8.5243 9.7812 9.7901 10.2631 10.2971 10.8887 10.9016 10.9098 10.9448 11.3784 11.4083 11.4684 11.4795 12.0388 12.0473 12.2129 12.2548 12.3049 12.3120 13.1574 13.1756 13.2067 13.2633 13.8821 13.8933 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 0.0120 0.0014 0.0000 0.0000 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 0.6104 ( 4928 PWs) bands (ev): -31.1506 -31.1506 -31.1447 -31.1447 -31.1388 -31.1388 -12.2165 -12.2154 -12.1924 -12.1924 -12.1719 -12.1709 -10.8407 -10.8359 -10.7947 -10.7916 -10.7803 -10.7800 -10.7581 -10.7550 -10.7414 -10.7391 -10.6980 -10.6970 4.5405 4.5442 5.5079 5.5201 5.7921 5.8184 6.8621 6.9074 7.1149 7.1510 7.2735 7.2756 7.2923 7.3719 7.3816 7.4628 7.5234 7.5322 7.6087 7.6980 7.7465 7.7828 7.8243 7.8844 7.9013 7.9159 7.9814 8.0292 8.0515 8.0788 8.1075 8.1264 8.1469 8.2241 8.3572 8.3965 8.8492 8.9627 9.2371 9.2969 9.5967 9.6111 10.4171 10.4614 10.4798 10.4809 10.8848 10.9228 11.3094 11.3662 11.4447 11.4455 11.5906 11.6165 12.6670 12.7012 12.9837 13.0319 13.3340 13.3521 13.6519 13.6559 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 0.6606 0.0290 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9155 ( 4948 PWs) bands (ev): -31.1488 -31.1488 -31.1431 -31.1431 -31.1373 -31.1373 -12.2219 -12.2219 -12.2001 -12.2001 -12.1806 -12.1806 -10.8438 -10.8438 -10.8070 -10.8070 -10.8003 -10.8003 -10.7672 -10.7672 -10.7436 -10.7436 -10.6981 -10.6981 5.0272 5.0272 5.7389 5.7389 5.7878 5.7878 6.8693 6.8693 7.1633 7.1633 7.1985 7.1985 7.3419 7.3419 7.4341 7.4341 7.5689 7.5689 7.6610 7.6610 7.8050 7.8050 7.8810 7.8810 7.9746 7.9746 8.0789 8.0789 8.1319 8.1319 8.2401 8.2401 8.4363 8.4363 8.5917 8.5917 8.8171 8.8171 8.9416 8.9416 9.7430 9.7430 10.2290 10.2290 10.4916 10.4916 10.5356 10.5356 10.8495 10.8495 10.9059 10.9059 11.3519 11.3519 12.9355 12.9355 13.1165 13.1165 13.2020 13.2020 13.3292 13.3292 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 0.0787 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4956 PWs) bands (ev): -31.1561 -31.1561 -31.1497 -31.1497 -31.1433 -31.1433 -12.1989 -12.1989 -12.1726 -12.1726 -12.1455 -12.1455 -10.8341 -10.8341 -10.7886 -10.7886 -10.7426 -10.7426 -10.7032 -10.7032 -10.6825 -10.6825 -10.6815 -10.6815 3.6234 3.6234 5.0734 5.0734 5.4861 5.4861 6.8038 6.8038 6.9605 6.9605 7.0129 7.0129 7.2348 7.2348 7.2790 7.2790 7.4120 7.4120 7.5520 7.5520 7.6411 7.6411 7.6942 7.6942 7.7665 7.7665 7.8315 7.8315 7.8955 7.8955 7.9654 7.9654 8.0691 8.0691 8.1411 8.1411 8.9208 8.9208 9.3359 9.3359 10.2587 10.2587 11.1941 11.1941 11.3171 11.3171 11.7479 11.7479 11.9278 11.9278 12.4335 12.4335 12.4403 12.4403 12.4990 12.4990 12.7336 12.7336 12.8750 12.8750 14.0719 14.0719 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 0.9999 0.9999 0.5254 0.5254 0.0000 0.0000 0.0000 0.0000 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 0.3052 ( 4932 PWs) bands (ev): -31.1543 -31.1542 -31.1480 -31.1480 -31.1418 -31.1418 -12.2044 -12.2040 -12.1792 -12.1791 -12.1539 -12.1534 -10.8345 -10.8313 -10.7901 -10.7884 -10.7498 -10.7487 -10.7256 -10.7224 -10.7035 -10.7028 -10.6943 -10.6932 3.8786 3.8794 5.2431 5.2458 5.5836 5.5890 6.9143 6.9292 6.9896 7.0010 7.1178 7.1258 7.2019 7.2795 7.3010 7.3537 7.4152 7.4489 7.5269 7.5750 7.6403 7.6521 7.7037 7.7231 7.8002 7.8185 7.8730 7.9277 7.9366 7.9727 7.9897 8.0197 8.0864 8.1627 8.2046 8.2094 8.9809 8.9849 9.2935 9.2973 10.2374 10.2517 10.7893 10.8050 11.0684 11.0793 11.2632 11.2725 11.5462 11.5601 12.0794 12.0802 12.1019 12.1166 12.7054 12.7163 12.9691 12.9883 13.1327 13.1568 13.9872 13.9941 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 0.9831 0.9671 0.0000 0.0000 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 0.6104 ( 4943 PWs) bands (ev): -31.1506 -31.1506 -31.1447 -31.1447 -31.1388 -31.1388 -12.2157 -12.2153 -12.1933 -12.1932 -12.1713 -12.1707 -10.8377 -10.8335 -10.8013 -10.7993 -10.7798 -10.7785 -10.7607 -10.7568 -10.7303 -10.7302 -10.7020 -10.7017 4.5348 4.5369 5.5839 5.5871 5.7312 5.7447 6.9431 6.9823 7.0498 7.1274 7.1830 7.2021 7.3500 7.3551 7.3765 7.4145 7.4743 7.4984 7.6377 7.6832 7.7206 7.7545 7.8737 7.8828 7.9331 7.9421 7.9699 8.0005 8.0801 8.0819 8.1143 8.1340 8.2500 8.2586 8.4024 8.4124 8.9068 8.9136 9.3078 9.3295 9.5643 9.5776 10.2751 10.3085 10.6753 10.6769 10.7454 10.7729 11.3485 11.3657 11.3723 11.4070 11.5521 11.5760 12.8580 12.8692 12.9272 12.9396 13.3813 13.4039 13.7219 13.7249 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 0.0991 0.0302 0.0187 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9155 ( 4920 PWs) bands (ev): -31.1488 -31.1488 -31.1430 -31.1430 -31.1373 -31.1373 -12.2214 -12.2214 -12.2009 -12.2009 -12.1802 -12.1802 -10.8413 -10.8413 -10.8125 -10.8125 -10.7993 -10.7993 -10.7697 -10.7697 -10.7360 -10.7360 -10.7012 -10.7012 5.0252 5.0252 5.7427 5.7427 5.7907 5.7907 6.9042 6.9042 7.1477 7.1477 7.1825 7.1825 7.3104 7.3104 7.3662 7.3662 7.6357 7.6357 7.6691 7.6691 7.8263 7.8263 7.9252 7.9252 7.9565 7.9565 8.0383 8.0383 8.1021 8.1021 8.1918 8.1918 8.4227 8.4227 8.6361 8.6361 8.7881 8.7881 9.2089 9.2089 9.8646 9.8646 9.9541 9.9541 10.1807 10.1807 10.5810 10.5810 10.7866 10.7866 11.1268 11.1268 11.5337 11.5337 12.8768 12.8768 13.0537 13.0537 13.1734 13.1734 13.1877 13.1877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3185 ev ! total energy = -469.45549214 Ry Harris-Foulkes estimate = -469.45549213 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.93950746 Ry hartree contribution = 80.58760481 Ry xc contribution = -126.53080098 Ry ewald contribution = -356.57245872 Ry smearing contrib. (-TS) = -0.00032979 Ry convergence has been achieved in 13 iterations Writing output data file YAlPd.save init_run : 11.41s CPU 22.44s WALL ( 1 calls) electrons : 188.60s CPU 193.26s WALL ( 1 calls) Called by init_run: wfcinit : 5.70s CPU 6.55s WALL ( 1 calls) potinit : 0.37s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 143.84s CPU 146.49s WALL ( 14 calls) sum_band : 28.93s CPU 29.44s WALL ( 14 calls) v_of_rho : 0.50s CPU 1.25s WALL ( 14 calls) v_h : 0.08s CPU 0.14s WALL ( 14 calls) v_xc : 0.41s CPU 0.83s WALL ( 14 calls) newd : 15.77s CPU 15.93s WALL ( 14 calls) mix_rho : 0.57s CPU 1.40s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 464 calls) cegterg : 138.17s CPU 140.70s WALL ( 224 calls) Called by sum_band: sum_band:bec : 3.33s CPU 3.43s WALL ( 224 calls) addusdens : 6.73s CPU 6.73s WALL ( 14 calls) Called by *egterg: h_psi : 74.68s CPU 76.22s WALL ( 868 calls) s_psi : 13.01s CPU 13.05s WALL ( 868 calls) g_psi : 0.08s CPU 0.10s WALL ( 628 calls) cdiaghg : 34.57s CPU 34.79s WALL ( 836 calls) cegterg:over : 9.32s CPU 9.22s WALL ( 628 calls) cegterg:upda : 2.10s CPU 2.25s WALL ( 628 calls) cegterg:last : 1.17s CPU 1.21s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 51.60s CPU 52.17s WALL ( 868 calls) h_psi:vnl : 23.01s CPU 23.93s WALL ( 868 calls) add_vuspsi : 9.45s CPU 9.93s WALL ( 868 calls) General routines calbec : 18.45s CPU 18.82s WALL ( 1092 calls) fft : 1.00s CPU 2.80s WALL ( 428 calls) ffts : 0.05s CPU 0.09s WALL ( 112 calls) fftw : 53.32s CPU 53.52s WALL ( 242292 calls) interpolate : 0.28s CPU 0.33s WALL ( 112 calls) Parallel routines fft_scatter : 32.57s CPU 32.98s WALL ( 242832 calls) PWSCF : 3m29.09s CPU 4m12.79s WALL This run was terminated on: 0: 0:56 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=