Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:27 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 42 11 6802 1680 249 Max 107 43 12 6809 1715 252 Sum 3839 1517 427 245017 61077 9021 bravais-lattice index = 14 lattice parameter (alat) = 8.3976 a.u. unit-cell volume = 1661.0758 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.397564 celldm(2)= 1.610288 celldm(3)= 1.741910 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 1.610288 0.000000 ) a(3) = ( 0.000000 0.000000 1.741910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621007 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574082 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Al read from file: /users/gautes/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. # 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 Au 11.00 196.96660 Au( 1.00) Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8051442 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8709550 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8051442 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8709550 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8051442 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8709550 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8051442 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8709550 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1913608), wk = 0.0444444 k( 3) = ( 0.0000000 0.2070022 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2070022 0.1913608), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1913608), wk = 0.0888889 k( 7) = ( 0.2000000 0.2070022 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2070022 0.1913608), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1913608), wk = 0.0888889 k( 11) = ( 0.4000000 0.2070022 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2070022 0.1913608), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 245017 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 61077 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 434, 120) NL pseudopotentials 1.35 Mb ( 217, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6804) G-vector shells 0.03 Mb ( 3318) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 434, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 99.97423, renormalised to 100.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 12.7 secs total energy = -694.53581269 Ry Harris-Foulkes estimate = -695.61878752 Ry estimated scf accuracy < 1.42440619 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.6 secs total energy = -694.84897256 Ry Harris-Foulkes estimate = -696.06199005 Ry estimated scf accuracy < 2.56872337 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.2 total cpu time spent up to now is 27.8 secs total energy = -695.27893497 Ry Harris-Foulkes estimate = -695.29061794 Ry estimated scf accuracy < 0.02222966 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 5.1 total cpu time spent up to now is 38.0 secs total energy = -695.31055996 Ry Harris-Foulkes estimate = -695.31827139 Ry estimated scf accuracy < 0.01934713 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 2.8 total cpu time spent up to now is 43.9 secs total energy = -695.31136785 Ry Harris-Foulkes estimate = -695.31302941 Ry estimated scf accuracy < 0.00304857 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 6.5 total cpu time spent up to now is 54.0 secs total energy = -695.31239173 Ry Harris-Foulkes estimate = -695.31273904 Ry estimated scf accuracy < 0.00066492 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-07, avg # of iterations = 2.2 total cpu time spent up to now is 60.3 secs total energy = -695.31257589 Ry Harris-Foulkes estimate = -695.31260344 Ry estimated scf accuracy < 0.00005867 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 3.1 total cpu time spent up to now is 67.0 secs total energy = -695.31259447 Ry Harris-Foulkes estimate = -695.31259468 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 4.5 total cpu time spent up to now is 77.0 secs total energy = -695.31259504 Ry Harris-Foulkes estimate = -695.31259510 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.3 secs total energy = -695.31259490 Ry Harris-Foulkes estimate = -695.31259506 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.1 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7641 PWs) bands (ev): -30.8092 -30.8092 -30.7939 -30.7939 -30.7915 -30.7915 -30.7770 -30.7770 -11.8653 -11.8653 -11.8198 -11.8198 -11.8144 -11.8144 -11.7512 -11.7512 -10.4899 -10.4899 -10.4576 -10.4576 -10.4493 -10.4493 -10.3977 -10.3977 -10.3264 -10.3264 -10.3060 -10.3060 -10.3034 -10.3034 -10.2804 -10.2804 2.9461 2.9461 4.5409 4.5409 4.8920 4.8920 5.0657 5.0657 5.4357 5.4357 5.5886 5.5886 5.5928 5.5928 5.7184 5.7184 5.8145 5.8145 5.9932 5.9932 6.1207 6.1207 6.3530 6.3530 6.5954 6.5954 6.6530 6.6530 6.8791 6.8791 6.8975 6.8975 6.9105 6.9105 7.1276 7.1276 7.2135 7.2135 7.2597 7.2597 7.3128 7.3128 7.3441 7.3441 7.3942 7.3942 7.7546 7.7546 8.2825 8.2825 8.4226 8.4226 9.1554 9.1554 10.2709 10.2709 10.4870 10.4870 11.0092 11.0092 11.1483 11.1483 11.2691 11.2691 12.3120 12.3120 12.3154 12.3154 12.6584 12.6584 12.6977 12.6977 13.2553 13.2553 13.4800 13.4800 13.5040 13.5040 13.6559 13.6559 13.7263 13.7263 13.9325 13.9325 14.0691 14.0693 14.3832 14.3832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1914 ( 7640 PWs) bands (ev): -30.8070 -30.8070 -30.8009 -30.8009 -30.7847 -30.7847 -30.7791 -30.7791 -11.8590 -11.8590 -11.8421 -11.8421 -11.7875 -11.7875 -11.7617 -11.7617 -10.4839 -10.4839 -10.4703 -10.4703 -10.4305 -10.4305 -10.4067 -10.4067 -10.3243 -10.3243 -10.3149 -10.3149 -10.2954 -10.2954 -10.2855 -10.2855 3.2487 3.2487 4.0038 4.0038 4.9578 4.9578 5.0475 5.0475 5.5274 5.5274 5.5856 5.5856 5.6166 5.6166 5.6844 5.6844 5.7374 5.7374 5.7679 5.7679 6.2994 6.2994 6.3915 6.3915 6.6825 6.6825 6.7283 6.7283 6.8648 6.8648 6.9298 6.9298 6.9536 6.9536 7.0527 7.0527 7.0725 7.0725 7.1555 7.1555 7.2231 7.2231 7.2871 7.2871 7.5736 7.5736 7.7076 7.7076 8.1213 8.1213 9.1204 9.1204 9.5399 9.5399 10.0572 10.0572 10.6707 10.6707 11.2095 11.2095 11.2596 11.2596 11.4961 11.4961 11.9089 11.9089 12.0854 12.0854 12.4346 12.4346 12.4846 12.4846 12.5895 12.5895 13.0047 13.0047 13.3274 13.3274 13.5140 13.5140 13.7253 13.7253 13.7817 13.7817 14.0223 14.0223 14.6457 14.6457 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 0.7299 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070-0.0000 ( 7652 PWs) bands (ev): -30.8054 -30.8054 -30.7978 -30.7978 -30.7878 -30.7878 -30.7806 -30.7806 -11.8531 -11.8531 -11.8305 -11.8305 -11.7974 -11.7974 -11.7660 -11.7660 -10.4716 -10.4716 -10.4611 -10.4611 -10.4117 -10.4117 -10.3939 -10.3939 -10.3469 -10.3469 -10.3341 -10.3341 -10.3053 -10.3053 -10.2932 -10.2932 3.2856 3.2856 4.0784 4.0784 4.9939 4.9939 5.0806 5.0806 5.4819 5.4819 5.5571 5.5571 5.5954 5.5954 5.6862 5.6862 5.7249 5.7249 5.8358 5.8358 6.2972 6.2972 6.3969 6.3969 6.5134 6.5134 6.6873 6.6873 6.7851 6.7851 6.8366 6.8366 6.9518 6.9518 7.0637 7.0637 7.1697 7.1697 7.2592 7.2592 7.3242 7.3242 7.3612 7.3612 7.4608 7.4608 7.6758 7.6758 7.8782 7.8782 8.2177 8.2177 9.8615 9.8615 10.6730 10.6730 10.8197 10.8197 11.2331 11.2331 11.6122 11.6122 11.9616 11.9616 12.0816 12.0816 12.2555 12.2555 12.6327 12.6327 12.6549 12.6549 12.9169 12.9169 13.1487 13.1487 13.2084 13.2084 13.3996 13.3996 13.6141 13.6141 13.8074 13.8074 14.2482 14.2482 14.3502 14.3502 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 0.0535 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 0.1914 ( 7646 PWs) bands (ev): -30.8039 -30.8039 -30.8003 -30.8003 -30.7854 -30.7854 -30.7820 -30.7820 -11.8482 -11.8482 -11.8374 -11.8374 -11.7882 -11.7882 -11.7730 -11.7730 -10.4667 -10.4667 -10.4608 -10.4608 -10.4077 -10.4077 -10.3973 -10.3973 -10.3472 -10.3472 -10.3413 -10.3413 -10.3016 -10.3016 -10.2960 -10.2960 3.5388 3.5388 4.0121 4.0121 4.8302 4.8302 4.9816 4.9816 5.5040 5.5040 5.5536 5.5536 5.5866 5.5866 5.6500 5.6500 5.7346 5.7346 5.8442 5.8442 5.9580 5.9580 6.1098 6.1098 6.6973 6.6973 6.7250 6.7250 6.8114 6.8114 6.8555 6.8555 7.0067 7.0067 7.0420 7.0420 7.1151 7.1151 7.1751 7.1751 7.2441 7.2441 7.3291 7.3291 7.4798 7.4798 7.5878 7.5878 8.6255 8.6255 9.1869 9.1869 9.7190 9.7190 10.5102 10.5102 10.9188 10.9188 11.0295 11.0295 11.2877 11.2877 11.4393 11.4393 12.0044 12.0044 12.2239 12.2239 12.3850 12.3850 12.5517 12.5517 12.6205 12.6205 12.7424 12.7424 13.2560 13.2560 13.3972 13.3972 13.6327 13.6327 13.7206 13.7206 14.5744 14.5744 14.6641 14.6641 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 7657 PWs) bands (ev): -30.8071 -30.8071 -30.7927 -30.7927 -30.7919 -30.7919 -30.7782 -30.7782 -11.8623 -11.8623 -11.8211 -11.8211 -11.8169 -11.8169 -11.7618 -11.7618 -10.4857 -10.4857 -10.4766 -10.4766 -10.4252 -10.4252 -10.4055 -10.4055 -10.3379 -10.3379 -10.3334 -10.3334 -10.2953 -10.2953 -10.2834 -10.2834 3.2907 3.2907 4.6948 4.6948 4.9350 4.9350 5.1508 5.1508 5.5193 5.5193 5.5772 5.5772 5.6300 5.6300 5.7515 5.7515 5.7785 5.7785 5.9396 5.9396 6.2272 6.2272 6.4010 6.4010 6.6819 6.6819 6.7415 6.7415 6.8387 6.8387 6.9970 6.9970 7.0173 7.0173 7.1330 7.1330 7.1593 7.1593 7.2332 7.2332 7.2649 7.2649 7.3426 7.3426 7.5011 7.5011 7.7146 7.7146 8.4181 8.4181 8.4625 8.4625 9.2960 9.2960 9.7060 9.7060 9.9403 9.9403 10.5589 10.5589 10.9343 10.9343 11.1468 11.1468 11.2538 11.2538 12.1488 12.1488 12.4057 12.4057 12.5227 12.5227 12.7050 12.7050 12.9788 12.9788 13.3890 13.3890 13.5461 13.5461 13.6696 13.6696 14.2892 14.2892 14.4042 14.4042 14.6586 14.6586 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 k = 0.2000-0.0000 0.1914 ( 7639 PWs) bands (ev): -30.8050 -30.8050 -30.7995 -30.7995 -30.7852 -30.7852 -30.7801 -30.7801 -11.8567 -11.8567 -11.8414 -11.8414 -11.7932 -11.7932 -11.7708 -11.7708 -10.4818 -10.4818 -10.4763 -10.4763 -10.4237 -10.4237 -10.4122 -10.4122 -10.3405 -10.3405 -10.3278 -10.3278 -10.2950 -10.2950 -10.2860 -10.2860 3.5677 3.5677 4.2407 4.2407 4.9911 4.9911 5.1073 5.1073 5.5860 5.5860 5.6034 5.6034 5.6349 5.6349 5.7032 5.7032 5.7531 5.7531 5.8248 5.8248 6.3112 6.3112 6.4303 6.4303 6.6735 6.6735 6.7897 6.7897 6.8926 6.8926 6.9466 6.9466 7.0092 7.0092 7.0765 7.0765 7.1265 7.1265 7.2090 7.2090 7.2295 7.2295 7.3114 7.3114 7.4673 7.4673 7.6104 7.6104 8.5018 8.5018 9.3246 9.3246 9.4117 9.4117 9.6094 9.6094 10.0450 10.0450 10.3186 10.3186 10.8300 10.8300 11.0590 11.0590 11.4330 11.4330 11.9140 11.9140 12.2552 12.2552 12.3785 12.3785 12.6248 12.6248 12.8790 12.8790 13.0814 13.0814 13.6741 13.6741 13.8054 13.8054 14.1516 14.1516 14.3662 14.3662 14.3905 14.3905 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 0.6511 0.6511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2070-0.0000 ( 7641 PWs) bands (ev): -30.8033 -30.8033 -30.7957 -30.7957 -30.7890 -30.7890 -30.7818 -30.7818 -11.8503 -11.8503 -11.8276 -11.8276 -11.8050 -11.8050 -11.7756 -11.7756 -10.4670 -10.4670 -10.4638 -10.4638 -10.4097 -10.4097 -10.4033 -10.4033 -10.3571 -10.3571 -10.3318 -10.3318 -10.3175 -10.3175 -10.3000 -10.3000 3.5916 3.5916 4.2725 4.2725 5.0566 5.0566 5.2523 5.2523 5.5118 5.5118 5.5475 5.5475 5.6374 5.6374 5.7392 5.7392 5.7711 5.7711 5.8580 5.8580 6.1331 6.1331 6.4242 6.4242 6.5728 6.5728 6.7640 6.7640 6.8251 6.8251 6.9421 6.9421 6.9987 6.9987 7.0935 7.0935 7.1385 7.1385 7.1888 7.1888 7.3078 7.3078 7.3998 7.3998 7.4776 7.4776 7.5682 7.5682 8.2217 8.2217 8.4349 8.4349 9.7977 9.7977 9.8340 9.8340 10.4551 10.4551 10.8537 10.8537 11.0881 11.0881 11.1989 11.1989 11.6035 11.6035 11.7712 11.7712 12.1619 12.1619 12.3941 12.3941 12.7042 12.7042 12.7588 12.7588 13.1442 13.1442 13.2729 13.2729 14.0142 14.0142 14.3662 14.3662 14.5601 14.5601 14.7339 14.7341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2070 0.1914 ( 7641 PWs) bands (ev): -30.8019 -30.8019 -30.7984 -30.7984 -30.7864 -30.7864 -30.7831 -30.7831 -11.8459 -11.8459 -11.8354 -11.8354 -11.7956 -11.7956 -11.7817 -11.7817 -10.4648 -10.4648 -10.4629 -10.4629 -10.4090 -10.4090 -10.4040 -10.4040 -10.3560 -10.3560 -10.3416 -10.3416 -10.3102 -10.3102 -10.3018 -10.3018 3.8151 3.8151 4.2143 4.2143 4.9540 4.9540 5.0945 5.0945 5.5352 5.5352 5.5753 5.5753 5.6219 5.6219 5.6902 5.6902 5.7603 5.7603 5.8374 5.8374 6.0354 6.0354 6.1896 6.1896 6.7041 6.7041 6.7583 6.7583 6.8517 6.8517 6.9143 6.9143 7.0320 7.0320 7.0597 7.0597 7.1404 7.1404 7.2008 7.2008 7.3000 7.3000 7.4103 7.4103 7.5015 7.5015 7.5789 7.5789 8.6395 8.6395 8.9190 8.9190 9.3885 9.3885 9.8599 9.8599 10.5756 10.5756 10.6775 10.6775 10.8009 10.8009 11.1651 11.1651 11.5872 11.5872 11.9391 11.9391 12.0986 12.0986 12.4545 12.4545 12.6488 12.6488 12.9206 12.9206 12.9813 12.9813 13.4530 13.4530 13.7141 13.7141 14.1047 14.1047 14.5154 14.5155 14.6129 14.6130 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 0.2279 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 7620 PWs) bands (ev): -30.8017 -30.8017 -30.7962 -30.7962 -30.7871 -30.7871 -30.7819 -30.7819 -11.8527 -11.8527 -11.8369 -11.8369 -11.8064 -11.8064 -11.7854 -11.7854 -10.4854 -10.4854 -10.4826 -10.4826 -10.4083 -10.4083 -10.4011 -10.4011 -10.3728 -10.3728 -10.3623 -10.3623 -10.2932 -10.2932 -10.2889 -10.2889 4.1696 4.1696 4.8620 4.8620 5.0502 5.0502 5.1229 5.1229 5.5557 5.5557 5.5960 5.5960 5.6935 5.6935 5.8007 5.8007 5.8386 5.8386 5.9393 5.9393 6.3005 6.3005 6.5639 6.5639 6.6574 6.6574 6.7782 6.7782 6.9129 6.9129 7.0534 7.0534 7.0845 7.0845 7.1870 7.1870 7.2311 7.2311 7.3125 7.3125 7.3217 7.3217 7.4223 7.4223 7.4661 7.4661 7.5446 7.5446 8.3591 8.3591 8.5101 8.5101 8.8966 8.8966 9.1996 9.1996 9.4494 9.4494 10.2019 10.2019 10.4664 10.4664 10.9250 10.9250 11.1174 11.1174 11.3160 11.3160 11.5613 11.5613 11.7844 11.7844 12.8102 12.8102 12.8933 12.8933 13.1010 13.1010 13.5810 13.5810 13.9175 13.9175 14.2943 14.2943 14.4079 14.4079 14.4767 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1914 ( 7629 PWs) bands (ev): -30.8007 -30.8007 -30.7981 -30.7981 -30.7854 -30.7854 -30.7829 -30.7829 -11.8496 -11.8496 -11.8421 -11.8421 -11.8001 -11.8001 -11.7899 -11.7899 -10.4812 -10.4812 -10.4799 -10.4799 -10.4205 -10.4205 -10.4154 -10.4154 -10.3618 -10.3618 -10.3521 -10.3521 -10.2935 -10.2935 -10.2896 -10.2896 4.3461 4.3461 4.6971 4.6971 5.0268 5.0268 5.0652 5.0652 5.6281 5.6281 5.6365 5.6365 5.7373 5.7373 5.8039 5.8039 5.8118 5.8118 5.9701 5.9701 6.2809 6.2809 6.4965 6.4965 6.6013 6.6013 6.6585 6.6585 6.9714 6.9714 7.0480 7.0480 7.0934 7.0934 7.1335 7.1335 7.1778 7.1778 7.2870 7.2870 7.3610 7.3610 7.4085 7.4085 7.4601 7.4601 7.5788 7.5788 8.1069 8.1069 8.4156 8.4156 9.1278 9.1278 9.5481 9.5481 9.6335 9.6335 10.3798 10.3798 10.5479 10.5479 10.7546 10.7546 11.2279 11.2279 11.4345 11.4345 11.4944 11.4944 11.6688 11.6688 12.5117 12.5117 12.6026 12.6026 13.1100 13.1100 13.4577 13.4577 13.9002 13.9002 14.2318 14.2318 14.5202 14.5202 14.6610 14.6610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2070-0.0000 ( 7627 PWs) bands (ev): -30.7981 -30.7981 -30.7927 -30.7927 -30.7908 -30.7908 -30.7855 -30.7855 -11.8403 -11.8403 -11.8233 -11.8233 -11.8167 -11.8167 -11.7973 -11.7973 -10.4645 -10.4645 -10.4580 -10.4580 -10.4229 -10.4229 -10.4083 -10.4083 -10.3663 -10.3663 -10.3481 -10.3481 -10.3210 -10.3210 -10.3121 -10.3121 4.3563 4.3563 4.7423 4.7423 4.9736 4.9736 5.2112 5.2112 5.5828 5.5828 5.6350 5.6350 5.6703 5.6703 5.7730 5.7730 5.8578 5.8578 5.9613 5.9613 6.1085 6.1085 6.4856 6.4856 6.6226 6.6226 6.8285 6.8285 6.8998 6.8998 6.9932 6.9932 7.0892 7.0892 7.1560 7.1560 7.2134 7.2134 7.2726 7.2726 7.3323 7.3323 7.3841 7.3841 7.4861 7.4861 7.5297 7.5297 8.4568 8.4568 8.6834 8.6834 8.9554 8.9554 9.3291 9.3291 9.4147 9.4147 10.3652 10.3652 10.3981 10.3981 10.7354 10.7354 11.2835 11.2835 11.4775 11.4775 11.6094 11.6094 11.8363 11.8363 12.5016 12.5016 12.6508 12.6508 12.7208 12.7208 13.0607 13.0607 14.3963 14.3963 14.6152 14.6152 14.7204 14.7205 14.8997 14.8997 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2070 0.1914 ( 7648 PWs) bands (ev): -30.7973 -30.7973 -30.7950 -30.7950 -30.7885 -30.7885 -30.7863 -30.7863 -11.8377 -11.8377 -11.8306 -11.8306 -11.8090 -11.8090 -11.8007 -11.8007 -10.4641 -10.4641 -10.4613 -10.4613 -10.4194 -10.4194 -10.4120 -10.4120 -10.3631 -10.3631 -10.3525 -10.3525 -10.3166 -10.3166 -10.3117 -10.3117 4.4709 4.4709 4.6702 4.6702 4.9667 4.9667 5.0713 5.0713 5.6281 5.6281 5.6540 5.6540 5.7030 5.7030 5.7416 5.7416 5.8857 5.8857 6.0210 6.0210 6.2388 6.2388 6.4351 6.4351 6.6093 6.6093 6.7331 6.7331 6.8985 6.8985 6.9435 6.9435 7.1148 7.1148 7.1916 7.1916 7.2453 7.2453 7.3249 7.3249 7.3884 7.3884 7.4276 7.4276 7.5099 7.5099 7.5643 7.5643 8.0550 8.0550 8.3269 8.3269 8.6908 8.6908 9.0171 9.0171 10.0642 10.0642 10.5809 10.5809 10.7654 10.7654 10.9076 10.9076 11.2723 11.2723 11.5030 11.5030 11.7906 11.7906 12.0282 12.0282 12.5614 12.5614 12.6466 12.6466 12.7756 12.7756 12.9450 12.9450 14.3444 14.3444 14.4407 14.4407 14.6295 14.6295 14.7008 14.7008 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9225 ev ! total energy = -695.31259496 Ry Harris-Foulkes estimate = -695.31259497 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.19860180 Ry hartree contribution = 101.14169559 Ry xc contribution = -209.14717531 Ry ewald contribution = -517.10813023 Ry smearing contrib. (-TS) = -0.00038321 Ry convergence has been achieved in 11 iterations Writing output data file YAlAu.save init_run : 3.36s CPU 3.68s WALL ( 1 calls) electrons : 76.24s CPU 81.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.68s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 62.13s CPU 63.06s WALL ( 11 calls) sum_band : 10.60s CPU 12.62s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.12s WALL ( 12 calls) newd : 3.43s CPU 5.68s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 276 calls) cegterg : 58.09s CPU 58.96s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.90s WALL ( 132 calls) addusdens : 2.47s CPU 4.42s WALL ( 11 calls) Called by *egterg: h_psi : 32.64s CPU 33.06s WALL ( 580 calls) s_psi : 6.16s CPU 6.11s WALL ( 580 calls) g_psi : 0.05s CPU 0.08s WALL ( 436 calls) cdiaghg : 14.28s CPU 14.55s WALL ( 568 calls) cegterg:over : 2.72s CPU 2.70s WALL ( 436 calls) cegterg:upda : 2.14s CPU 2.09s WALL ( 436 calls) cegterg:last : 1.02s CPU 1.01s WALL ( 144 calls) cdiaghg:chol : 0.81s CPU 0.91s WALL ( 568 calls) cdiaghg:inve : 0.66s CPU 0.69s WALL ( 568 calls) cdiaghg:para : 1.14s CPU 1.27s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 22.36s CPU 22.74s WALL ( 580 calls) h_psi:vnl : 10.20s CPU 10.21s WALL ( 580 calls) add_vuspsi : 5.50s CPU 5.57s WALL ( 580 calls) General routines calbec : 6.24s CPU 6.20s WALL ( 712 calls) fft : 0.39s CPU 0.39s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 23.77s CPU 23.98s WALL ( 221900 calls) interpolate : 0.09s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 8.94s CPU 9.02s WALL ( 222348 calls) PWSCF : 1m24.04s CPU 1m31.29s WALL This run was terminated on: 19:16:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=