Program PWSCF v.5.1.1 starts on 20Dec2015 at 0:20: 6 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 106 35 10 5688 1071 168 Max 107 36 11 5696 1087 173 Sum 5089 1685 489 273209 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 11.9487 a.u. unit-cell volume = 1705.9490 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 37.0000 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)= 11.948737 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pd 10.00 106.42000 Pd( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 273209 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 276, 100) NL pseudopotentials 0.63 Mb ( 138, 300) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5696) G-vector shells 0.01 Mb ( 1077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 276, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.92 Mb ( 300, 2, 100) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 83.99508, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 60.8 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 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 = 3.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.9 secs total energy = -426.58758544 Ry Harris-Foulkes estimate = -426.68449221 Ry estimated scf accuracy < 0.30422123 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs total energy = -426.61406849 Ry Harris-Foulkes estimate = -426.63055393 Ry estimated scf accuracy < 0.07299730 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 1.1 total cpu time spent up to now is 111.1 secs total energy = -426.61374634 Ry Harris-Foulkes estimate = -426.62011525 Ry estimated scf accuracy < 0.02785622 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 122.0 secs total energy = -426.61519896 Ry Harris-Foulkes estimate = -426.61556423 Ry estimated scf accuracy < 0.00285790 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 5.4 total cpu time spent up to now is 143.9 secs total energy = -426.61569824 Ry Harris-Foulkes estimate = -426.61595690 Ry estimated scf accuracy < 0.00050163 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 2.1 total cpu time spent up to now is 157.8 secs total energy = -426.61579296 Ry Harris-Foulkes estimate = -426.61594281 Ry estimated scf accuracy < 0.00037239 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 1.2 total cpu time spent up to now is 168.2 secs total energy = -426.61582194 Ry Harris-Foulkes estimate = -426.61582990 Ry estimated scf accuracy < 0.00003473 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 183.8 secs total energy = -426.61583331 Ry Harris-Foulkes estimate = -426.61583156 Ry estimated scf accuracy < 0.00000291 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 197.6 secs total energy = -426.61583489 Ry Harris-Foulkes estimate = -426.61583404 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 211.2 secs total energy = -426.61583568 Ry Harris-Foulkes estimate = -426.61583516 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.1 total cpu time spent up to now is 225.4 secs total energy = -426.61583610 Ry Harris-Foulkes estimate = -426.61583586 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 237.8 secs total energy = -426.61583627 Ry Harris-Foulkes estimate = -426.61583613 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 2.4 total cpu time spent up to now is 252.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -4.9530 -4.9530 -3.9411 -3.9411 -3.9408 -3.9408 -3.9408 -3.9408 0.0192 0.0192 0.0298 0.0298 0.0298 0.0298 0.3937 0.3937 3.7046 3.7046 3.7046 3.7046 3.7155 3.7155 4.5663 4.5663 4.5785 4.5785 4.5785 4.5785 4.8290 4.8290 4.8290 4.8290 4.9015 4.9015 4.9907 4.9907 4.9907 4.9907 5.4825 5.4825 5.6551 5.6551 5.6551 5.6551 5.8883 5.8883 5.8883 5.8883 6.0799 6.0799 6.1641 6.1641 6.2312 6.2312 6.2312 6.2312 6.2800 6.2800 6.2800 6.2800 6.4693 6.4693 6.4693 6.4693 6.5008 6.5008 6.8076 6.8076 6.9668 6.9668 6.9783 6.9783 6.9783 6.9783 7.9320 7.9320 8.1352 8.1352 8.1352 8.1352 8.8083 8.8083 8.8084 8.8084 8.8650 8.8650 10.5088 10.5088 11.5524 11.5524 11.5524 11.5524 11.6581 11.6581 12.5346 12.5346 12.6583 12.6583 12.6583 12.6583 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 0.0000 0.0000 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 0.2500 ( 6495 PWs) bands (ev): -4.8214 -4.8212 -4.1427 -4.1423 -3.9112 -3.9094 -3.8664 -3.8648 -0.2999 -0.2929 0.0010 0.0135 0.2273 0.2446 0.2913 0.2999 3.7066 3.7119 3.7779 3.7906 3.8492 3.8571 4.2519 4.2695 4.4482 4.4593 4.6127 4.6303 4.6542 4.6672 4.7593 4.7713 4.8498 4.8751 4.9058 4.9128 4.9974 5.0057 5.1148 5.2069 5.5053 5.6062 5.8554 5.8725 5.9627 5.9863 5.9918 6.0130 6.1176 6.1403 6.2032 6.2047 6.2336 6.2433 6.2462 6.2846 6.3850 6.4088 6.4463 6.4775 6.5499 6.5500 6.6038 6.6127 6.6567 6.6602 6.7773 6.7863 6.9004 6.9028 7.2263 7.2529 7.4008 7.4111 7.7579 7.8215 7.8971 7.9403 8.4549 8.4757 8.8914 8.9006 9.1324 9.1561 9.3915 9.4165 10.6465 10.6619 11.2082 11.2143 11.3914 11.4374 11.7029 11.7362 11.8118 11.8663 12.2276 12.2635 12.5759 12.6270 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 0.0000 0.0000 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 0.0000-0.5000 ( 6480 PWs) bands (ev): -4.4909 -4.4909 -4.4906 -4.4906 -3.8633 -3.8633 -3.8608 -3.8608 -0.2927 -0.2927 -0.2842 -0.2842 0.3055 0.3055 0.3191 0.3191 3.6460 3.6460 3.6518 3.6518 3.9949 3.9949 3.9963 3.9963 4.3340 4.3340 4.3517 4.3517 4.7662 4.7662 4.8313 4.8313 4.8621 4.8621 4.8950 4.8950 5.4406 5.4406 5.4506 5.4506 5.5454 5.5454 5.5775 5.5775 5.7453 5.7453 5.7855 5.7855 6.1939 6.1939 6.2052 6.2052 6.2992 6.2992 6.3175 6.3175 6.4141 6.4141 6.4252 6.4252 6.6166 6.6166 6.6260 6.6260 7.1109 7.1109 7.1148 7.1148 7.2154 7.2154 7.2551 7.2551 7.7209 7.7209 7.7431 7.7431 7.9187 7.9187 7.9717 7.9717 9.3970 9.3970 9.3984 9.3984 10.3454 10.3454 10.3990 10.3990 10.9909 10.9909 11.0190 11.0190 11.7463 11.7463 11.7633 11.7633 12.0603 12.0603 12.0815 12.0815 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6500 PWs) bands (ev): -4.7001 -4.6999 -4.1605 -4.1599 -3.9686 -3.9676 -3.8614 -3.8609 -0.4292 -0.4246 -0.1355 -0.1272 0.1905 0.1991 0.3165 0.3220 3.6638 3.6800 3.7833 3.7942 3.9295 3.9400 4.3066 4.3308 4.3347 4.3419 4.4523 4.4664 4.5358 4.5619 4.6848 4.7015 4.8620 4.9351 5.0034 5.0199 5.0989 5.1130 5.3719 5.3900 5.4387 5.5326 5.5679 5.6512 5.8003 5.8104 6.0517 6.0739 6.1524 6.1844 6.2101 6.2220 6.2429 6.3116 6.3511 6.3603 6.3919 6.4228 6.4824 6.5049 6.5663 6.6218 6.6479 6.6618 6.8727 6.9200 6.9805 7.0303 7.1992 7.2414 7.3654 7.3853 7.4565 7.4681 7.6988 7.7391 7.9625 7.9738 8.4768 8.5028 9.1159 9.1620 9.2549 9.3389 9.8777 9.9111 10.6050 10.6615 10.8739 10.9055 10.9397 10.9820 11.3958 11.5189 11.8380 11.8742 11.9307 12.0395 12.2658 12.3746 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6452 PWs) bands (ev): -4.4068 -4.4068 -4.4061 -4.4061 -3.9154 -3.9154 -3.9128 -3.9128 -0.4177 -0.4177 -0.4107 -0.4107 0.2551 0.2551 0.2625 0.2625 3.8402 3.8402 3.8606 3.8606 3.9490 3.9490 3.9662 3.9662 4.1361 4.1361 4.1462 4.1462 4.6000 4.6000 4.6249 4.6249 5.1199 5.1199 5.1549 5.1549 5.3961 5.3961 5.4402 5.4402 5.5812 5.5812 5.6601 5.6601 5.8011 5.8011 5.8138 5.8138 6.1810 6.1810 6.2204 6.2204 6.3120 6.3120 6.3748 6.3748 6.4893 6.4893 6.5207 6.5207 6.6371 6.6371 6.6562 6.6562 7.0376 7.0376 7.1152 7.1152 7.3143 7.3143 7.3526 7.3526 7.8287 7.8287 7.8568 7.8568 8.2684 8.2684 8.3538 8.3538 9.4351 9.4351 9.4702 9.4702 10.0558 10.0558 10.0989 10.0990 10.7617 10.7617 10.8148 10.8148 11.3363 11.3363 11.3846 11.3846 12.0958 12.0958 12.2347 12.2347 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6496 PWs) bands (ev): -4.2856 -4.2856 -4.2856 -4.2856 -4.0031 -4.0031 -4.0031 -4.0031 -0.5499 -0.5499 -0.5499 -0.5499 0.2448 0.2448 0.2448 0.2448 3.7491 3.7491 3.7491 3.7491 3.7847 3.7847 3.7847 3.7847 4.3537 4.3537 4.3537 4.3537 4.4415 4.4415 4.4415 4.4415 5.3430 5.3430 5.3430 5.3430 5.5458 5.5458 5.5458 5.5458 5.9006 5.9006 5.9006 5.9006 5.9589 5.9589 5.9589 5.9589 6.1530 6.1530 6.1530 6.1530 6.2028 6.2028 6.2029 6.2029 6.6173 6.6173 6.6173 6.6173 6.7202 6.7202 6.7202 6.7202 6.9414 6.9414 6.9414 6.9414 7.0969 7.0969 7.0969 7.0969 8.1019 8.1019 8.1019 8.1019 8.3619 8.3619 8.3619 8.3619 9.9269 9.9269 9.9269 9.9269 10.0582 10.0582 10.0582 10.0582 10.4334 10.4334 10.4334 10.4334 11.0121 11.0121 11.0121 11.0121 12.2317 12.2317 12.2317 12.2317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6493 PWs) bands (ev): -4.5893 -4.5891 -4.1484 -4.1482 -4.0012 -4.0009 -3.8838 -3.8836 -0.5131 -0.5104 -0.2557 -0.2512 0.1342 0.1394 0.2192 0.2194 3.6837 3.6842 3.7644 3.7678 3.8530 3.8738 4.2154 4.2264 4.3928 4.4107 4.4154 4.4162 4.6656 4.6747 4.6861 4.6948 4.7659 4.7686 5.0454 5.0604 5.0684 5.0696 5.4787 5.4818 5.7160 5.7306 5.8079 5.8177 6.0585 6.0743 6.0773 6.1469 6.1558 6.1670 6.2587 6.2935 6.3010 6.3382 6.3561 6.3704 6.4523 6.4582 6.5197 6.5458 6.5731 6.5955 6.7636 6.7849 6.8959 6.9103 6.9256 7.0453 7.1992 7.2460 7.2470 7.2973 7.3836 7.4093 7.8114 7.8174 8.1221 8.1849 8.2036 8.2230 9.1734 9.2149 9.6203 9.6280 10.2866 10.3265 10.5126 10.5549 10.5830 10.6036 11.0104 11.0487 11.4101 11.4318 11.4575 11.5457 11.7215 11.7693 12.0698 12.1099 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 0.1810 0.1117 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6456 PWs) bands (ev): -4.3308 -4.3308 -4.3302 -4.3302 -3.9487 -3.9487 -3.9466 -3.9466 -0.4951 -0.4951 -0.4908 -0.4908 0.1169 0.1169 0.1228 0.1228 3.6453 3.6453 3.6545 3.6545 4.0236 4.0236 4.0381 4.0381 4.2501 4.2501 4.2617 4.2617 4.6142 4.6142 4.6323 4.6323 5.1811 5.1811 5.2145 5.2145 5.5507 5.5507 5.5861 5.5861 5.7090 5.7090 5.7960 5.7960 5.9768 5.9768 6.0078 6.0078 6.2138 6.2138 6.2541 6.2542 6.3405 6.3405 6.3914 6.3914 6.5413 6.5414 6.5937 6.5937 6.6900 6.6900 6.7333 6.7334 6.9773 6.9773 7.0079 7.0079 7.3826 7.3826 7.4046 7.4046 7.6163 7.6163 7.6413 7.6413 8.1905 8.1905 8.2600 8.2600 9.4363 9.4363 9.4557 9.4557 10.1785 10.1785 10.2187 10.2187 10.6570 10.6570 10.7878 10.7878 11.4188 11.4188 11.4814 11.4814 11.9993 11.9993 12.0843 12.0843 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6472 PWs) bands (ev): -4.2207 -4.2207 -4.2207 -4.2207 -4.0151 -4.0151 -4.0150 -4.0150 -0.5617 -0.5617 -0.5617 -0.5617 -0.0195 -0.0195 -0.0185 -0.0185 3.7390 3.7390 3.7400 3.7400 3.7711 3.7711 3.7737 3.7737 4.4468 4.4468 4.4625 4.4625 4.4845 4.4845 4.4999 4.4999 5.4624 5.4624 5.5253 5.5253 5.5411 5.5411 5.5656 5.5656 5.9800 5.9800 6.0496 6.0497 6.0578 6.0578 6.0982 6.0982 6.2705 6.2705 6.3229 6.3229 6.3410 6.3410 6.3551 6.3551 6.5247 6.5247 6.5268 6.5269 6.6653 6.6653 6.6774 6.6774 7.0711 7.0711 7.0798 7.0798 7.1663 7.1663 7.1946 7.1946 8.0613 8.0613 8.0898 8.0898 8.1897 8.1897 8.2181 8.2181 9.3181 9.3181 9.3416 9.3416 9.5972 9.5972 9.6303 9.6303 10.9950 10.9950 11.0835 11.0835 11.1003 11.1003 11.2137 11.2137 12.1727 12.1727 12.2666 12.2666 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 0.5465 0.5464 0.0958 0.0957 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 =-0.5000-0.5000-0.5000 ( 6488 PWs) bands (ev): -4.0910 -4.0910 -4.0910 -4.0910 -4.0910 -4.0910 -4.0910 -4.0910 -0.4191 -0.4191 -0.4191 -0.4191 -0.4191 -0.4191 -0.4183 -0.4183 3.7228 3.7228 3.7374 3.7374 3.7374 3.7374 3.7374 3.7374 4.5567 4.5567 4.5767 4.5767 4.5767 4.5767 4.5767 4.5767 5.5956 5.5956 5.6860 5.6860 5.6860 5.6860 5.6860 5.6860 6.0360 6.0360 6.0360 6.0360 6.0360 6.0360 6.1815 6.1815 6.1859 6.1859 6.2725 6.2725 6.2725 6.2725 6.2725 6.2725 6.4704 6.4704 6.5272 6.5272 6.5272 6.5272 6.5272 6.5272 7.6619 7.6619 7.6619 7.6619 7.6619 7.6619 7.9133 7.9133 8.0894 8.0894 8.1591 8.1591 8.1591 8.1591 8.1591 8.1591 8.7791 8.7791 8.7899 8.7899 8.7900 8.7900 8.7900 8.7900 11.1133 11.1133 11.1133 11.1133 11.1133 11.1133 11.2512 11.2512 12.1075 12.1076 12.1851 12.1851 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 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 = 0.2500-0.0000-0.2500 ( 6500 PWs) bands (ev): -4.7001 -4.6999 -4.1605 -4.1599 -3.9686 -3.9676 -3.8614 -3.8609 -0.4292 -0.4246 -0.1355 -0.1272 0.1905 0.1991 0.3165 0.3220 3.6638 3.6800 3.7833 3.7942 3.9295 3.9400 4.3066 4.3308 4.3347 4.3419 4.4523 4.4664 4.5358 4.5619 4.6848 4.7015 4.8620 4.9351 5.0034 5.0199 5.0989 5.1130 5.3719 5.3900 5.4387 5.5326 5.5679 5.6512 5.8003 5.8104 6.0517 6.0739 6.1524 6.1844 6.2101 6.2220 6.2429 6.3116 6.3511 6.3603 6.3919 6.4228 6.4824 6.5049 6.5663 6.6218 6.6479 6.6618 6.8727 6.9200 6.9805 7.0303 7.1992 7.2414 7.3654 7.3853 7.4565 7.4681 7.6988 7.7391 7.9625 7.9738 8.4768 8.5028 9.1159 9.1620 9.2549 9.3389 9.8777 9.9111 10.6050 10.6615 10.8739 10.9055 10.9397 10.9820 11.3958 11.5189 11.8380 11.8742 11.9307 12.0395 12.2658 12.3746 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.5000 ( 6452 PWs) bands (ev): -4.4069 -4.4069 -4.4064 -4.4064 -3.9148 -3.9148 -3.9128 -3.9128 -0.4308 -0.4308 -0.4254 -0.4254 0.2788 0.2788 0.2896 0.2896 3.5501 3.5501 3.5579 3.5579 4.0379 4.0379 4.0525 4.0525 4.3828 4.3828 4.4389 4.4389 4.5908 4.5908 4.6200 4.6200 5.1759 5.1759 5.2289 5.2289 5.3922 5.3922 5.4641 5.4641 5.6067 5.6067 5.6406 5.6406 5.7109 5.7109 5.7594 5.7594 6.0705 6.0705 6.1446 6.1446 6.3137 6.3137 6.3869 6.3869 6.4838 6.4838 6.5765 6.5765 6.6509 6.6509 6.7053 6.7053 7.0616 7.0616 7.1190 7.1190 7.3363 7.3363 7.3845 7.3845 7.6638 7.6638 7.6983 7.6983 8.1692 8.1692 8.2301 8.2301 9.5022 9.5022 9.5211 9.5211 10.2994 10.2994 10.3686 10.3686 10.8884 10.8884 10.9866 10.9866 11.3750 11.3750 11.4540 11.4540 11.9850 11.9850 12.1112 12.1112 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 0.9992 0.9992 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500-0.2500 ( 6493 PWs) bands (ev): -4.5893 -4.5891 -4.1484 -4.1482 -4.0012 -4.0009 -3.8838 -3.8836 -0.5132 -0.5104 -0.2557 -0.2512 0.1342 0.1394 0.2192 0.2194 3.6837 3.6842 3.7644 3.7678 3.8529 3.8738 4.2154 4.2264 4.3928 4.4107 4.4154 4.4162 4.6656 4.6747 4.6861 4.6948 4.7659 4.7686 5.0454 5.0604 5.0684 5.0696 5.4787 5.4818 5.7160 5.7306 5.8079 5.8177 6.0585 6.0743 6.0773 6.1469 6.1558 6.1670 6.2587 6.2935 6.3010 6.3382 6.3561 6.3704 6.4523 6.4582 6.5196 6.5458 6.5731 6.5955 6.7636 6.7849 6.8959 6.9103 6.9256 7.0453 7.1992 7.2460 7.2470 7.2973 7.3836 7.4093 7.8114 7.8174 8.1221 8.1849 8.2036 8.2230 9.1734 9.2149 9.6203 9.6280 10.2866 10.3265 10.5126 10.5549 10.5830 10.6036 11.0104 11.0487 11.4101 11.4318 11.4575 11.5457 11.7215 11.7693 12.0698 12.1099 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 0.1810 0.1117 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.5000 ( 6456 PWs) bands (ev): -4.3308 -4.3308 -4.3302 -4.3302 -3.9487 -3.9487 -3.9466 -3.9466 -0.4951 -0.4951 -0.4908 -0.4908 0.1169 0.1169 0.1228 0.1228 3.6453 3.6453 3.6545 3.6545 4.0236 4.0236 4.0381 4.0381 4.2501 4.2501 4.2617 4.2617 4.6142 4.6142 4.6323 4.6323 5.1811 5.1811 5.2145 5.2145 5.5507 5.5507 5.5861 5.5861 5.7090 5.7090 5.7960 5.7960 5.9768 5.9768 6.0078 6.0078 6.2138 6.2138 6.2541 6.2541 6.3405 6.3405 6.3914 6.3914 6.5413 6.5414 6.5937 6.5937 6.6900 6.6900 6.7333 6.7333 6.9773 6.9773 7.0079 7.0079 7.3826 7.3826 7.4046 7.4046 7.6163 7.6163 7.6413 7.6413 8.1905 8.1905 8.2600 8.2600 9.4363 9.4363 9.4557 9.4557 10.1785 10.1785 10.2187 10.2187 10.6570 10.6570 10.7878 10.7878 11.4188 11.4188 11.4814 11.4814 11.9993 11.9993 12.0843 12.0843 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 0.0000 0.0000 0.0000 0.0000 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 9.5998 ev ! total energy = -426.61583644 Ry Harris-Foulkes estimate = -426.61583629 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.04820302 Ry hartree contribution = 71.52314377 Ry xc contribution = -152.33058955 Ry ewald contribution = -330.75989105 Ry smearing contrib. (-TS) = -0.00029659 Ry convergence has been achieved in 13 iterations Writing output data file SbPdSe.save init_run : 8.06s CPU 27.49s WALL ( 1 calls) electrons : 186.90s CPU 192.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 5.77s WALL ( 1 calls) potinit : 0.57s CPU 2.81s WALL ( 1 calls) Called by electrons: c_bands : 143.67s CPU 145.75s WALL ( 14 calls) sum_band : 26.38s CPU 27.33s WALL ( 14 calls) v_of_rho : 0.50s CPU 1.70s WALL ( 14 calls) v_h : 0.14s CPU 0.17s WALL ( 14 calls) v_xc : 0.36s CPU 0.89s WALL ( 14 calls) newd : 16.77s CPU 17.28s WALL ( 14 calls) mix_rho : 0.43s CPU 1.77s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.30s WALL ( 406 calls) cegterg : 137.76s CPU 139.57s WALL ( 196 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.17s WALL ( 196 calls) addusdens : 7.10s CPU 7.15s WALL ( 14 calls) Called by *egterg: h_psi : 64.31s CPU 66.10s WALL ( 655 calls) s_psi : 13.14s CPU 13.34s WALL ( 655 calls) g_psi : 0.12s CPU 0.12s WALL ( 445 calls) cdiaghg : 37.13s CPU 37.48s WALL ( 627 calls) cegterg:over : 11.73s CPU 11.71s WALL ( 445 calls) cegterg:upda : 2.92s CPU 2.98s WALL ( 445 calls) cegterg:last : 1.68s CPU 1.70s WALL ( 196 calls) Called by h_psi: h_psi:vloc : 39.90s CPU 40.40s WALL ( 655 calls) h_psi:vnl : 24.31s CPU 25.53s WALL ( 655 calls) add_vuspsi : 10.17s CPU 10.57s WALL ( 655 calls) General routines calbec : 19.48s CPU 20.23s WALL ( 851 calls) fft : 1.14s CPU 1.95s WALL ( 428 calls) ffts : 0.06s CPU 0.21s WALL ( 112 calls) fftw : 44.33s CPU 43.41s WALL ( 246708 calls) interpolate : 0.33s CPU 0.51s WALL ( 112 calls) Parallel routines fft_scatter : 32.55s CPU 30.34s WALL ( 247248 calls) PWSCF : 3m22.88s CPU 4m22.87s WALL This run was terminated on: 0:24:27 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=