Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:40 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 73 29 8 2488 628 100 Max 74 30 9 2492 646 105 Sum 2647 1069 313 89625 22995 3695 bravais-lattice index = 14 lattice parameter (alat) = 9.1546 a.u. unit-cell volume = 542.4983 (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 = 46.0000 Ry charge density cutoff = 457.0000 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)= 9.154567 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 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 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 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: 89625 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 162, 44) NL pseudopotentials 0.13 Mb ( 81, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2492) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 162, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 35.99418, renormalised to 36.00000 Starting wfc are 52 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= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 6.7 total cpu time spent up to now is 17.9 secs total energy = -315.02912666 Ry Harris-Foulkes estimate = -315.15974748 Ry estimated scf accuracy < 0.18446521 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 5.6 total cpu time spent up to now is 24.8 secs total energy = -315.06955862 Ry Harris-Foulkes estimate = -315.19124277 Ry estimated scf accuracy < 0.24117013 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.1 secs total energy = -315.11219851 Ry Harris-Foulkes estimate = -315.11414794 Ry estimated scf accuracy < 0.00375820 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.04E-05, avg # of iterations = 6.9 total cpu time spent up to now is 36.1 secs total energy = -315.11733170 Ry Harris-Foulkes estimate = -315.11784795 Ry estimated scf accuracy < 0.00127446 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 5.1 total cpu time spent up to now is 40.3 secs total energy = -315.11734529 Ry Harris-Foulkes estimate = -315.11746735 Ry estimated scf accuracy < 0.00020623 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-07, avg # of iterations = 5.2 total cpu time spent up to now is 47.1 secs total energy = -315.11744384 Ry Harris-Foulkes estimate = -315.11746130 Ry estimated scf accuracy < 0.00004808 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.8 total cpu time spent up to now is 50.8 secs total energy = -315.11744381 Ry Harris-Foulkes estimate = -315.11744763 Ry estimated scf accuracy < 0.00000899 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.7 total cpu time spent up to now is 56.3 secs total energy = -315.11744742 Ry Harris-Foulkes estimate = -315.11744747 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 4.6 total cpu time spent up to now is 62.1 secs total energy = -315.11744748 Ry Harris-Foulkes estimate = -315.11744749 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-11, avg # of iterations = 4.4 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -30.5296 -30.5296 -13.4155 -13.4155 -13.4155 -13.4155 -11.8269 -11.8269 -11.4508 -11.4508 -11.4508 -11.4508 -10.4439 -10.4439 -10.4439 -10.4439 -10.4414 -10.4414 -0.8571 -0.8571 4.8800 4.8800 4.8800 4.8800 5.6736 5.6736 6.3894 6.3894 6.3894 6.3894 9.1874 9.1874 10.0667 10.0667 11.6433 11.6433 11.6433 11.6433 11.7899 11.7899 12.5344 12.5344 12.5344 12.5344 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 ( 2824 PWs) bands (ev): -30.5293 -30.5293 -13.4165 -13.4159 -13.4159 -13.4159 -11.8301 -11.8301 -11.4553 -11.4553 -11.4526 -11.4521 -10.4410 -10.4410 -10.4403 -10.4403 -10.4401 -10.4394 -0.7051 -0.7051 4.8274 4.8761 4.8761 4.9335 5.6191 5.6191 6.3311 6.3380 6.3380 6.5108 8.2627 8.2627 9.9305 9.9305 10.8858 10.8858 10.9912 11.0805 12.5440 12.5440 12.8544 12.9913 13.5096 13.5096 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2872 PWs) bands (ev): -30.5289 -30.5289 -13.4178 -13.4171 -13.4167 -13.4167 -11.8369 -11.8369 -11.4639 -11.4639 -11.4560 -11.4555 -10.4384 -10.4384 -10.4346 -10.4346 -10.4319 -10.4312 -0.3724 -0.3724 4.8257 4.9220 4.9220 4.9313 5.5072 5.5072 6.1441 6.1441 6.3978 6.5877 7.0513 7.0513 9.4304 9.4304 10.2713 10.3741 10.7478 10.7478 13.2736 13.2736 13.4648 13.5741 14.2620 14.2620 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 0.8372 0.8372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2884 PWs) bands (ev): -30.5287 -30.5287 -13.4181 -13.4181 -13.4171 -13.4171 -11.8404 -11.8404 -11.4680 -11.4680 -11.4573 -11.4573 -10.4372 -10.4372 -10.4315 -10.4315 -10.4275 -10.4275 -0.1877 -0.1877 4.8763 4.8763 5.1371 5.1371 5.2471 5.2471 5.9429 5.9429 6.5330 6.5330 6.6747 6.6747 9.2157 9.2157 10.0449 10.0449 10.7659 10.7659 13.6956 13.6956 13.9430 13.9430 14.0117 14.0117 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 0.5750 0.5750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2824 PWs) bands (ev): -30.5293 -30.5293 -13.4165 -13.4159 -13.4159 -13.4159 -11.8301 -11.8301 -11.4553 -11.4553 -11.4526 -11.4521 -10.4410 -10.4410 -10.4403 -10.4403 -10.4401 -10.4394 -0.7051 -0.7051 4.8274 4.8761 4.8761 4.9335 5.6191 5.6191 6.3311 6.3380 6.3380 6.5108 8.2627 8.2627 9.9305 9.9305 10.8858 10.8858 10.9912 11.0805 12.5440 12.5440 12.8544 12.9913 13.5096 13.5096 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2842 PWs) bands (ev): -30.5293 -30.5293 -13.4165 -13.4165 -13.4154 -13.4154 -11.8306 -11.8306 -11.4567 -11.4567 -11.4523 -11.4523 -10.4437 -10.4437 -10.4399 -10.4399 -10.4371 -10.4371 -0.6600 -0.6600 4.8037 4.8037 4.9397 4.9397 5.6025 5.6025 6.3289 6.3289 6.4517 6.4517 8.2510 8.2510 9.6558 9.6558 10.3361 10.3361 11.6386 11.6386 11.9998 11.9998 13.4576 13.4576 13.7990 13.7990 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 ( 2863 PWs) bands (ev): -30.5289 -30.5289 -13.4172 -13.4164 -13.4160 -13.4157 -11.8356 -11.8342 -11.4630 -11.4619 -11.4554 -11.4547 -10.4409 -10.4409 -10.4375 -10.4373 -10.4334 -10.4329 -0.4026 -0.3978 4.7675 4.8175 4.9496 4.9851 5.5295 5.5475 6.2727 6.2816 6.3986 6.5704 7.3542 7.3813 8.9863 9.2122 9.6207 9.8085 11.5898 11.8311 12.4730 12.5174 13.7437 13.7841 14.2931 14.3165 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 ( 2859 PWs) bands (ev): -30.5286 -30.5285 -13.4174 -13.4173 -13.4164 -13.4160 -11.8402 -11.8375 -11.4675 -11.4655 -11.4580 -11.4576 -10.4377 -10.4374 -10.4340 -10.4339 -10.4312 -10.4310 -0.1757 -0.1644 4.8434 4.9139 5.0484 5.0811 5.4065 5.4395 5.9463 6.1004 6.5386 6.5868 6.6844 6.7763 8.5413 8.7902 9.4046 9.5308 11.6036 11.8736 13.2703 13.3292 13.9346 13.9990 14.0848 14.1018 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 ( 2861 PWs) bands (ev): -30.5287 -30.5286 -13.4182 -13.4172 -13.4164 -13.4157 -11.8397 -11.8370 -11.4663 -11.4649 -11.4578 -11.4572 -10.4379 -10.4377 -10.4361 -10.4357 -10.4296 -10.4291 -0.2285 -0.2175 4.8578 4.8987 4.9974 5.0031 5.4440 5.5459 5.9615 6.1233 6.4868 6.6138 6.8157 6.9192 8.4306 8.7032 9.6863 9.7205 11.7225 11.9728 13.4488 13.4674 13.6309 13.6701 14.0402 14.0911 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 ( 2848 PWs) bands (ev): -30.5291 -30.5290 -13.4176 -13.4167 -13.4159 -13.4157 -11.8346 -11.8332 -11.4607 -11.4601 -11.4549 -11.4541 -10.4405 -10.4400 -10.4390 -10.4387 -10.4336 -10.4330 -0.4998 -0.4952 4.8080 4.8672 4.8805 4.9652 5.5338 5.5973 6.2566 6.2575 6.3775 6.5741 7.5973 7.6338 8.9357 9.1966 10.2514 10.2920 11.5872 11.7610 12.7913 12.8666 13.2425 13.3167 13.7249 13.8430 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 ( 2872 PWs) bands (ev): -30.5289 -30.5289 -13.4178 -13.4172 -13.4167 -13.4167 -11.8369 -11.8369 -11.4639 -11.4639 -11.4560 -11.4555 -10.4384 -10.4384 -10.4346 -10.4346 -10.4319 -10.4312 -0.3724 -0.3724 4.8257 4.9220 4.9220 4.9313 5.5073 5.5073 6.1441 6.1441 6.3978 6.5877 7.0513 7.0513 9.4304 9.4304 10.2713 10.3741 10.7478 10.7478 13.2736 13.2736 13.4648 13.5741 14.2620 14.2620 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 0.8373 0.8373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2863 PWs) bands (ev): -30.5289 -30.5289 -13.4172 -13.4164 -13.4160 -13.4157 -11.8356 -11.8342 -11.4630 -11.4619 -11.4554 -11.4547 -10.4409 -10.4409 -10.4375 -10.4373 -10.4334 -10.4329 -0.4026 -0.3978 4.7675 4.8175 4.9496 4.9851 5.5295 5.5475 6.2727 6.2816 6.3986 6.5704 7.3542 7.3813 8.9863 9.2122 9.6207 9.8085 11.5898 11.8311 12.4730 12.5174 13.7437 13.7841 14.2931 14.3165 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 ( 2854 PWs) bands (ev): -30.5287 -30.5287 -13.4156 -13.4156 -13.4152 -13.4152 -11.8344 -11.8344 -11.4641 -11.4641 -11.4550 -11.4550 -10.4440 -10.4440 -10.4366 -10.4366 -10.4362 -10.4362 -0.2767 -0.2767 4.7458 4.7458 5.0240 5.0240 5.5047 5.5047 6.3999 6.3999 6.4923 6.4923 7.2247 7.2247 8.7935 8.7935 9.3836 9.3836 11.2207 11.2207 12.4408 12.4408 13.8192 13.8192 14.4563 14.4563 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 0.3849-0.7485 ( 2856 PWs) bands (ev): -30.5285 -30.5284 -13.4161 -13.4156 -13.4149 -13.4142 -11.8371 -11.8347 -11.4667 -11.4639 -11.4578 -11.4568 -10.4413 -10.4411 -10.4395 -10.4385 -10.4353 -10.4347 -0.1321 -0.1207 4.8078 4.9308 5.0569 5.1159 5.4271 5.4357 6.2787 6.3293 6.5747 6.5776 6.7953 6.8375 8.1620 8.4201 8.9622 9.1230 11.4068 11.6882 12.8994 13.1278 13.9578 13.9687 14.0971 14.1846 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 ( 2858 PWs) bands (ev): -30.5285 -30.5284 -13.4175 -13.4165 -13.4154 -13.4143 -11.8398 -11.8360 -11.4669 -11.4635 -11.4597 -11.4591 -10.4395 -10.4387 -10.4375 -10.4370 -10.4322 -10.4317 -0.1097 -0.0922 4.8808 4.9559 5.0994 5.1412 5.4228 5.6074 5.8519 6.1874 6.5249 6.6393 6.7013 6.8687 7.7666 8.0782 9.1969 9.2547 11.8605 12.2078 13.5913 13.5986 13.9835 13.9845 14.0900 14.1618 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 ( 2861 PWs) bands (ev): -30.5287 -30.5286 -13.4182 -13.4172 -13.4164 -13.4157 -11.8397 -11.8370 -11.4663 -11.4649 -11.4578 -11.4572 -10.4379 -10.4377 -10.4361 -10.4357 -10.4296 -10.4291 -0.2285 -0.2175 4.8578 4.8987 4.9974 5.0031 5.4440 5.5459 5.9615 6.1233 6.4868 6.6138 6.8157 6.9192 8.4306 8.7032 9.6863 9.7205 11.7225 11.9728 13.4488 13.4674 13.6309 13.6701 14.0402 14.0911 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 ( 2884 PWs) bands (ev): -30.5287 -30.5287 -13.4181 -13.4181 -13.4171 -13.4171 -11.8404 -11.8404 -11.4680 -11.4680 -11.4573 -11.4573 -10.4372 -10.4372 -10.4315 -10.4315 -10.4275 -10.4275 -0.1877 -0.1877 4.8763 4.8763 5.1371 5.1371 5.2471 5.2471 5.9429 5.9429 6.5330 6.5330 6.6747 6.6747 9.2157 9.2157 10.0449 10.0449 10.7659 10.7659 13.6956 13.6956 13.9430 13.9430 14.0117 14.0117 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 0.5751 0.5751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2859 PWs) bands (ev): -30.5286 -30.5285 -13.4174 -13.4173 -13.4164 -13.4160 -11.8402 -11.8375 -11.4675 -11.4655 -11.4580 -11.4576 -10.4377 -10.4374 -10.4340 -10.4339 -10.4312 -10.4310 -0.1757 -0.1644 4.8434 4.9139 5.0484 5.0811 5.4065 5.4395 5.9463 6.1004 6.5386 6.5868 6.6844 6.7763 8.5413 8.7902 9.4046 9.5308 11.6036 11.8736 13.2703 13.3292 13.9346 13.9990 14.0848 14.1018 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 ( 2856 PWs) bands (ev): -30.5285 -30.5284 -13.4161 -13.4156 -13.4149 -13.4142 -11.8371 -11.8347 -11.4667 -11.4639 -11.4578 -11.4568 -10.4413 -10.4411 -10.4395 -10.4385 -10.4353 -10.4347 -0.1321 -0.1207 4.8078 4.9308 5.0569 5.1159 5.4271 5.4357 6.2787 6.3293 6.5747 6.5776 6.7953 6.8375 8.1620 8.4201 8.9622 9.1230 11.4068 11.6882 12.8994 13.1278 13.9578 13.9687 14.0971 14.1846 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 ( 2874 PWs) bands (ev): -30.5284 -30.5284 -13.4153 -13.4153 -13.4135 -13.4135 -11.8345 -11.8345 -11.4658 -11.4658 -11.4561 -11.4561 -10.4441 -10.4441 -10.4422 -10.4422 -10.4352 -10.4352 -0.1005 -0.1005 4.8539 4.8539 5.2070 5.2070 5.2922 5.2922 6.4893 6.4893 6.5548 6.5548 6.7114 6.7114 8.4133 8.4133 9.0521 9.0521 11.1759 11.1759 12.2773 12.2773 13.7842 13.7842 14.4400 14.4402 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 0.2887-0.2041 ( 2863 PWs) bands (ev): -30.5289 -30.5289 -13.4172 -13.4164 -13.4160 -13.4157 -11.8356 -11.8342 -11.4630 -11.4619 -11.4554 -11.4547 -10.4409 -10.4409 -10.4375 -10.4373 -10.4334 -10.4329 -0.4026 -0.3978 4.7675 4.8175 4.9496 4.9851 5.5295 5.5475 6.2727 6.2816 6.3986 6.5704 7.3542 7.3813 8.9863 9.2122 9.6207 9.8085 11.5898 11.8311 12.4730 12.5174 13.7437 13.7841 14.2931 14.3165 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 ( 2848 PWs) bands (ev): -30.5291 -30.5290 -13.4176 -13.4167 -13.4159 -13.4157 -11.8346 -11.8332 -11.4607 -11.4601 -11.4549 -11.4541 -10.4405 -10.4400 -10.4390 -10.4387 -10.4336 -10.4330 -0.4998 -0.4952 4.8080 4.8672 4.8805 4.9652 5.5338 5.5973 6.2566 6.2575 6.3775 6.5741 7.5973 7.6338 8.9357 9.1966 10.2514 10.2920 11.5872 11.7610 12.7913 12.8666 13.2425 13.3167 13.7249 13.8430 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 ( 2862 PWs) bands (ev): -30.5286 -30.5285 -13.4172 -13.4164 -13.4157 -13.4149 -11.8383 -11.8354 -11.4660 -11.4637 -11.4579 -11.4570 -10.4406 -10.4401 -10.4370 -10.4359 -10.4330 -10.4322 -0.2079 -0.1957 4.8105 4.8933 4.9976 5.0283 5.4750 5.5433 6.0868 6.3020 6.4901 6.6142 6.9169 7.0606 8.1340 8.5688 9.0897 9.4405 11.9467 12.4624 12.8017 13.1132 13.7232 13.8487 14.0287 14.0826 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 ( 2870 PWs) bands (ev): -30.5285 -30.5284 -13.4174 -13.4166 -13.4155 -13.4143 -11.8397 -11.8361 -11.4670 -11.4637 -11.4595 -11.4593 -10.4400 -10.4394 -10.4370 -10.4356 -10.4327 -10.4320 -0.1096 -0.0922 4.8922 4.9422 5.1008 5.1419 5.3919 5.6395 5.7780 6.2859 6.5513 6.5966 6.7097 6.8316 7.8721 8.2516 8.8585 9.1486 12.2298 12.7248 13.0567 13.1967 13.7627 13.9538 14.0229 14.0540 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 ( 2859 PWs) bands (ev): -30.5286 -30.5285 -13.4174 -13.4173 -13.4164 -13.4160 -11.8402 -11.8375 -11.4675 -11.4655 -11.4580 -11.4576 -10.4377 -10.4374 -10.4340 -10.4339 -10.4312 -10.4310 -0.1757 -0.1644 4.8434 4.9139 5.0484 5.0811 5.4065 5.4395 5.9463 6.1004 6.5386 6.5868 6.6844 6.7763 8.5413 8.7902 9.4046 9.5308 11.6036 11.8736 13.2703 13.3292 13.9346 13.9990 14.0848 14.1018 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 ( 2861 PWs) bands (ev): -30.5287 -30.5286 -13.4182 -13.4172 -13.4164 -13.4157 -11.8397 -11.8370 -11.4663 -11.4649 -11.4578 -11.4572 -10.4379 -10.4377 -10.4361 -10.4357 -10.4296 -10.4291 -0.2285 -0.2175 4.8578 4.8987 4.9974 5.0031 5.4440 5.5459 5.9615 6.1233 6.4868 6.6138 6.8157 6.9192 8.4306 8.7032 9.6863 9.7205 11.7225 11.9728 13.4488 13.4674 13.6309 13.6701 14.0402 14.0911 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 ( 2862 PWs) bands (ev): -30.5286 -30.5285 -13.4172 -13.4164 -13.4157 -13.4149 -11.8383 -11.8354 -11.4660 -11.4637 -11.4579 -11.4570 -10.4406 -10.4401 -10.4370 -10.4359 -10.4330 -10.4322 -0.2079 -0.1957 4.8105 4.8933 4.9976 5.0283 5.4750 5.5433 6.0868 6.3020 6.4901 6.6142 6.9169 7.0606 8.1340 8.5688 9.0897 9.4405 11.9467 12.4624 12.8017 13.1132 13.7232 13.8487 14.0287 14.0826 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 ( 2856 PWs) bands (ev): -30.5285 -30.5284 -13.4161 -13.4156 -13.4149 -13.4142 -11.8371 -11.8347 -11.4667 -11.4639 -11.4578 -11.4568 -10.4413 -10.4411 -10.4395 -10.4385 -10.4353 -10.4347 -0.1321 -0.1207 4.8078 4.9308 5.0569 5.1159 5.4271 5.4357 6.2787 6.3293 6.5747 6.5776 6.7953 6.8375 8.1620 8.4201 8.9622 9.1230 11.4068 11.6882 12.8994 13.1278 13.9578 13.9687 14.0971 14.1846 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 ( 2860 PWs) bands (ev): -30.5284 -30.5283 -13.4166 -13.4160 -13.4145 -13.4134 -11.8381 -11.8348 -11.4667 -11.4628 -11.4597 -11.4584 -10.4431 -10.4422 -10.4382 -10.4373 -10.4343 -10.4342 -0.0866 -0.0702 4.8583 5.0495 5.0515 5.2615 5.2801 5.5054 6.0397 6.4125 6.5739 6.6291 6.7605 6.7784 7.8784 8.1977 8.5951 8.8464 11.8571 12.2756 13.1418 13.3665 13.7119 13.8874 14.0272 14.1842 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 ( 2870 PWs) bands (ev): -30.5285 -30.5284 -13.4174 -13.4166 -13.4155 -13.4143 -11.8397 -11.8361 -11.4670 -11.4637 -11.4595 -11.4593 -10.4400 -10.4394 -10.4370 -10.4356 -10.4327 -10.4320 -0.1096 -0.0922 4.8922 4.9422 5.1008 5.1419 5.3919 5.6395 5.7780 6.2859 6.5513 6.5966 6.7097 6.8316 7.8721 8.2516 8.8585 9.1486 12.2298 12.7248 13.0567 13.1967 13.7627 13.9538 14.0229 14.0540 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 ( 2858 PWs) bands (ev): -30.5285 -30.5284 -13.4175 -13.4165 -13.4154 -13.4143 -11.8398 -11.8360 -11.4669 -11.4635 -11.4597 -11.4591 -10.4395 -10.4387 -10.4375 -10.4370 -10.4322 -10.4317 -0.1097 -0.0922 4.8808 4.9559 5.0994 5.1412 5.4228 5.6074 5.8519 6.1874 6.5249 6.6393 6.7013 6.8687 7.7666 8.0782 9.1969 9.2547 11.8605 12.2078 13.5913 13.5986 13.9835 13.9845 14.0900 14.1618 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 ( 2870 PWs) bands (ev): -30.5285 -30.5284 -13.4174 -13.4166 -13.4155 -13.4143 -11.8397 -11.8361 -11.4670 -11.4637 -11.4595 -11.4593 -10.4400 -10.4394 -10.4370 -10.4356 -10.4327 -10.4320 -0.1096 -0.0922 4.8922 4.9422 5.1008 5.1419 5.3919 5.6395 5.7780 6.2859 6.5513 6.5966 6.7097 6.8316 7.8721 8.2516 8.8585 9.1486 12.2298 12.7248 13.0567 13.1967 13.7627 13.9538 14.0229 14.0540 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 10.7701 ev ! total energy = -315.11744749 Ry Harris-Foulkes estimate = -315.11744749 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.61833633 Ry hartree contribution = 66.04233422 Ry xc contribution = -76.27568873 Ry ewald contribution = -217.26569835 Ry smearing contrib. (-TS) = -0.00005830 Ry convergence has been achieved in 10 iterations Writing output data file CaBiAu.save init_run : 3.86s CPU 2.08s WALL ( 1 calls) electrons : 118.90s CPU 61.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.63s CPU 1.39s WALL ( 1 calls) potinit : 0.12s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 98.14s CPU 50.89s WALL ( 11 calls) sum_band : 17.08s CPU 8.96s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.13s CPU 0.07s WALL ( 11 calls) newd : 3.40s CPU 1.78s WALL ( 11 calls) mix_rho : 0.11s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.10s WALL ( 736 calls) cegterg : 96.32s CPU 49.94s WALL ( 352 calls) Called by sum_band: sum_band:bec : 3.66s CPU 1.85s WALL ( 352 calls) addusdens : 2.13s CPU 1.20s WALL ( 11 calls) Called by *egterg: h_psi : 57.58s CPU 30.22s WALL ( 2145 calls) s_psi : 2.59s CPU 1.28s WALL ( 2145 calls) g_psi : 0.06s CPU 0.03s WALL ( 1761 calls) cdiaghg : 32.39s CPU 16.54s WALL ( 2081 calls) cegterg:over : 2.17s CPU 1.07s WALL ( 1761 calls) cegterg:upda : 1.70s CPU 0.91s WALL ( 1761 calls) cegterg:last : 0.60s CPU 0.31s WALL ( 383 calls) cdiaghg:chol : 1.64s CPU 0.88s WALL ( 2081 calls) cdiaghg:inve : 0.93s CPU 0.47s WALL ( 2081 calls) cdiaghg:para : 1.79s CPU 0.87s WALL ( 4162 calls) Called by h_psi: h_psi:vloc : 52.18s CPU 27.34s WALL ( 2145 calls) h_psi:vnl : 5.34s CPU 2.83s WALL ( 2145 calls) add_vuspsi : 3.34s CPU 1.74s WALL ( 2145 calls) General routines calbec : 2.55s CPU 1.39s WALL ( 2497 calls) fft : 0.44s CPU 0.25s WALL ( 335 calls) ffts : 0.08s CPU 0.03s WALL ( 88 calls) fftw : 58.30s CPU 30.59s WALL ( 217324 calls) interpolate : 0.12s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 20.15s CPU 10.54s WALL ( 217747 calls) PWSCF : 2m 6.85s CPU 1m 8.91s WALL This run was terminated on: 6:11:49 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=