Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:31 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 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 65 28 8 2103 607 100 Max 66 29 9 2108 625 105 Sum 2371 1039 313 75745 22227 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.9915 a.u. unit-cell volume = 514.0296 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 47.0000 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)= 8.991546 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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. # 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 Pb 14.00 207.20000 Pb( 1.00) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 75745 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22227 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.12 Mb ( 80, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2104) G-vector shells 0.00 Mb ( 525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.99479, renormalised to 36.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.2 secs total energy = -303.66485669 Ry Harris-Foulkes estimate = -303.82017259 Ry estimated scf accuracy < 0.22653520 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 4.0 total cpu time spent up to now is 18.9 secs total energy = -303.70060382 Ry Harris-Foulkes estimate = -303.87486425 Ry estimated scf accuracy < 0.35947835 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.6 total cpu time spent up to now is 23.2 secs total energy = -303.76611838 Ry Harris-Foulkes estimate = -303.76704155 Ry estimated scf accuracy < 0.00244455 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 6.5 total cpu time spent up to now is 30.1 secs total energy = -303.76993986 Ry Harris-Foulkes estimate = -303.77111055 Ry estimated scf accuracy < 0.00265406 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 2.7 total cpu time spent up to now is 34.2 secs total energy = -303.77014243 Ry Harris-Foulkes estimate = -303.77028337 Ry estimated scf accuracy < 0.00031612 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 4.6 total cpu time spent up to now is 39.2 secs total energy = -303.77021512 Ry Harris-Foulkes estimate = -303.77021825 Ry estimated scf accuracy < 0.00000856 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 3.8 total cpu time spent up to now is 44.9 secs total energy = -303.77021766 Ry Harris-Foulkes estimate = -303.77022257 Ry estimated scf accuracy < 0.00001042 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49.4 secs total energy = -303.77021976 Ry Harris-Foulkes estimate = -303.77021978 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 55.9 secs total energy = -303.77021983 Ry Harris-Foulkes estimate = -303.77021988 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.7 total cpu time spent up to now is 59.9 secs total energy = -303.77021983 Ry Harris-Foulkes estimate = -303.77021984 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 3.5 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -30.6403 -30.6403 -11.6527 -11.6527 -10.2192 -10.2192 -10.2192 -10.2192 -5.6604 -5.6604 -5.6604 -5.6604 -3.1296 -3.1296 -3.1296 -3.1296 -3.1242 -3.1242 2.1237 2.1237 6.2692 6.2692 6.2692 6.2692 7.2980 7.2980 7.7307 7.7307 7.7307 7.7307 11.8871 11.8871 12.2714 12.2714 12.6727 12.6727 12.6727 12.6727 13.8158 13.8158 14.7539 14.7539 14.7539 14.7539 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 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 0.2041 ( 2788 PWs) bands (ev): -30.6399 -30.6399 -11.6560 -11.6560 -10.2281 -10.2281 -10.2216 -10.2215 -5.6579 -5.6575 -5.6575 -5.6557 -3.1260 -3.1260 -3.1246 -3.1217 -3.1217 -3.1195 2.3755 2.3755 6.1820 6.2544 6.2544 6.3385 7.2380 7.2380 7.6352 7.7234 7.7234 7.8727 10.3636 10.3636 11.8143 11.8143 12.4243 12.4541 12.9403 12.9403 14.0162 14.0162 14.1093 14.3343 15.4601 15.4601 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 0.9987 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2812 PWs) bands (ev): -30.6390 -30.6390 -11.6625 -11.6625 -10.2454 -10.2454 -10.2263 -10.2262 -5.6513 -5.6513 -5.6508 -5.6487 -3.1183 -3.1183 -3.1162 -3.1162 -3.1095 -3.1045 2.9614 2.9614 6.1663 6.3036 6.3036 6.3209 7.1447 7.1447 7.6051 7.6051 7.6751 7.9202 8.6366 8.6366 11.2625 11.2625 11.8505 11.9260 13.0634 13.0634 14.3658 14.3658 14.4085 14.5481 15.7329 15.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2788 PWs) bands (ev): -30.6386 -30.6386 -11.6657 -11.6657 -10.2539 -10.2539 -10.2286 -10.2286 -5.6480 -5.6480 -5.6462 -5.6462 -3.1140 -3.1140 -3.1136 -3.1136 -3.0995 -3.0995 3.3172 3.3172 6.2363 6.2363 6.5309 6.5309 6.9436 6.9436 7.3941 7.3941 7.8171 7.8171 8.0070 8.0070 11.0508 11.0508 11.6327 11.6327 13.2804 13.2804 14.6711 14.6711 14.8485 14.8485 14.8936 14.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2788 PWs) bands (ev): -30.6399 -30.6399 -11.6560 -11.6560 -10.2281 -10.2281 -10.2216 -10.2215 -5.6579 -5.6575 -5.6575 -5.6557 -3.1260 -3.1260 -3.1246 -3.1217 -3.1217 -3.1195 2.3755 2.3755 6.1820 6.2544 6.2544 6.3385 7.2380 7.2380 7.6352 7.7234 7.7234 7.8727 10.3636 10.3636 11.8143 11.8143 12.4243 12.4541 12.9403 12.9403 14.0162 14.0162 14.1093 14.3343 15.4601 15.4601 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 0.9987 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2786 PWs) bands (ev): -30.6397 -30.6397 -11.6568 -11.6568 -10.2303 -10.2303 -10.2218 -10.2218 -5.6603 -5.6603 -5.6535 -5.6535 -3.1301 -3.1301 -3.1192 -3.1192 -3.1188 -3.1188 2.4502 2.4502 6.1573 6.1573 6.3351 6.3351 7.2124 7.2124 7.6862 7.6862 7.8236 7.8236 10.3560 10.3560 11.6362 11.6362 11.9751 11.9751 13.0400 13.0400 13.9910 13.9910 14.7321 14.7321 15.1871 15.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2794 PWs) bands (ev): -30.6391 -30.6390 -11.6624 -11.6606 -10.2429 -10.2408 -10.2267 -10.2258 -5.6573 -5.6567 -5.6501 -5.6482 -3.1268 -3.1255 -3.1152 -3.1138 -3.1113 -3.1086 2.8955 2.8983 6.1137 6.1718 6.3278 6.3804 7.1380 7.1479 7.6781 7.6990 7.7374 7.9237 9.1204 9.1534 10.9452 11.0986 11.4934 11.6118 13.2672 13.4475 14.2259 14.2361 14.6207 14.6750 15.7879 15.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2792 PWs) bands (ev): -30.6385 -30.6384 -11.6671 -11.6636 -10.2524 -10.2490 -10.2312 -10.2303 -5.6514 -5.6505 -5.6486 -5.6468 -3.1183 -3.1176 -3.1139 -3.1120 -3.1035 -3.1033 3.3115 3.3146 6.1955 6.2702 6.4648 6.5008 7.0729 7.0831 7.4348 7.5450 7.8632 7.9342 8.0909 8.2113 10.4961 10.6405 11.2840 11.3469 13.5265 13.8021 14.6901 14.7410 14.8663 14.9230 15.0665 15.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2796 PWs) bands (ev): -30.6387 -30.6385 -11.6664 -11.6629 -10.2502 -10.2475 -10.2303 -10.2301 -5.6529 -5.6516 -5.6485 -5.6456 -3.1186 -3.1165 -3.1153 -3.1136 -3.1065 -3.1018 3.2172 3.2218 6.1939 6.2646 6.3713 6.4411 7.0674 7.1927 7.4393 7.5389 7.8262 7.9595 8.3550 8.4263 10.3632 10.5222 11.4444 11.4530 13.9374 14.1010 14.4364 14.5093 14.8252 14.8893 15.2226 15.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2806 PWs) bands (ev): -30.6394 -30.6393 -11.6609 -11.6591 -10.2385 -10.2375 -10.2255 -10.2249 -5.6569 -5.6562 -5.6520 -5.6493 -3.1237 -3.1225 -3.1206 -3.1181 -3.1136 -3.1095 2.7287 2.7322 6.1455 6.2402 6.2432 6.3723 7.1269 7.2248 7.6117 7.6672 7.7520 7.9361 9.4877 9.5027 10.7897 10.9411 11.9342 11.9472 13.7790 13.7993 13.9625 14.0957 14.5677 14.5894 15.3359 15.4610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2812 PWs) bands (ev): -30.6390 -30.6390 -11.6625 -11.6625 -10.2454 -10.2454 -10.2263 -10.2262 -5.6513 -5.6513 -5.6508 -5.6487 -3.1183 -3.1183 -3.1162 -3.1162 -3.1095 -3.1045 2.9614 2.9614 6.1663 6.3036 6.3036 6.3209 7.1447 7.1447 7.6051 7.6051 7.6751 7.9202 8.6366 8.6366 11.2625 11.2625 11.8505 11.9260 13.0634 13.0634 14.3658 14.3658 14.4085 14.5481 15.7329 15.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2794 PWs) bands (ev): -30.6391 -30.6390 -11.6624 -11.6606 -10.2429 -10.2408 -10.2267 -10.2258 -5.6573 -5.6567 -5.6501 -5.6482 -3.1268 -3.1255 -3.1152 -3.1138 -3.1113 -3.1086 2.8955 2.8983 6.1137 6.1718 6.3278 6.3804 7.1380 7.1479 7.6781 7.6990 7.7374 7.9237 9.1204 9.1535 10.9452 11.0986 11.4934 11.6118 13.2672 13.4475 14.2259 14.2361 14.6207 14.6750 15.7879 15.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2822 PWs) bands (ev): -30.6386 -30.6386 -11.6627 -11.6627 -10.2451 -10.2451 -10.2269 -10.2269 -5.6601 -5.6601 -5.6495 -5.6495 -3.1324 -3.1324 -3.1148 -3.1148 -3.1070 -3.1070 3.0899 3.0899 6.1300 6.1300 6.3948 6.3948 7.1207 7.1207 7.7599 7.7599 7.8444 7.8444 8.9073 8.9073 11.0715 11.0715 11.4504 11.4504 12.6081 12.6081 14.5771 14.5771 14.6283 14.6283 15.5888 15.5888 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2806 PWs) bands (ev): -30.6383 -30.6381 -11.6665 -11.6631 -10.2501 -10.2453 -10.2327 -10.2304 -5.6576 -5.6560 -5.6524 -5.6495 -3.1276 -3.1276 -3.1202 -3.1151 -3.1049 -3.1016 3.3273 3.3283 6.1866 6.3415 6.4219 6.5815 7.0846 7.1531 7.6698 7.6924 7.9152 7.9306 8.2849 8.3536 10.3604 10.5125 11.1438 11.2514 12.8536 13.1136 14.7945 14.8090 14.9871 15.0413 15.4189 15.4198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2774 PWs) bands (ev): -30.6383 -30.6381 -11.6683 -11.6631 -10.2508 -10.2442 -10.2366 -10.2339 -5.6545 -5.6517 -5.6505 -5.6483 -3.1217 -3.1173 -3.1168 -3.1145 -3.1077 -3.1007 3.3892 3.3896 6.2293 6.3046 6.4633 6.6875 7.1266 7.2341 7.4295 7.5547 7.8746 8.0015 8.2102 8.3171 9.7597 9.9266 11.1735 11.1907 13.5101 13.8294 14.7575 14.8411 14.8558 14.9879 15.4161 15.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2796 PWs) bands (ev): -30.6387 -30.6385 -11.6664 -11.6629 -10.2502 -10.2475 -10.2303 -10.2301 -5.6529 -5.6516 -5.6485 -5.6456 -3.1186 -3.1165 -3.1153 -3.1136 -3.1065 -3.1018 3.2172 3.2218 6.1939 6.2646 6.3713 6.4411 7.0674 7.1927 7.4393 7.5389 7.8262 7.9595 8.3550 8.4263 10.3632 10.5222 11.4444 11.4530 13.9374 14.1010 14.4364 14.5093 14.8252 14.8893 15.2226 15.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2788 PWs) bands (ev): -30.6386 -30.6386 -11.6657 -11.6657 -10.2539 -10.2539 -10.2286 -10.2286 -5.6480 -5.6480 -5.6462 -5.6462 -3.1140 -3.1140 -3.1136 -3.1136 -3.0995 -3.0995 3.3172 3.3172 6.2363 6.2363 6.5309 6.5309 6.9436 6.9436 7.3941 7.3941 7.8171 7.8171 8.0070 8.0070 11.0508 11.0508 11.6327 11.6327 13.2804 13.2804 14.6711 14.6711 14.8485 14.8485 14.8936 14.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2792 PWs) bands (ev): -30.6385 -30.6384 -11.6671 -11.6636 -10.2524 -10.2490 -10.2311 -10.2303 -5.6514 -5.6505 -5.6486 -5.6468 -3.1183 -3.1176 -3.1139 -3.1120 -3.1035 -3.1033 3.3115 3.3146 6.1955 6.2702 6.4648 6.5008 7.0729 7.0831 7.4348 7.5450 7.8632 7.9342 8.0909 8.2113 10.4961 10.6405 11.2840 11.3469 13.5265 13.8021 14.6901 14.7410 14.8662 14.9230 15.0665 15.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 2806 PWs) bands (ev): -30.6383 -30.6381 -11.6665 -11.6631 -10.2501 -10.2453 -10.2327 -10.2304 -5.6576 -5.6560 -5.6524 -5.6495 -3.1276 -3.1276 -3.1202 -3.1151 -3.1049 -3.1016 3.3273 3.3283 6.1866 6.3415 6.4219 6.5815 7.0846 7.1531 7.6698 7.6924 7.9152 7.9306 8.2849 8.3536 10.3604 10.5125 11.1438 11.2514 12.8536 13.1136 14.7945 14.8090 14.9871 15.0413 15.4189 15.4198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2778 PWs) bands (ev): -30.6381 -30.6381 -11.6645 -11.6645 -10.2488 -10.2488 -10.2293 -10.2293 -5.6598 -5.6598 -5.6524 -5.6524 -3.1330 -3.1330 -3.1212 -3.1212 -3.1012 -3.1012 3.3452 3.3452 6.2662 6.2662 6.6074 6.6074 7.0866 7.0866 7.8293 7.8293 7.8737 7.8737 8.0944 8.0944 10.9266 10.9266 11.3656 11.3656 12.5232 12.5232 14.5232 14.5232 14.5307 14.5307 15.2855 15.2855 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 0.3483 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2794 PWs) bands (ev): -30.6391 -30.6390 -11.6624 -11.6606 -10.2429 -10.2408 -10.2267 -10.2258 -5.6573 -5.6567 -5.6501 -5.6482 -3.1268 -3.1255 -3.1152 -3.1138 -3.1113 -3.1086 2.8955 2.8983 6.1137 6.1718 6.3278 6.3804 7.1380 7.1479 7.6781 7.6990 7.7374 7.9237 9.1204 9.1535 10.9452 11.0986 11.4934 11.6118 13.2672 13.4475 14.2259 14.2361 14.6207 14.6750 15.7879 15.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2806 PWs) bands (ev): -30.6394 -30.6393 -11.6609 -11.6591 -10.2385 -10.2375 -10.2255 -10.2249 -5.6569 -5.6562 -5.6520 -5.6493 -3.1237 -3.1225 -3.1206 -3.1181 -3.1136 -3.1095 2.7287 2.7322 6.1455 6.2402 6.2432 6.3723 7.1269 7.2248 7.6117 7.6672 7.7520 7.9361 9.4877 9.5027 10.7897 10.9411 11.9342 11.9472 13.7790 13.7993 13.9625 14.0957 14.5677 14.5894 15.3359 15.4610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 2791 PWs) bands (ev): -30.6386 -30.6384 -11.6663 -11.6624 -10.2488 -10.2447 -10.2318 -10.2306 -5.6564 -5.6542 -5.6501 -5.6468 -3.1249 -3.1236 -3.1156 -3.1100 -3.1075 -3.1050 3.2282 3.2311 6.1623 6.2586 6.3838 6.4529 7.1011 7.1536 7.5184 7.7297 7.8308 7.9612 8.5642 8.6600 10.1176 10.4231 11.1078 11.3681 13.5597 13.8072 14.6223 14.7105 14.9169 14.9787 15.2438 15.3184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2790 PWs) bands (ev): -30.6383 -30.6381 -11.6683 -11.6631 -10.2506 -10.2448 -10.2355 -10.2348 -5.6549 -5.6516 -5.6496 -5.6489 -3.1234 -3.1205 -3.1133 -3.1112 -3.1073 -3.1031 3.3885 3.3910 6.2122 6.3103 6.4770 6.6770 7.1242 7.2294 7.3392 7.7167 7.8923 7.9650 8.1673 8.2870 9.8161 10.1110 10.9007 11.1503 13.9733 14.1107 14.2273 14.3487 15.0032 15.0413 15.3038 15.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2792 PWs) bands (ev): -30.6385 -30.6384 -11.6671 -11.6636 -10.2524 -10.2490 -10.2311 -10.2303 -5.6514 -5.6505 -5.6486 -5.6468 -3.1183 -3.1176 -3.1139 -3.1120 -3.1035 -3.1033 3.3115 3.3146 6.1955 6.2702 6.4648 6.5008 7.0729 7.0831 7.4348 7.5450 7.8632 7.9342 8.0909 8.2113 10.4961 10.6405 11.2840 11.3469 13.5265 13.8021 14.6901 14.7410 14.8663 14.9230 15.0665 15.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2796 PWs) bands (ev): -30.6387 -30.6385 -11.6664 -11.6629 -10.2502 -10.2475 -10.2303 -10.2301 -5.6529 -5.6516 -5.6485 -5.6456 -3.1186 -3.1165 -3.1153 -3.1136 -3.1065 -3.1018 3.2172 3.2218 6.1939 6.2646 6.3713 6.4411 7.0674 7.1927 7.4393 7.5389 7.8262 7.9595 8.3550 8.4263 10.3632 10.5222 11.4444 11.4530 13.9374 14.1010 14.4364 14.5093 14.8252 14.8893 15.2226 15.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2791 PWs) bands (ev): -30.6386 -30.6384 -11.6663 -11.6624 -10.2488 -10.2447 -10.2318 -10.2306 -5.6564 -5.6542 -5.6501 -5.6468 -3.1249 -3.1236 -3.1156 -3.1100 -3.1075 -3.1050 3.2282 3.2311 6.1623 6.2586 6.3838 6.4529 7.1011 7.1536 7.5184 7.7297 7.8308 7.9612 8.5642 8.6600 10.1176 10.4231 11.1078 11.3681 13.5597 13.8072 14.6223 14.7105 14.9169 14.9787 15.2438 15.3184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2806 PWs) bands (ev): -30.6383 -30.6381 -11.6665 -11.6631 -10.2501 -10.2453 -10.2327 -10.2304 -5.6576 -5.6560 -5.6524 -5.6495 -3.1276 -3.1276 -3.1202 -3.1151 -3.1049 -3.1016 3.3273 3.3283 6.1866 6.3415 6.4219 6.5815 7.0846 7.1531 7.6698 7.6924 7.9152 7.9306 8.2849 8.3536 10.3604 10.5125 11.1438 11.2514 12.8536 13.1136 14.7945 14.8090 14.9871 15.0413 15.4189 15.4198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2802 PWs) bands (ev): -30.6382 -30.6380 -11.6679 -11.6631 -10.2498 -10.2431 -10.2365 -10.2340 -5.6574 -5.6534 -5.6531 -5.6500 -3.1275 -3.1257 -3.1184 -3.1145 -3.1056 -3.1010 3.3924 3.3975 6.1961 6.4040 6.4411 6.7665 7.1453 7.1719 7.5539 7.7758 7.8997 8.0008 8.1651 8.2002 9.9460 10.2407 10.7581 11.0206 13.3300 13.5729 14.6514 14.6705 14.7578 14.9479 15.2056 15.2129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2790 PWs) bands (ev): -30.6383 -30.6381 -11.6683 -11.6631 -10.2506 -10.2448 -10.2355 -10.2348 -5.6549 -5.6516 -5.6496 -5.6489 -3.1234 -3.1205 -3.1133 -3.1112 -3.1073 -3.1031 3.3885 3.3910 6.2122 6.3103 6.4770 6.6770 7.1242 7.2294 7.3392 7.7167 7.8923 7.9650 8.1673 8.2870 9.8161 10.1110 10.9008 11.1503 13.9733 14.1107 14.2273 14.3487 15.0032 15.0413 15.3038 15.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 2774 PWs) bands (ev): -30.6383 -30.6381 -11.6683 -11.6631 -10.2508 -10.2442 -10.2366 -10.2339 -5.6545 -5.6517 -5.6505 -5.6483 -3.1217 -3.1173 -3.1168 -3.1145 -3.1077 -3.1007 3.3892 3.3896 6.2293 6.3046 6.4633 6.6875 7.1266 7.2341 7.4295 7.5547 7.8746 8.0015 8.2102 8.3171 9.7597 9.9266 11.1735 11.1907 13.5101 13.8294 14.7575 14.8411 14.8558 14.9879 15.4161 15.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2790 PWs) bands (ev): -30.6383 -30.6381 -11.6683 -11.6631 -10.2506 -10.2448 -10.2355 -10.2348 -5.6549 -5.6516 -5.6496 -5.6489 -3.1234 -3.1205 -3.1133 -3.1112 -3.1073 -3.1031 3.3885 3.3910 6.2122 6.3103 6.4770 6.6770 7.1242 7.2294 7.3392 7.7167 7.8923 7.9650 8.1673 8.2870 9.8161 10.1110 10.9007 11.1503 13.9733 14.1107 14.2273 14.3487 15.0032 15.0413 15.3038 15.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5147 ev ! total energy = -303.77021984 Ry Harris-Foulkes estimate = -303.77021984 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.65553841 Ry hartree contribution = 53.99851881 Ry xc contribution = -82.10724115 Ry ewald contribution = -219.00593798 Ry smearing contrib. (-TS) = -0.00002111 Ry convergence has been achieved in 11 iterations Writing output data file YPbAu.save init_run : 4.26s CPU 2.29s WALL ( 1 calls) electrons : 113.32s CPU 59.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 1.61s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 91.50s CPU 47.92s WALL ( 12 calls) sum_band : 18.28s CPU 9.58s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.11s CPU 0.06s WALL ( 12 calls) newd : 3.27s CPU 1.73s WALL ( 12 calls) mix_rho : 0.16s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.10s WALL ( 800 calls) cegterg : 89.51s CPU 46.91s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.89s CPU 2.02s WALL ( 384 calls) addusdens : 2.01s CPU 1.08s WALL ( 12 calls) Called by *egterg: h_psi : 59.34s CPU 31.48s WALL ( 1789 calls) s_psi : 2.46s CPU 1.30s WALL ( 1789 calls) g_psi : 0.07s CPU 0.03s WALL ( 1373 calls) cdiaghg : 24.99s CPU 12.72s WALL ( 1725 calls) cegterg:over : 1.98s CPU 0.99s WALL ( 1373 calls) cegterg:upda : 1.50s CPU 0.79s WALL ( 1373 calls) cegterg:last : 0.57s CPU 0.32s WALL ( 416 calls) cdiaghg:chol : 1.34s CPU 0.68s WALL ( 1725 calls) cdiaghg:inve : 0.67s CPU 0.33s WALL ( 1725 calls) cdiaghg:para : 1.25s CPU 0.68s WALL ( 3450 calls) Called by h_psi: h_psi:vloc : 53.57s CPU 28.55s WALL ( 1789 calls) h_psi:vnl : 5.67s CPU 2.89s WALL ( 1789 calls) add_vuspsi : 3.54s CPU 1.79s WALL ( 1789 calls) General routines calbec : 2.79s CPU 1.42s WALL ( 2173 calls) fft : 0.64s CPU 0.33s WALL ( 366 calls) ffts : 0.06s CPU 0.03s WALL ( 96 calls) fftw : 60.79s CPU 32.45s WALL ( 228268 calls) interpolate : 0.13s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 30.47s CPU 16.21s WALL ( 228730 calls) PWSCF : 2m 1.94s CPU 1m 7.07s WALL This run was terminated on: 1:51:38 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=