Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:35 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 52 20 5 4524 1044 161 Max 53 21 6 4535 1069 174 Sum 1891 721 211 163059 37975 6037 bravais-lattice index = 14 lattice parameter (alat) = 7.9539 a.u. unit-cell volume = 1071.5818 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 7.953857 celldm(2)= 1.000000 celldm(3)= 2.459016 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 2.459016 ) 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 0.406667 ) PseudoPot. # 1 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1355556), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1355556), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1355556), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1355556), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1355556), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1355556), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1355556), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1355556), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1355556), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1355556), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 163059 G-vectors FFT dimensions: ( 54, 54, 135) Smooth grid: 37975 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 278, 70) NL pseudopotentials 0.72 Mb ( 139, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4533) G-vector shells 0.02 Mb ( 2110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 278, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.73 Mb ( 340, 2, 70) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 57.98572, renormalised to 58.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 35.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 8.4 secs total energy = -290.93585058 Ry Harris-Foulkes estimate = -291.46426129 Ry estimated scf accuracy < 0.74988274 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.1 total cpu time spent up to now is 12.9 secs total energy = -290.97857110 Ry Harris-Foulkes estimate = -291.72089842 Ry estimated scf accuracy < 1.71328210 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.5 total cpu time spent up to now is 16.9 secs total energy = -291.20579930 Ry Harris-Foulkes estimate = -291.36563969 Ry estimated scf accuracy < 0.76790285 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 1.8 total cpu time spent up to now is 20.1 secs total energy = -291.28918467 Ry Harris-Foulkes estimate = -291.33597984 Ry estimated scf accuracy < 0.28331993 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -291.31409962 Ry Harris-Foulkes estimate = -291.31488762 Ry estimated scf accuracy < 0.00229342 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.95E-06, avg # of iterations = 7.1 total cpu time spent up to now is 29.8 secs total energy = -291.31732579 Ry Harris-Foulkes estimate = -291.31824463 Ry estimated scf accuracy < 0.00266113 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 2.5 total cpu time spent up to now is 33.2 secs total energy = -291.31743757 Ry Harris-Foulkes estimate = -291.31757548 Ry estimated scf accuracy < 0.00029769 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 3.4 total cpu time spent up to now is 37.8 secs total energy = -291.31753701 Ry Harris-Foulkes estimate = -291.31754879 Ry estimated scf accuracy < 0.00004369 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 41.6 secs total energy = -291.31754358 Ry Harris-Foulkes estimate = -291.31754766 Ry estimated scf accuracy < 0.00001820 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44.6 secs total energy = -291.31754464 Ry Harris-Foulkes estimate = -291.31754508 Ry estimated scf accuracy < 0.00000146 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.1 total cpu time spent up to now is 49.4 secs total energy = -291.31754524 Ry Harris-Foulkes estimate = -291.31754533 Ry estimated scf accuracy < 0.00000033 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 1.6 total cpu time spent up to now is 52.5 secs total energy = -291.31754528 Ry Harris-Foulkes estimate = -291.31754528 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 57.9 secs total energy = -291.31754529 Ry Harris-Foulkes estimate = -291.31754529 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 1.2 total cpu time spent up to now is 60.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4785 PWs) bands (ev): -0.2299 -0.2299 1.8747 1.8747 2.5445 2.5445 4.7646 4.7646 4.9861 4.9861 5.3243 5.3243 5.4398 5.4398 5.6704 5.6704 5.9612 5.9612 6.6016 6.6016 6.6312 6.6312 7.0349 7.0349 7.1146 7.1146 7.2461 7.2461 7.5266 7.5266 7.6982 7.6982 8.0118 8.0118 8.4641 8.4641 8.4804 8.4804 8.8357 8.8357 9.2070 9.2070 9.2493 9.2493 9.3746 9.3746 9.5041 9.5041 9.8042 9.8042 12.3440 12.3440 12.7557 12.7557 12.9823 12.9823 13.0591 13.0591 13.2695 13.2695 13.3398 13.3398 13.3506 13.3506 13.6335 13.6335 13.8476 13.8476 14.2626 14.2626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1356 ( 4714 PWs) bands (ev): -0.2109 -0.2109 1.6129 1.6129 3.0206 3.0206 4.6959 4.6959 4.7639 4.7639 5.1932 5.1932 5.4412 5.4412 5.6784 5.6784 5.9771 5.9771 6.6026 6.6026 6.6440 6.6440 7.0368 7.0368 7.1051 7.1051 7.2592 7.2592 7.4896 7.4896 7.6961 7.6961 8.0923 8.0923 8.4456 8.4456 8.4461 8.4461 8.8300 8.8300 9.2088 9.2088 9.2283 9.2283 9.5251 9.5251 9.6178 9.6178 10.2640 10.2640 11.8873 11.8873 12.5590 12.5590 12.8710 12.8710 13.0359 13.0359 13.0820 13.0820 13.3082 13.3082 13.4957 13.4957 13.5651 13.5651 13.7657 13.7657 14.2731 14.2731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 4728 PWs) bands (ev): 0.1240 0.1240 2.1356 2.1356 2.8550 2.8550 4.5837 4.5837 5.0509 5.0509 5.3150 5.3150 5.5447 5.5447 5.7385 5.7385 5.9893 5.9893 6.5709 6.5709 6.6977 6.6977 7.0592 7.0592 7.1367 7.1367 7.3288 7.3288 7.3905 7.3905 7.5836 7.5836 7.9015 7.9015 8.2194 8.2194 8.4914 8.4914 8.6455 8.6455 9.0971 9.0971 9.1699 9.1699 9.2802 9.2802 9.5457 9.5457 10.0939 10.0939 10.6206 10.6206 11.4547 11.4547 11.6100 11.6100 12.5406 12.5406 12.8314 12.8314 12.9829 12.9829 13.4368 13.4368 14.0166 14.0166 14.2158 14.2158 14.8853 14.8853 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 0.9999 0.9999 0.1291 0.1291 0.0000 0.0000 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 0.1925 0.1356 ( 4723 PWs) bands (ev): 0.1424 0.1424 1.8991 1.8991 3.3091 3.3091 4.5067 4.5067 4.8949 4.8949 5.2577 5.2577 5.3570 5.3570 5.7242 5.7242 6.1086 6.1086 6.6193 6.6193 6.7267 6.7267 7.1145 7.1145 7.1422 7.1422 7.2978 7.2978 7.4149 7.4149 7.5655 7.5655 7.8451 7.8451 8.1309 8.1309 8.4998 8.4998 8.6768 8.6768 9.0129 9.0129 9.1878 9.1878 9.3646 9.3646 9.5927 9.5927 10.2931 10.2931 10.9735 10.9735 11.5589 11.5589 11.7545 11.7545 12.2063 12.2063 12.4468 12.4468 12.5735 12.5735 13.3679 13.3679 14.0810 14.0810 14.6126 14.6126 14.6867 14.6867 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 0.8640 0.8640 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 4762 PWs) bands (ev): 1.1362 1.1362 2.8470 2.8470 3.6274 3.6274 3.9519 3.9519 4.7382 4.7382 5.5739 5.5739 5.8215 5.8215 5.9220 5.9220 6.0365 6.0365 6.2885 6.2885 6.7245 6.7245 7.0608 7.0608 7.1609 7.1609 7.2793 7.2793 7.4283 7.4283 7.5841 7.5841 7.7379 7.7379 7.9318 7.9318 8.1690 8.1690 8.3475 8.3475 8.6594 8.6594 9.0132 9.0132 9.0754 9.0754 9.2959 9.2959 9.5426 9.5426 9.8585 9.8585 10.1294 10.1294 10.4794 10.4794 10.9059 10.9059 12.5548 12.5548 12.6177 12.6177 12.9493 12.9493 13.4231 13.4231 13.9031 13.9031 14.5379 14.5379 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 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 0.3849 0.1356 ( 4757 PWs) bands (ev): 1.1521 1.1521 2.6848 2.6848 3.8823 3.8823 4.0690 4.0690 4.5935 4.5935 5.3025 5.3025 5.7467 5.7467 5.9626 5.9626 6.1527 6.1527 6.4432 6.4432 6.7026 6.7026 7.0648 7.0648 7.1820 7.1820 7.3601 7.3601 7.4787 7.4787 7.5686 7.5686 7.7593 7.7593 7.8598 7.8598 8.1685 8.1685 8.3394 8.3394 8.4936 8.4936 8.8602 8.8602 9.0911 9.0911 9.1810 9.1810 9.4351 9.4351 9.9788 9.9788 10.2041 10.2041 10.6229 10.6229 11.6814 11.6814 11.8727 11.8727 12.6904 12.6904 12.8532 12.8532 13.4694 13.4694 13.9444 13.9444 14.4770 14.4770 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4742 PWs) bands (ev): 2.5134 2.5134 2.6836 2.6836 3.6811 3.6811 3.7791 3.7791 4.6479 4.6479 5.5235 5.5235 5.8085 5.8085 5.9810 5.9810 6.2306 6.2306 6.3981 6.3981 6.6419 6.6419 6.7681 6.7681 7.0482 7.0482 7.1797 7.1797 7.5067 7.5067 7.5204 7.5204 7.8420 7.8420 7.8914 7.8914 8.1007 8.1007 8.1349 8.1349 8.5220 8.5220 8.7904 8.7904 8.8085 8.8085 9.0718 9.0718 9.2188 9.2188 9.5311 9.5311 9.6146 9.6146 10.3168 10.3168 10.7970 10.7970 12.3034 12.3034 12.3343 12.3343 12.6689 12.6689 12.8399 12.8399 13.4649 13.4649 14.4528 14.4528 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 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 0.1356 ( 4754 PWs) bands (ev): 2.5234 2.5234 2.6931 2.6931 3.5924 3.5924 3.7949 3.7949 4.8214 4.8214 5.2762 5.2762 5.9484 5.9484 5.9835 5.9835 6.0976 6.0976 6.4802 6.4802 6.6640 6.6640 6.7752 6.7752 7.1143 7.1143 7.2421 7.2421 7.3946 7.3946 7.5406 7.5406 7.8566 7.8566 8.0154 8.0154 8.0908 8.0908 8.1801 8.1801 8.3790 8.3790 8.6826 8.6826 8.9123 8.9123 9.0828 9.0828 9.2409 9.2409 9.3599 9.3599 9.7548 9.7548 10.2206 10.2206 10.6854 10.6854 11.6056 11.6056 12.5279 12.5279 13.2838 13.2838 13.5473 13.5473 13.6472 13.6472 14.5879 14.5879 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 0.1699 0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4752 PWs) bands (ev): 0.8087 0.8087 2.6329 2.6329 3.4174 3.4174 4.2127 4.2127 4.9140 4.9140 5.4899 5.4899 5.7594 5.7594 5.8381 5.8381 5.9632 5.9632 6.4135 6.4135 6.6863 6.6863 7.0294 7.0294 7.2106 7.2106 7.2621 7.2621 7.4318 7.4318 7.5829 7.5829 7.8144 7.8144 7.9552 7.9552 8.2200 8.2200 8.3959 8.3959 8.6086 8.6086 9.1075 9.1075 9.2934 9.2934 9.4370 9.4370 9.6928 9.6928 10.0229 10.0229 10.3164 10.3164 10.9336 10.9336 11.2984 11.2984 11.8339 11.8339 12.1342 12.1342 14.0977 14.0977 14.4665 14.4665 14.7311 14.7311 14.9482 14.9482 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 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 = 0.1667 0.2887 0.1356 ( 4753 PWs) bands (ev): 0.8261 0.8261 2.4402 2.4402 3.8193 3.8193 4.1992 4.1992 4.9105 4.9105 5.1246 5.1246 5.5894 5.5894 5.8462 5.8462 6.1589 6.1589 6.4912 6.4912 6.6990 6.6990 7.0443 7.0443 7.1845 7.1845 7.2884 7.2884 7.4108 7.4108 7.6601 7.6601 7.7722 7.7722 7.9225 7.9225 8.3272 8.3272 8.5237 8.5237 8.6437 8.6437 9.0106 9.0106 9.1574 9.1574 9.3358 9.3358 9.5432 9.5432 9.9273 9.9273 10.3244 10.3244 11.1602 11.1602 11.5677 11.5677 12.0300 12.0300 12.6716 12.6716 13.5636 13.5636 13.6984 13.6984 14.1740 14.1740 14.4212 14.4212 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 0.7689 0.7689 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 = 0.1667 0.4811-0.0000 ( 4757 PWs) bands (ev): 2.0563 2.0563 3.4085 3.4085 3.5602 3.5602 4.0918 4.0918 4.5264 4.5264 5.3732 5.3732 5.6901 5.6901 5.7527 5.7527 6.1044 6.1044 6.4428 6.4428 6.5836 6.5836 6.8957 6.8957 7.1251 7.1251 7.2378 7.2378 7.3875 7.3875 7.5702 7.5702 7.7196 7.7196 7.8449 7.8449 8.0217 8.0217 8.1692 8.1692 8.4937 8.4937 8.6271 8.6271 8.9308 8.9308 8.9889 8.9889 9.3941 9.3941 9.5083 9.5083 10.1973 10.1973 10.5533 10.5533 10.8468 10.8468 11.3721 11.3721 11.5226 11.5226 13.0386 13.0386 13.2920 13.2920 14.7828 14.7828 15.0084 15.0084 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 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1356 ( 4767 PWs) bands (ev): 2.0699 2.0699 3.3454 3.3454 3.5032 3.5032 4.2418 4.2418 4.6245 4.6245 5.1762 5.1762 5.6235 5.6235 5.8124 5.8124 6.1374 6.1374 6.3778 6.3778 6.6124 6.6124 6.9927 6.9927 7.1317 7.1317 7.2140 7.2140 7.4083 7.4083 7.4845 7.4845 7.7311 7.7311 7.8422 7.8422 8.0705 8.0705 8.2951 8.2951 8.4451 8.4451 8.6944 8.6944 8.8919 8.8919 9.0960 9.0960 9.3197 9.3197 9.6501 9.6501 9.7971 9.7971 10.3507 10.3507 10.6582 10.6582 11.5540 11.5540 12.0959 12.0959 12.7304 12.7304 13.7070 13.7070 14.2842 14.2842 14.6988 14.6988 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 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4746 PWs) bands (ev): 2.9291 2.9291 3.5907 3.5907 3.6473 3.6473 4.2702 4.2702 4.6587 4.6587 4.7392 4.7392 4.9049 4.9049 5.6357 5.6357 6.3561 6.3561 6.4280 6.4280 6.5964 6.5964 7.0531 7.0531 7.0716 7.0716 7.2882 7.2882 7.4500 7.4500 7.4871 7.4871 7.5805 7.5805 7.8252 7.8252 7.8519 7.8519 8.2732 8.2732 8.3600 8.3600 8.3716 8.3716 8.8625 8.8625 9.0199 9.0199 9.2743 9.2743 9.6910 9.6910 9.8240 9.8240 10.0906 10.0906 10.8407 10.8407 11.5819 11.5819 11.8095 11.8095 12.2593 12.2593 13.2340 13.2340 14.1091 14.1091 14.3199 14.3199 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 0.5392 0.5392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1356 ( 4737 PWs) bands (ev): 2.9420 2.9420 3.5965 3.5965 3.6528 3.6528 4.1014 4.1014 4.7310 4.7310 4.8402 4.8402 5.0480 5.0480 5.4715 5.4715 6.3298 6.3298 6.4048 6.4048 6.5318 6.5318 7.0209 7.0209 7.0567 7.0567 7.2831 7.2831 7.3319 7.3319 7.5425 7.5425 7.6401 7.6401 7.8384 7.8384 8.0393 8.0393 8.1722 8.1722 8.3374 8.3374 8.6279 8.6279 8.8799 8.8799 9.0576 9.0576 9.1381 9.1381 9.7533 9.7533 9.9908 9.9908 10.3225 10.3225 10.9291 10.9291 10.9589 10.9589 11.1623 11.1623 11.9955 11.9955 13.8104 13.8104 14.9505 14.9505 15.0129 15.0129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1356 ( 4723 PWs) bands (ev): 0.1426 0.1426 1.8980 1.8980 3.3049 3.3049 4.5546 4.5546 4.8753 4.8753 5.2411 5.2411 5.3529 5.3529 5.7247 5.7247 6.0940 6.0940 6.6160 6.6160 6.7058 6.7058 7.0631 7.0631 7.1452 7.1452 7.3123 7.3123 7.3928 7.3928 7.5905 7.5905 7.8597 7.8597 8.1980 8.1980 8.4644 8.4644 8.8246 8.8246 9.0699 9.0699 9.1544 9.1544 9.4141 9.4141 9.5404 9.5404 10.2699 10.2699 10.6205 10.6205 11.4157 11.4157 11.6551 11.6551 12.4820 12.4820 12.7695 12.7695 12.8853 12.8853 13.4436 13.4436 13.7862 13.7862 14.0884 14.0884 14.5155 14.5155 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 0.0054 0.0054 0.0000 0.0000 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 0.3849-0.1356 ( 4757 PWs) bands (ev): 1.1531 1.1531 2.6792 2.6792 3.7948 3.7948 4.1678 4.1678 4.7299 4.7299 5.1533 5.1533 5.7716 5.7716 5.9627 5.9627 6.0902 6.0902 6.3730 6.3730 6.6697 6.6697 7.0646 7.0646 7.2567 7.2567 7.3681 7.3681 7.4616 7.4616 7.6528 7.6528 7.7464 7.7464 7.8969 7.8969 8.0484 8.0484 8.3479 8.3479 8.6193 8.6193 9.0105 9.0105 9.1007 9.1007 9.3677 9.3677 9.4990 9.4990 9.6751 9.6751 9.9386 9.9386 10.7074 10.7074 11.4758 11.4758 12.0546 12.0546 12.2557 12.2557 13.2313 13.2313 13.8118 13.8118 14.0897 14.0897 14.4571 14.4571 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 0.9996 0.9996 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 =-0.1667 0.4811-0.1356 ( 4767 PWs) bands (ev): 2.0706 2.0706 3.3471 3.3471 3.5003 3.5003 4.1811 4.1811 4.7444 4.7444 5.1946 5.1946 5.5774 5.5774 5.7714 5.7714 6.0328 6.0328 6.4813 6.4813 6.6005 6.6005 6.9932 6.9932 7.1290 7.1290 7.2565 7.2565 7.3714 7.3714 7.4937 7.4937 7.7207 7.7207 7.8622 7.8622 8.0694 8.0694 8.2966 8.2966 8.4596 8.4596 8.8063 8.8063 8.8757 8.8757 9.0392 9.0392 9.2200 9.2200 9.4963 9.4963 10.0083 10.0083 10.5126 10.5126 10.7650 10.7650 11.1193 11.1193 12.0456 12.0456 13.0549 13.0549 13.4786 13.4786 14.4914 14.4914 14.7483 14.7483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5840 ev ! total energy = -291.31754529 Ry Harris-Foulkes estimate = -291.31754529 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.63545897 Ry hartree contribution = 48.09601063 Ry xc contribution = -110.85923441 Ry ewald contribution = -233.18940732 Ry smearing contrib. (-TS) = -0.00037315 Ry convergence has been achieved in 14 iterations Writing output data file Al3Pt2.save init_run : 1.97s CPU 2.06s WALL ( 1 calls) electrons : 54.10s CPU 56.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.50s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 42.35s CPU 42.83s WALL ( 14 calls) sum_band : 8.97s CPU 9.99s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.11s WALL ( 15 calls) newd : 2.68s CPU 3.89s WALL ( 15 calls) mix_rho : 0.07s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 493 calls) cegterg : 39.10s CPU 39.48s WALL ( 238 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.61s WALL ( 238 calls) addusdens : 1.44s CPU 2.42s WALL ( 14 calls) Called by *egterg: h_psi : 25.44s CPU 25.74s WALL ( 911 calls) s_psi : 3.55s CPU 3.54s WALL ( 911 calls) g_psi : 0.04s CPU 0.05s WALL ( 656 calls) cdiaghg : 7.81s CPU 7.85s WALL ( 894 calls) cegterg:over : 1.42s CPU 1.43s WALL ( 656 calls) cegterg:upda : 0.96s CPU 0.97s WALL ( 656 calls) cegterg:last : 0.40s CPU 0.44s WALL ( 255 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 894 calls) cdiaghg:inve : 0.30s CPU 0.30s WALL ( 894 calls) cdiaghg:para : 0.56s CPU 0.54s WALL ( 1788 calls) Called by h_psi: h_psi:vloc : 18.23s CPU 18.44s WALL ( 911 calls) h_psi:vnl : 7.12s CPU 7.23s WALL ( 911 calls) add_vuspsi : 4.00s CPU 4.07s WALL ( 911 calls) General routines calbec : 4.20s CPU 4.26s WALL ( 1149 calls) fft : 0.27s CPU 0.24s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 19.17s CPU 19.59s WALL ( 226148 calls) interpolate : 0.08s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 6.44s CPU 6.75s WALL ( 226713 calls) PWSCF : 0m58.95s CPU 1m 2.83s WALL This run was terminated on: 18:32:38 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=