Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:17 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 71 50 14 3035 1816 270 Max 72 51 15 3040 1839 273 Sum 2563 1813 511 109305 65705 9767 bravais-lattice index = 14 lattice parameter (alat) = 12.0162 a.u. unit-cell volume = 1561.1872 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 12.016201 celldm(2)= 1.000000 celldm(3)= 1.039017 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 1.039017 ) 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 0.962448 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 H 1.00 1.00790 H( 1.00) Y 11.00 88.90590 Y( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5195087 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5195087 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5195087 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5195087 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5195087 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5195087 ) 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 = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2406119), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4812239), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2406119), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4812239), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2406119), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4812239), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2406119), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4812239), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2406119), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4812239), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2406119), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2406119), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 109305 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 65705 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 468, 100) NL pseudopotentials 0.86 Mb ( 234, 240) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3040) G-vector shells 0.01 Mb ( 1426) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 468, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.73 Mb ( 240, 2, 100) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 83.97541, renormalised to 84.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 14.0 secs total energy = -522.90626310 Ry Harris-Foulkes estimate = -523.50211930 Ry estimated scf accuracy < 1.17604385 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.9 total cpu time spent up to now is 21.9 secs total energy = -523.10395271 Ry Harris-Foulkes estimate = -523.12798817 Ry estimated scf accuracy < 0.03857061 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 3.4 total cpu time spent up to now is 31.3 secs total energy = -523.11550658 Ry Harris-Foulkes estimate = -523.11538356 Ry estimated scf accuracy < 0.00137370 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 7.1 total cpu time spent up to now is 41.8 secs total energy = -523.11576520 Ry Harris-Foulkes estimate = -523.11577317 Ry estimated scf accuracy < 0.00005306 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 3.2 total cpu time spent up to now is 50.8 secs total energy = -523.11578557 Ry Harris-Foulkes estimate = -523.11578525 Ry estimated scf accuracy < 0.00000912 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.9 total cpu time spent up to now is 59.3 secs total energy = -523.11578843 Ry Harris-Foulkes estimate = -523.11578860 Ry estimated scf accuracy < 0.00000140 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -523.11578874 Ry Harris-Foulkes estimate = -523.11578874 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.7 total cpu time spent up to now is 76.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8169 PWs) bands (ev): -33.9099 -33.9099 -33.8862 -33.8862 -33.8561 -33.8561 -33.8561 -33.8561 -33.8551 -33.8551 -33.8551 -33.8551 -14.9559 -14.9559 -14.9545 -14.9545 -14.9458 -14.9458 -14.9427 -14.9427 -14.8742 -14.8742 -14.7405 -14.7405 -13.5915 -13.5915 -13.5857 -13.5857 -13.5675 -13.5675 -13.5668 -13.5668 -13.5313 -13.5313 -13.4926 -13.4926 -13.4898 -13.4898 -13.4805 -13.4805 -13.4791 -13.4791 -13.3127 -13.3127 -13.2681 -13.2681 -13.2382 -13.2382 0.2561 0.2561 2.2273 2.2273 3.6234 3.6234 3.6619 3.6619 3.6934 3.6934 3.7330 3.7330 4.1086 4.1086 4.3466 4.3466 4.3878 4.3878 5.0612 5.0612 5.4948 5.4948 5.4975 5.4975 5.4976 5.4976 5.5050 5.5050 5.6244 5.6244 6.3828 6.3828 6.7552 6.7552 8.2529 8.2529 8.5646 8.5646 9.9973 9.9973 10.0186 10.0186 10.0818 10.0818 10.2925 10.2925 10.3597 10.3597 11.0571 11.0571 11.6074 11.6082 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 0.0000 0.2406 ( 8199 PWs) bands (ev): -33.9064 -33.9064 -33.8897 -33.8897 -33.8560 -33.8560 -33.8560 -33.8560 -33.8553 -33.8553 -33.8553 -33.8553 -14.9562 -14.9562 -14.9551 -14.9551 -14.9474 -14.9474 -14.9452 -14.9452 -14.8534 -14.8534 -14.7588 -14.7588 -13.6019 -13.6019 -13.5970 -13.5970 -13.5832 -13.5832 -13.5801 -13.5801 -13.5034 -13.5034 -13.4856 -13.4856 -13.4791 -13.4791 -13.4626 -13.4626 -13.4552 -13.4552 -13.3481 -13.3481 -13.2637 -13.2637 -13.2426 -13.2426 0.5004 0.5004 1.8732 1.8732 3.7966 3.7966 3.8293 3.8293 3.8642 3.8642 3.8981 3.8981 4.3089 4.3089 4.4283 4.4283 4.4513 4.4513 4.9210 4.9210 5.1596 5.1596 5.1670 5.1670 5.1677 5.1677 5.1783 5.1783 5.4198 5.4198 6.0733 6.0733 7.0880 7.0880 8.1178 8.1178 8.6673 8.6673 9.9946 9.9946 10.0540 10.0540 10.1528 10.1528 10.1947 10.1947 10.2577 10.2577 11.1346 11.1346 11.3851 11.3851 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 0.0000-0.4812 ( 8222 PWs) bands (ev): -33.8981 -33.8981 -33.8981 -33.8981 -33.8556 -33.8556 -33.8556 -33.8556 -33.8556 -33.8556 -33.8556 -33.8556 -14.9561 -14.9561 -14.9561 -14.9561 -14.9483 -14.9483 -14.9483 -14.9483 -14.8049 -14.8049 -14.8049 -14.8049 -13.6147 -13.6147 -13.6147 -13.6147 -13.5845 -13.5845 -13.5845 -13.5845 -13.4796 -13.4796 -13.4796 -13.4796 -13.4409 -13.4409 -13.4409 -13.4409 -13.4276 -13.4276 -13.4276 -13.4276 -13.2532 -13.2532 -13.2532 -13.2532 1.1373 1.1373 1.1373 1.1373 4.1105 4.1105 4.1105 4.1105 4.1838 4.1838 4.1838 4.1838 4.5408 4.5408 4.5408 4.5408 4.6590 4.6590 4.6590 4.6590 4.7176 4.7176 4.7176 4.7176 4.7216 4.7216 4.7216 4.7216 5.4635 5.4635 5.4635 5.4635 7.6169 7.6169 7.6169 7.6169 9.7326 9.7326 9.7326 9.7326 10.0404 10.0404 10.0404 10.0404 10.0985 10.0985 10.0985 10.0985 10.6213 10.6213 10.6213 10.6213 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 0.2309-0.0000 ( 8237 PWs) bands (ev): -33.9045 -33.9045 -33.8822 -33.8822 -33.8617 -33.8617 -33.8598 -33.8598 -33.8555 -33.8555 -33.8550 -33.8550 -14.9559 -14.9559 -14.9536 -14.9536 -14.9382 -14.9382 -14.9286 -14.9286 -14.8825 -14.8825 -14.7610 -14.7610 -13.5950 -13.5950 -13.5861 -13.5861 -13.5794 -13.5794 -13.5717 -13.5717 -13.5381 -13.5381 -13.4911 -13.4911 -13.4803 -13.4803 -13.4296 -13.4296 -13.4221 -13.4221 -13.3325 -13.3325 -13.3020 -13.3020 -13.2723 -13.2723 0.5079 0.5079 2.4748 2.4748 3.0825 3.0825 3.2785 3.2785 3.9285 3.9285 3.9895 3.9895 4.1154 4.1154 4.2639 4.2639 4.4159 4.4159 4.8339 4.8339 5.1686 5.1686 5.2966 5.2966 5.5026 5.5026 5.7137 5.7137 5.8580 5.8580 6.0676 6.0676 6.7070 6.7070 8.0932 8.0932 8.6732 8.6732 9.1405 9.1405 9.7762 9.7762 10.3134 10.3134 10.5892 10.5892 11.2288 11.2288 11.3277 11.3277 11.4791 11.4791 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 0.2309 0.2406 ( 8233 PWs) bands (ev): -33.9012 -33.9012 -33.8855 -33.8855 -33.8608 -33.8608 -33.8591 -33.8591 -33.8564 -33.8564 -33.8557 -33.8557 -14.9549 -14.9549 -14.9514 -14.9514 -14.9416 -14.9416 -14.9331 -14.9331 -14.8638 -14.8638 -14.7779 -14.7779 -13.6026 -13.6026 -13.5955 -13.5955 -13.5902 -13.5902 -13.5781 -13.5781 -13.5113 -13.5113 -13.4724 -13.4724 -13.4620 -13.4620 -13.4276 -13.4276 -13.4191 -13.4191 -13.3660 -13.3660 -13.2977 -13.2977 -13.2755 -13.2755 0.7481 0.7481 2.1140 2.1140 3.2640 3.2640 3.4585 3.4585 4.0574 4.0574 4.0722 4.0722 4.2705 4.2705 4.2859 4.2859 4.4899 4.4899 4.7585 4.7585 4.8339 4.8339 5.0466 5.0466 5.4091 5.4091 5.4889 5.4889 5.5328 5.5328 5.9193 5.9193 6.8220 6.8220 7.4268 7.4268 8.9989 8.9989 9.3278 9.3278 10.2608 10.2608 10.4217 10.4217 10.5295 10.5296 11.2731 11.2731 11.3181 11.3181 11.6154 11.6155 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 0.2309-0.4812 ( 8174 PWs) bands (ev): -33.8934 -33.8934 -33.8934 -33.8934 -33.8586 -33.8586 -33.8586 -33.8586 -33.8574 -33.8574 -33.8574 -33.8574 -14.9526 -14.9526 -14.9469 -14.9469 -14.9460 -14.9460 -14.9403 -14.9403 -14.8200 -14.8200 -14.8199 -14.8199 -13.6149 -13.6149 -13.6047 -13.6047 -13.5940 -13.5940 -13.5798 -13.5798 -13.4566 -13.4566 -13.4489 -13.4489 -13.4425 -13.4425 -13.4410 -13.4410 -13.4231 -13.4231 -13.4178 -13.4178 -13.2869 -13.2869 -13.2853 -13.2853 1.3776 1.3776 1.3777 1.3777 3.7267 3.7267 3.7524 3.7524 3.8928 3.8928 3.9293 3.9293 4.4051 4.4051 4.4593 4.4593 4.5585 4.5585 4.6143 4.6143 4.9546 4.9546 4.9762 4.9762 5.0202 5.0202 5.0493 5.0493 5.4461 5.4461 5.4531 5.4531 6.9961 6.9961 6.9996 6.9996 9.8852 9.8852 9.9144 9.9144 9.9828 9.9828 10.0149 10.0149 10.2967 10.2967 10.3013 10.3013 11.8562 11.8562 11.8677 11.8677 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 0.4619-0.0000 ( 8240 PWs) bands (ev): -33.8908 -33.8908 -33.8743 -33.8743 -33.8723 -33.8723 -33.8636 -33.8636 -33.8616 -33.8616 -33.8562 -33.8562 -14.9562 -14.9562 -14.9367 -14.9367 -14.9328 -14.9328 -14.9063 -14.9063 -14.8814 -14.8814 -14.8155 -14.8155 -13.6154 -13.6154 -13.6005 -13.6005 -13.5757 -13.5757 -13.5567 -13.5567 -13.5153 -13.5153 -13.4477 -13.4477 -13.4382 -13.4382 -13.4146 -13.4146 -13.3779 -13.3779 -13.3696 -13.3696 -13.3630 -13.3630 -13.3195 -13.3195 1.1957 1.1957 2.1454 2.1454 2.9739 2.9739 3.1119 3.1119 3.8052 3.8052 3.9685 3.9685 4.1338 4.1338 4.2208 4.2208 4.5472 4.5472 4.7448 4.7448 5.0430 5.0430 5.1971 5.1971 5.3796 5.3796 5.4122 5.4122 5.6847 5.6847 6.1525 6.1525 6.4276 6.4276 7.2170 7.2170 9.4804 9.4804 9.9039 9.9039 9.9194 9.9194 10.4916 10.4916 10.4962 10.4962 11.0343 11.0343 11.3667 11.3667 11.4570 11.4570 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 0.4619 0.2406 ( 8210 PWs) bands (ev): -33.8881 -33.8881 -33.8750 -33.8750 -33.8724 -33.8724 -33.8635 -33.8635 -33.8625 -33.8625 -33.8573 -33.8573 -14.9542 -14.9542 -14.9379 -14.9379 -14.9288 -14.9288 -14.8930 -14.8930 -14.8900 -14.8900 -14.8287 -14.8287 -13.6163 -13.6163 -13.6065 -13.6065 -13.5702 -13.5702 -13.5374 -13.5374 -13.5255 -13.5255 -13.4381 -13.4381 -13.4332 -13.4332 -13.4197 -13.4197 -13.3766 -13.3766 -13.3728 -13.3728 -13.3663 -13.3663 -13.3280 -13.3280 1.4222 1.4222 2.3479 2.3479 2.7449 2.7449 3.1469 3.1469 3.5272 3.5272 3.9465 3.9465 4.2004 4.2004 4.4422 4.4422 4.6475 4.6475 4.8285 4.8285 4.8778 4.8778 5.0642 5.0642 5.4013 5.4013 5.4251 5.4251 5.5598 5.5598 5.9889 5.9889 6.0661 6.0661 6.5710 6.5710 9.7197 9.7197 10.0722 10.0722 10.5384 10.5384 10.6226 10.6226 10.9010 10.9010 11.2128 11.2128 11.3272 11.3272 11.4342 11.4342 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 0.4619-0.4812 ( 8226 PWs) bands (ev): -33.8816 -33.8816 -33.8816 -33.8816 -33.8680 -33.8680 -33.8680 -33.8680 -33.8599 -33.8599 -33.8599 -33.8599 -14.9484 -14.9484 -14.9460 -14.9460 -14.9121 -14.9121 -14.9085 -14.9085 -14.8613 -14.8613 -14.8601 -14.8601 -13.6176 -13.6176 -13.6118 -13.6118 -13.5597 -13.5597 -13.5422 -13.5422 -13.4915 -13.4915 -13.4823 -13.4823 -13.4116 -13.4116 -13.3973 -13.3973 -13.3892 -13.3892 -13.3858 -13.3858 -13.3546 -13.3546 -13.3437 -13.3437 2.0229 2.0229 2.0241 2.0241 2.8877 2.8877 2.8937 2.8937 3.5798 3.5798 3.5876 3.5876 4.4234 4.4234 4.4427 4.4427 4.9491 4.9491 4.9629 4.9629 5.0553 5.0553 5.1500 5.1500 5.2088 5.2088 5.2801 5.2801 5.4094 5.4094 5.4276 5.4276 5.9574 5.9574 5.9616 5.9616 10.3933 10.3933 10.4548 10.4548 10.6908 10.6908 10.7536 10.7536 10.8431 10.8431 10.8600 10.8600 11.7608 11.7608 11.7818 11.7818 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 = 0.2000 0.3464-0.0000 ( 8233 PWs) bands (ev): -33.8950 -33.8950 -33.8753 -33.8753 -33.8673 -33.8673 -33.8662 -33.8662 -33.8579 -33.8579 -33.8572 -33.8572 -14.9511 -14.9511 -14.9490 -14.9490 -14.9163 -14.9163 -14.9132 -14.9132 -14.8987 -14.8987 -14.7988 -14.7988 -13.6007 -13.6007 -13.5960 -13.5960 -13.5686 -13.5686 -13.5643 -13.5643 -13.5513 -13.5513 -13.4575 -13.4575 -13.4517 -13.4517 -13.3901 -13.3901 -13.3809 -13.3809 -13.3759 -13.3759 -13.3546 -13.3546 -13.3038 -13.3038 0.9755 0.9755 2.6689 2.6689 2.7015 2.7015 2.9132 2.9132 3.9677 3.9677 3.9759 3.9759 4.1822 4.1822 4.3993 4.3993 4.4434 4.4434 4.6196 4.6196 4.8981 4.8981 5.2448 5.2448 5.5273 5.5273 5.5700 5.5700 5.8203 5.8203 5.9879 5.9879 6.3764 6.3764 7.4354 7.4354 9.4028 9.4028 9.4276 9.4276 9.8783 9.8783 10.7920 10.7920 11.0199 11.0199 11.0316 11.0316 11.0428 11.0428 11.1011 11.1011 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 = 0.2000 0.3464 0.2406 ( 8217 PWs) bands (ev): -33.8921 -33.8921 -33.8782 -33.8782 -33.8659 -33.8659 -33.8649 -33.8649 -33.8592 -33.8592 -33.8585 -33.8585 -14.9472 -14.9472 -14.9449 -14.9449 -14.9223 -14.9223 -14.9194 -14.9194 -14.8838 -14.8838 -14.8131 -14.8131 -13.6006 -13.6006 -13.5958 -13.5958 -13.5772 -13.5772 -13.5729 -13.5729 -13.5294 -13.5294 -13.4407 -13.4407 -13.4358 -13.4358 -13.4133 -13.4133 -13.3862 -13.3862 -13.3804 -13.3804 -13.3478 -13.3478 -13.3119 -13.3119 1.2064 1.2064 2.5460 2.5460 2.8531 2.8531 2.8880 2.8880 3.8570 3.8570 3.8826 3.8826 4.3562 4.3562 4.4489 4.4489 4.5101 4.5101 4.6500 4.6500 4.8109 4.8109 5.1831 5.1831 5.4022 5.4022 5.5843 5.5843 5.6086 5.6086 5.7004 5.7004 6.2789 6.2789 6.7606 6.7606 9.6036 9.6036 9.6658 9.6658 10.6690 10.6690 10.7132 10.7132 10.8737 10.8737 11.2894 11.2894 11.3188 11.3188 11.4900 11.4900 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 = 0.2000 0.3464-0.4812 ( 8226 PWs) bands (ev): -33.8851 -33.8851 -33.8851 -33.8851 -33.8626 -33.8626 -33.8626 -33.8626 -33.8617 -33.8617 -33.8617 -33.8617 -14.9379 -14.9379 -14.9357 -14.9357 -14.9322 -14.9322 -14.9322 -14.9322 -14.8482 -14.8482 -14.8481 -14.8481 -13.5978 -13.5978 -13.5971 -13.5971 -13.5837 -13.5837 -13.5833 -13.5833 -13.4735 -13.4735 -13.4735 -13.4735 -13.4146 -13.4146 -13.4142 -13.4142 -13.3972 -13.3972 -13.3932 -13.3932 -13.3305 -13.3305 -13.3304 -13.3304 1.8176 1.8176 1.8176 1.8176 3.3383 3.3383 3.3397 3.3397 3.3798 3.3798 3.3800 3.3800 4.6296 4.6296 4.6330 4.6330 4.6985 4.6985 4.7047 4.7047 5.0768 5.0768 5.0787 5.0787 5.1799 5.1799 5.1806 5.1806 5.4198 5.4198 5.4221 5.4221 6.2202 6.2202 6.2209 6.2209 10.2954 10.2954 10.3021 10.3021 10.4858 10.4858 10.4899 10.4899 10.7192 10.7192 10.7193 10.7193 11.9844 11.9845 11.9899 11.9900 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 = 0.2000 0.5774-0.0000 ( 8249 PWs) bands (ev): -33.8814 -33.8814 -33.8792 -33.8792 -33.8690 -33.8690 -33.8661 -33.8661 -33.8645 -33.8645 -33.8587 -33.8587 -14.9489 -14.9489 -14.9282 -14.9282 -14.9253 -14.9253 -14.9096 -14.9096 -14.8627 -14.8627 -14.8565 -14.8565 -13.6114 -13.6114 -13.5823 -13.5823 -13.5776 -13.5776 -13.5658 -13.5658 -13.4931 -13.4931 -13.4856 -13.4856 -13.4289 -13.4289 -13.4186 -13.4186 -13.4098 -13.4098 -13.3488 -13.3488 -13.3371 -13.3371 -13.3332 -13.3332 1.7509 1.7509 1.8070 1.8070 2.5116 2.5116 3.5284 3.5284 3.5831 3.5831 3.8829 3.8829 4.2901 4.2901 4.4348 4.4348 4.4783 4.4783 4.7967 4.7967 4.9098 4.9098 4.9458 4.9458 5.3255 5.3255 5.5084 5.5084 5.6224 5.6224 6.0775 6.0775 6.6271 6.6271 6.6345 6.6345 10.2419 10.2419 10.2877 10.2877 10.3490 10.3490 10.3922 10.3922 10.4578 10.4578 11.0380 11.0380 11.4068 11.4068 11.7065 11.7065 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 = 0.2000 0.5774 0.2406 ( 8249 PWs) bands (ev): -33.8792 -33.8792 -33.8770 -33.8770 -33.8684 -33.8684 -33.8675 -33.8675 -33.8666 -33.8666 -33.8602 -33.8602 -14.9442 -14.9442 -14.9196 -14.9196 -14.9164 -14.9164 -14.9153 -14.9153 -14.8728 -14.8728 -14.8670 -14.8670 -13.6071 -13.6071 -13.5772 -13.5772 -13.5689 -13.5689 -13.5647 -13.5647 -13.5073 -13.5073 -13.5008 -13.5008 -13.4133 -13.4133 -13.4052 -13.4052 -13.3973 -13.3973 -13.3568 -13.3568 -13.3472 -13.3472 -13.3427 -13.3427 1.9622 1.9622 2.0171 2.0171 2.6963 2.6963 3.2196 3.2196 3.2347 3.2347 3.7158 3.7158 4.4408 4.4408 4.5248 4.5248 4.6538 4.6538 4.8029 4.8029 5.0047 5.0047 5.0436 5.0436 5.2919 5.2919 5.3926 5.3926 5.5541 5.5541 5.8229 5.8229 6.1439 6.1439 6.1541 6.1541 10.3952 10.3952 10.4294 10.4294 10.6646 10.6646 10.8314 10.8314 10.9088 10.9088 10.9280 10.9280 11.5475 11.5475 11.6564 11.6565 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 = 0.2000 0.5774-0.4812 ( 8230 PWs) bands (ev): -33.8738 -33.8738 -33.8738 -33.8738 -33.8718 -33.8718 -33.8718 -33.8718 -33.8638 -33.8638 -33.8638 -33.8638 -14.9315 -14.9315 -14.9314 -14.9314 -14.8969 -14.8969 -14.8962 -14.8962 -14.8923 -14.8923 -14.8911 -14.8911 -13.5943 -13.5943 -13.5941 -13.5941 -13.5414 -13.5414 -13.5407 -13.5407 -13.5338 -13.5338 -13.5310 -13.5310 -13.3818 -13.3818 -13.3814 -13.3814 -13.3774 -13.3774 -13.3763 -13.3763 -13.3666 -13.3666 -13.3659 -13.3659 2.5278 2.5278 2.5286 2.5286 2.5760 2.5760 2.5771 2.5771 3.1848 3.1848 3.1852 3.1852 4.6937 4.6937 4.6937 4.6937 5.0493 5.0493 5.0501 5.0501 5.0877 5.0877 5.0988 5.0988 5.2953 5.2953 5.3058 5.3058 5.4573 5.4573 5.4630 5.4630 5.4799 5.4799 5.4886 5.4886 10.9212 10.9212 10.9229 10.9229 10.9849 10.9849 10.9850 10.9850 11.2829 11.2829 11.2855 11.2855 11.4986 11.4986 11.5003 11.5003 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 0.2309-0.2406 ( 8233 PWs) bands (ev): -33.9012 -33.9012 -33.8855 -33.8855 -33.8608 -33.8608 -33.8591 -33.8591 -33.8564 -33.8564 -33.8557 -33.8557 -14.9549 -14.9549 -14.9514 -14.9514 -14.9416 -14.9416 -14.9331 -14.9331 -14.8638 -14.8638 -14.7779 -14.7779 -13.6029 -13.6029 -13.5954 -13.5954 -13.5897 -13.5897 -13.5784 -13.5784 -13.5113 -13.5113 -13.4725 -13.4725 -13.4619 -13.4619 -13.4274 -13.4274 -13.4193 -13.4193 -13.3660 -13.3660 -13.2977 -13.2977 -13.2755 -13.2755 0.7480 0.7480 2.1141 2.1141 3.2654 3.2654 3.4561 3.4561 4.0604 4.0604 4.0823 4.0823 4.2692 4.2692 4.3108 4.3108 4.4871 4.4871 4.5708 4.5708 5.0424 5.0424 5.1174 5.1174 5.2208 5.2208 5.5274 5.5274 5.5664 5.5664 5.9194 5.9194 6.8073 6.8073 7.4273 7.4273 9.0248 9.0248 9.3058 9.3058 10.2596 10.2596 10.4006 10.4006 10.5607 10.5607 11.2295 11.2295 11.3775 11.3775 11.6236 11.6237 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 0.4619-0.2406 ( 8210 PWs) bands (ev): -33.8881 -33.8881 -33.8750 -33.8750 -33.8724 -33.8724 -33.8635 -33.8635 -33.8625 -33.8625 -33.8573 -33.8573 -14.9542 -14.9542 -14.9380 -14.9380 -14.9288 -14.9288 -14.8931 -14.8931 -14.8899 -14.8899 -14.8287 -14.8287 -13.6163 -13.6163 -13.6066 -13.6066 -13.5701 -13.5701 -13.5369 -13.5369 -13.5261 -13.5261 -13.4393 -13.4393 -13.4317 -13.4317 -13.4200 -13.4200 -13.3761 -13.3761 -13.3730 -13.3730 -13.3666 -13.3666 -13.3280 -13.3280 1.4220 1.4220 2.3486 2.3486 2.7452 2.7452 3.1455 3.1455 3.5352 3.5352 3.9470 3.9470 4.2012 4.2012 4.3810 4.3810 4.6399 4.6399 4.8387 4.8387 5.0164 5.0164 5.0407 5.0407 5.2907 5.2907 5.4419 5.4419 5.6035 5.6035 5.9831 5.9831 6.0543 6.0543 6.5720 6.5720 9.6845 9.6845 10.1112 10.1112 10.5472 10.5472 10.6041 10.6041 10.9314 10.9314 11.2770 11.2770 11.3375 11.3375 11.3545 11.3545 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 8.4087 ev ! total energy = -523.11578875 Ry Harris-Foulkes estimate = -523.11578875 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.76908534 Ry hartree contribution = 79.37155032 Ry xc contribution = -120.53032450 Ry ewald contribution = -370.18792922 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 8 iterations Writing output data file YH3.save init_run : 10.49s CPU 5.61s WALL ( 1 calls) electrons : 119.98s CPU 69.53s WALL ( 1 calls) Called by init_run: wfcinit : 9.54s CPU 5.05s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 98.45s CPU 58.12s WALL ( 8 calls) sum_band : 18.40s CPU 9.65s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.05s WALL ( 9 calls) newd : 3.12s CPU 1.75s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.17s WALL ( 289 calls) cegterg : 94.50s CPU 56.07s WALL ( 136 calls) Called by sum_band: sum_band:bec : 3.26s CPU 1.66s WALL ( 136 calls) addusdens : 0.71s CPU 0.49s WALL ( 8 calls) Called by *egterg: h_psi : 70.07s CPU 38.02s WALL ( 617 calls) s_psi : 6.65s CPU 3.77s WALL ( 617 calls) g_psi : 0.11s CPU 0.07s WALL ( 464 calls) cdiaghg : 15.32s CPU 11.82s WALL ( 600 calls) cegterg:over : 3.62s CPU 2.39s WALL ( 464 calls) cegterg:upda : 3.15s CPU 2.02s WALL ( 464 calls) cegterg:last : 0.67s CPU 0.61s WALL ( 136 calls) cdiaghg:chol : 0.86s CPU 0.70s WALL ( 600 calls) cdiaghg:inve : 0.68s CPU 0.51s WALL ( 600 calls) cdiaghg:para : 1.04s CPU 0.87s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 57.49s CPU 30.94s WALL ( 617 calls) h_psi:vnl : 12.36s CPU 6.95s WALL ( 617 calls) add_vuspsi : 6.93s CPU 3.91s WALL ( 617 calls) General routines calbec : 7.52s CPU 4.11s WALL ( 753 calls) fft : 0.18s CPU 0.10s WALL ( 263 calls) ffts : 0.08s CPU 0.04s WALL ( 68 calls) fftw : 65.17s CPU 34.55s WALL ( 185808 calls) interpolate : 0.12s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 24.66s CPU 13.24s WALL ( 186139 calls) PWSCF : 2m14.21s CPU 1m20.15s WALL This run was terminated on: 0:36:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=