Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:47: 9 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 50 30 8 1404 661 103 Max 51 31 9 1408 683 109 Sum 1801 1111 313 50629 24213 3839 bravais-lattice index = 14 lattice parameter (alat) = 8.2366 a.u. unit-cell volume = 395.1158 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.236571 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 50629 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24213 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 182, 34) NL pseudopotentials 0.11 Mb ( 91, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1408) G-vector shells 0.00 Mb ( 388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 182, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99826, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.7 secs total energy = -269.41012677 Ry Harris-Foulkes estimate = -269.43704634 Ry estimated scf accuracy < 0.05450739 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -269.39581648 Ry Harris-Foulkes estimate = -269.44297460 Ry estimated scf accuracy < 0.10538067 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.2 secs total energy = -269.41884895 Ry Harris-Foulkes estimate = -269.42848690 Ry estimated scf accuracy < 0.03198296 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.2 secs total energy = -269.42384044 Ry Harris-Foulkes estimate = -269.42392766 Ry estimated scf accuracy < 0.00034526 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.8 total cpu time spent up to now is 31.4 secs total energy = -269.42392336 Ry Harris-Foulkes estimate = -269.42392452 Ry estimated scf accuracy < 0.00000484 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.5 total cpu time spent up to now is 35.8 secs total energy = -269.42392468 Ry Harris-Foulkes estimate = -269.42392466 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.8 total cpu time spent up to now is 40.4 secs total energy = -269.42392474 Ry Harris-Foulkes estimate = -269.42392474 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-11, avg # of iterations = 2.5 total cpu time spent up to now is 44.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -67.8438 -67.8438 -34.7857 -34.7857 -34.4978 -34.4978 -34.4978 -34.4978 -2.9150 -2.9150 4.3019 4.3019 4.3019 4.3019 4.3294 4.3294 5.0266 5.0266 5.0266 5.0266 8.8111 8.8111 9.2582 9.2582 9.3788 9.3788 9.3788 9.3788 11.2878 11.2878 11.3654 11.3654 11.3654 11.3654 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 0.8950 0.8950 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 0.1750 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4980 -34.4980 -34.4979 -34.4979 -2.7179 -2.7179 4.1035 4.1035 4.3157 4.3423 4.3615 4.3615 5.0034 5.0034 5.0088 5.0446 7.2011 7.2011 8.6149 8.6149 8.9403 8.9562 9.9659 9.9659 11.7103 11.7103 11.8070 11.8166 12.2890 12.2890 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 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4982 -34.4982 -34.4979 -34.4979 -2.1782 -2.1782 3.3580 3.3580 4.3606 4.3989 4.4534 4.4534 4.9595 4.9595 5.0234 5.0758 5.6557 5.6557 8.0121 8.0121 8.3105 8.3305 9.8005 9.8005 11.6954 11.6954 11.7531 11.7612 13.3475 13.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3004 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.5589 -1.5589 2.3505 2.3505 4.3968 4.4147 4.5166 4.5166 4.8885 4.8885 5.0865 5.1120 5.1455 5.1455 7.6274 7.6274 7.9261 7.9360 9.6822 9.6822 11.3582 11.3582 11.3823 11.3852 12.9736 12.9736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7858 -34.7858 -34.4980 -34.4980 -34.4979 -34.4979 -2.7179 -2.7179 4.1035 4.1035 4.3157 4.3423 4.3615 4.3615 5.0034 5.0034 5.0088 5.0446 7.2011 7.2011 8.6149 8.6149 8.9403 8.9562 9.9659 9.9659 11.7103 11.7103 11.8070 11.8166 12.2890 12.2890 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 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2998 PWs) bands (ev): -67.8438 -67.8438 -34.7858 -34.7858 -34.4979 -34.4979 -34.4979 -34.4979 -2.6522 -2.6522 4.0796 4.0796 4.3339 4.3339 4.3638 4.3638 4.9747 4.9747 5.0421 5.0421 7.4551 7.4551 7.9997 7.9997 8.2167 8.2167 10.3332 10.3332 11.1312 11.1312 12.6843 12.6843 12.8052 12.8052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3000 PWs) bands (ev): -67.8438 -67.8438 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.2243 -2.2242 3.6167 3.6284 4.3580 4.4008 4.4161 4.4457 4.9288 4.9304 5.0403 5.0708 6.0646 6.0681 7.3811 7.4275 7.5937 7.6232 10.1918 10.2443 11.3438 11.4956 12.2702 12.3316 13.1096 13.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3017 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.6019 -1.6011 2.7411 2.7632 4.3569 4.3832 4.4866 4.5132 4.8888 4.9089 5.0620 5.0893 5.1899 5.2070 6.8612 6.8911 7.2180 7.2346 10.0764 10.0990 11.5682 11.6233 12.4649 12.4650 13.3219 13.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3372 -1.3356 2.3503 2.3770 4.3167 4.3243 4.5038 4.5381 4.8141 4.8602 5.0592 5.0898 5.1089 5.1442 6.4898 6.5109 7.4024 7.4084 10.1819 10.1886 11.4777 11.5010 11.9734 11.9742 14.3377 14.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.8124 -1.8118 3.0497 3.0799 4.2976 4.3321 4.4716 4.5146 4.9127 4.9205 5.0558 5.0883 5.3754 5.4057 6.4914 6.5264 8.0154 8.0292 10.5274 10.5433 11.6563 11.6622 11.8024 11.8062 13.7303 13.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4980 -34.4979 -34.4979 -2.4045 -2.4045 3.7892 3.8084 4.3162 4.3526 4.4001 4.4285 4.9525 4.9737 5.0205 5.0637 6.4259 6.4494 7.0887 7.1448 8.7411 8.7544 10.6616 10.7073 11.6101 11.6207 11.9035 12.0495 12.4856 12.6352 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 0.9993 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3019 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4982 -34.4982 -34.4979 -34.4979 -2.1782 -2.1782 3.3580 3.3580 4.3606 4.3989 4.4534 4.4534 4.9595 4.9595 5.0234 5.0758 5.6557 5.6557 8.0121 8.0121 8.3105 8.3305 9.8005 9.8005 11.6954 11.6954 11.7531 11.7612 13.3475 13.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3000 PWs) bands (ev): -67.8438 -67.8438 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.2243 -2.2242 3.6167 3.6284 4.3580 4.4008 4.4161 4.4457 4.9288 4.9304 5.0403 5.0708 6.0646 6.0681 7.3811 7.4275 7.5937 7.6232 10.1918 10.2443 11.3438 11.4956 12.2702 12.3316 13.1096 13.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3030 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4982 -34.4982 -34.4981 -34.4981 -1.9310 -1.9310 3.4565 3.4565 4.4512 4.4512 4.5051 4.5051 4.8433 4.8433 5.0749 5.0749 6.0672 6.0672 6.6923 6.6923 6.8652 6.8652 9.0628 9.0628 10.4258 10.4258 14.4153 14.4153 14.7896 14.7896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3018 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.4153 -1.4143 2.9896 3.0188 4.3953 4.4290 4.5610 4.5990 4.8206 4.8310 5.0585 5.0772 5.2717 5.2837 6.0321 6.0467 6.4231 6.4349 9.1555 9.1892 10.7520 10.8225 14.1821 14.2059 14.5058 14.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3032 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.0600 -1.0566 2.7280 2.8117 3.8984 3.9651 4.5753 4.6281 4.6954 4.7667 4.9734 5.0472 5.1181 5.1332 5.5948 5.6036 6.5840 6.5957 9.4238 9.4511 12.5584 12.6889 13.6250 13.6310 13.8907 13.9008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3026 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4980 -1.2950 -1.2926 2.8936 2.9920 3.8499 3.9482 4.5346 4.6085 4.7861 4.8373 4.9934 5.0389 5.1980 5.3786 5.4328 5.5414 7.2210 7.2369 9.9360 9.9565 12.7626 12.8106 13.1549 13.2301 14.0238 14.0362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.8124 -1.8118 3.0497 3.0799 4.2976 4.3321 4.4716 4.5146 4.9127 4.9205 5.0558 5.0883 5.3754 5.4057 6.4914 6.5264 8.0154 8.0292 10.5274 10.5433 11.6563 11.6622 11.8024 11.8062 13.7303 13.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3004 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4983 -34.4983 -34.4979 -34.4979 -1.5589 -1.5589 2.3505 2.3505 4.3968 4.4147 4.5166 4.5166 4.8885 4.8885 5.0865 5.1120 5.1455 5.1455 7.6274 7.6274 7.9261 7.9360 9.6822 9.6822 11.3582 11.3582 11.3823 11.3852 12.9736 12.9736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3017 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.6019 -1.6011 2.7411 2.7632 4.3569 4.3832 4.4866 4.5132 4.8888 4.9089 5.0620 5.0893 5.1899 5.2070 6.8612 6.8911 7.2180 7.2346 10.0764 10.0990 11.5682 11.6233 12.4649 12.4650 13.3219 13.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3018 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.4153 -1.4143 2.9896 3.0188 4.3953 4.4290 4.5610 4.5990 4.8206 4.8310 5.0585 5.0772 5.2717 5.2837 6.0321 6.0467 6.4231 6.4349 9.1555 9.1892 10.7520 10.8225 14.1821 14.2059 14.5058 14.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3018 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.0911 -1.0911 2.7038 2.7038 4.5458 4.5458 4.6477 4.6477 4.8192 4.8192 5.1099 5.1099 5.2267 5.2267 5.8097 5.8097 5.9972 5.9972 8.4399 8.4399 9.7925 9.7925 16.2994 16.2994 16.6890 16.6890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3022 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -0.9164 -0.9135 2.6502 2.6947 4.3032 4.3060 4.6059 4.6315 4.7055 4.8455 4.9826 4.9885 5.1237 5.1302 5.4949 5.5446 5.9820 5.9947 8.8372 8.8660 10.4722 10.5316 15.4342 15.4653 16.0226 16.1187 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 0.5553 0.1308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3032 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.0600 -1.0566 2.7280 2.8117 3.8984 3.9651 4.5753 4.6281 4.6954 4.7667 4.9734 5.0472 5.1181 5.1332 5.5948 5.6036 6.5840 6.5957 9.4238 9.4511 12.5584 12.6889 13.6250 13.6310 13.8907 13.9008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3372 -1.3356 2.3503 2.3770 4.3167 4.3243 4.5038 4.5381 4.8141 4.8602 5.0592 5.0898 5.1089 5.1442 6.4898 6.5109 7.4024 7.4084 10.1819 10.1886 11.4777 11.5010 11.9734 11.9742 14.3377 14.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3000 PWs) bands (ev): -67.8438 -67.8438 -34.7859 -34.7859 -34.4981 -34.4981 -34.4979 -34.4979 -2.2243 -2.2242 3.6167 3.6284 4.3580 4.4008 4.4161 4.4457 4.9288 4.9304 5.0403 5.0708 6.0646 6.0681 7.3811 7.4275 7.5937 7.6232 10.1918 10.2443 11.3438 11.4956 12.2702 12.3316 13.1096 13.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3014 PWs) bands (ev): -67.8439 -67.8439 -34.7859 -34.7859 -34.4981 -34.4980 -34.4979 -34.4979 -2.4045 -2.4045 3.7892 3.8084 4.3162 4.3526 4.4001 4.4285 4.9525 4.9737 5.0205 5.0637 6.4259 6.4494 7.0887 7.1448 8.7411 8.7544 10.6616 10.7073 11.6101 11.6207 11.9035 12.0495 12.4856 12.6352 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 0.9993 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3019 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -1.7421 -1.7415 3.2203 3.2582 4.2936 4.3293 4.4912 4.5440 4.8752 4.8990 5.0569 5.0808 5.5398 5.6016 6.0022 6.0992 7.1641 7.2499 10.4064 10.4560 11.4630 11.5925 11.9657 11.9771 14.1431 14.3102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3027 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.2219 -1.2193 2.7365 2.7992 4.0844 4.1221 4.5427 4.5909 4.7571 4.8260 4.9841 5.0549 5.1191 5.1955 5.7273 5.7677 6.6111 6.6771 10.7652 10.8117 11.2560 11.3011 12.9405 13.0726 14.3443 14.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3017 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.6019 -1.6011 2.7411 2.7632 4.3569 4.3832 4.4866 4.5132 4.8888 4.9089 5.0620 5.0893 5.1899 5.2070 6.8612 6.8911 7.2180 7.2346 10.0764 10.0990 11.5682 11.6233 12.4649 12.4650 13.3219 13.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3037 PWs) bands (ev): -67.8439 -67.8439 -34.7860 -34.7860 -34.4983 -34.4983 -34.4980 -34.4980 -1.8124 -1.8118 3.0497 3.0799 4.2976 4.3321 4.4716 4.5146 4.9127 4.9205 5.0558 5.0883 5.3754 5.4057 6.4914 6.5264 8.0154 8.0292 10.5274 10.5433 11.6563 11.6622 11.8024 11.8062 13.7303 13.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3019 PWs) bands (ev): -67.8438 -67.8438 -34.7860 -34.7860 -34.4982 -34.4982 -34.4980 -34.4980 -1.7421 -1.7415 3.2203 3.2582 4.2936 4.3293 4.4912 4.5440 4.8752 4.8990 5.0569 5.0808 5.5398 5.6016 6.0022 6.0992 7.1641 7.2499 10.4064 10.4560 11.4630 11.5925 11.9657 11.9771 14.1431 14.3102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3018 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4983 -34.4983 -34.4981 -34.4981 -1.4153 -1.4143 2.9896 3.0188 4.3953 4.4290 4.5610 4.5990 4.8206 4.8310 5.0585 5.0772 5.2717 5.2837 6.0321 6.0467 6.4231 6.4349 9.1555 9.1892 10.7520 10.8225 14.1821 14.2059 14.5058 14.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3047 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0277 -1.0246 2.8182 2.8784 4.2479 4.2746 4.5003 4.6228 4.6803 4.7804 4.9271 5.0221 5.1260 5.1838 5.4450 5.4844 5.9515 5.9997 9.7625 9.7891 10.9756 11.0489 13.4882 13.5287 15.6979 15.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3028 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4983 -34.4982 -34.4982 -0.9336 -0.9290 2.9405 3.1034 3.6501 3.7917 4.4791 4.5306 4.6830 4.7794 4.9512 5.0291 5.0881 5.1971 5.2831 5.3404 6.0390 6.0670 10.4752 10.5146 12.4205 12.4855 12.8292 12.8978 13.7409 13.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3027 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.2219 -1.2193 2.7365 2.7992 4.0844 4.1221 4.5427 4.5909 4.7571 4.8260 4.9841 5.0549 5.1191 5.1955 5.7273 5.7677 6.6111 6.6771 10.7652 10.8117 11.2560 11.3011 12.9405 13.0726 14.3443 14.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3028 PWs) bands (ev): -67.8439 -67.8439 -34.7861 -34.7861 -34.4984 -34.4984 -34.4980 -34.4980 -1.3372 -1.3356 2.3503 2.3770 4.3167 4.3243 4.5038 4.5381 4.8141 4.8602 5.0592 5.0898 5.1089 5.1442 6.4898 6.5109 7.4024 7.4084 10.1819 10.1886 11.4777 11.5010 11.9734 11.9742 14.3377 14.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3027 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.2219 -1.2193 2.7365 2.7992 4.0844 4.1221 4.5427 4.5909 4.7571 4.8260 4.9841 5.0549 5.1191 5.1955 5.7273 5.7677 6.6111 6.6771 10.7652 10.8117 11.2560 11.3011 12.9405 13.0726 14.3443 14.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3047 PWs) bands (ev): -67.8439 -67.8439 -34.7862 -34.7862 -34.4984 -34.4984 -34.4982 -34.4982 -1.0277 -1.0246 2.8182 2.8784 4.2479 4.2746 4.5003 4.6228 4.6803 4.7804 4.9271 5.0221 5.1260 5.1838 5.4450 5.4844 5.9515 5.9997 9.7625 9.7891 10.9756 11.0489 13.4882 13.5287 15.6979 15.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3022 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -0.9164 -0.9135 2.6502 2.6947 4.3032 4.3060 4.6059 4.6315 4.7055 4.8455 4.9826 4.9885 5.1237 5.1302 5.4949 5.5446 5.9820 5.9947 8.8372 8.8660 10.4722 10.5316 15.4342 15.4653 16.0226 16.1187 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 0.5553 0.1308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3032 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4984 -34.4981 -34.4981 -1.0600 -1.0566 2.7280 2.8117 3.8984 3.9651 4.5753 4.6281 4.6954 4.7667 4.9734 5.0472 5.1181 5.1332 5.5948 5.6036 6.5840 6.5957 9.4238 9.4511 12.5584 12.6889 13.6250 13.6310 13.8907 13.9008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3027 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4981 -1.2219 -1.2193 2.7365 2.7992 4.0844 4.1221 4.5427 4.5909 4.7571 4.8260 4.9841 5.0549 5.1191 5.1955 5.7273 5.7677 6.6111 6.6771 10.7652 10.8117 11.2560 11.3011 12.9405 13.0726 14.3443 14.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3026 PWs) bands (ev): -67.8438 -67.8438 -34.7861 -34.7861 -34.4984 -34.4983 -34.4981 -34.4980 -1.2950 -1.2926 2.8936 2.9920 3.8499 3.9482 4.5346 4.6085 4.7861 4.8373 4.9934 5.0389 5.1980 5.3786 5.4328 5.5414 7.2210 7.2369 9.9360 9.9565 12.7626 12.8106 13.1549 13.2301 14.0238 14.0362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3028 PWs) bands (ev): -67.8438 -67.8438 -34.7862 -34.7861 -34.4984 -34.4983 -34.4982 -34.4982 -0.9336 -0.9290 2.9405 3.1034 3.6501 3.7917 4.4791 4.5306 4.6830 4.7794 4.9512 5.0291 5.0881 5.1971 5.2831 5.3404 6.0390 6.0670 10.4752 10.5146 12.4205 12.4855 12.8292 12.8978 13.7409 13.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8402 ev ! total energy = -269.42392474 Ry Harris-Foulkes estimate = -269.42392474 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -165.17374147 Ry hartree contribution = 99.20417738 Ry xc contribution = -74.55207980 Ry ewald contribution = -128.90224045 Ry smearing contrib. (-TS) = -0.00004040 Ry convergence has been achieved in 8 iterations Writing output data file MgCuSb.save init_run : 3.42s CPU 1.84s WALL ( 1 calls) electrons : 78.06s CPU 40.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 1.31s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 63.78s CPU 33.05s WALL ( 9 calls) sum_band : 12.76s CPU 6.61s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 1.53s CPU 0.85s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.10s WALL ( 836 calls) cegterg : 62.20s CPU 32.20s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.82s CPU 1.42s WALL ( 396 calls) addusdens : 0.76s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 45.80s CPU 23.89s WALL ( 1516 calls) s_psi : 1.40s CPU 0.71s WALL ( 1516 calls) g_psi : 0.06s CPU 0.02s WALL ( 1076 calls) cdiaghg : 14.02s CPU 7.00s WALL ( 1428 calls) cegterg:over : 1.06s CPU 0.58s WALL ( 1076 calls) cegterg:upda : 0.79s CPU 0.47s WALL ( 1076 calls) cegterg:last : 0.39s CPU 0.19s WALL ( 396 calls) cdiaghg:chol : 0.78s CPU 0.38s WALL ( 1428 calls) cdiaghg:inve : 0.20s CPU 0.09s WALL ( 1428 calls) cdiaghg:para : 0.99s CPU 0.44s WALL ( 2856 calls) Called by h_psi: h_psi:vloc : 42.63s CPU 22.23s WALL ( 1516 calls) h_psi:vnl : 3.11s CPU 1.63s WALL ( 1516 calls) add_vuspsi : 1.99s CPU 0.98s WALL ( 1516 calls) General routines calbec : 1.49s CPU 0.87s WALL ( 1912 calls) fft : 0.22s CPU 0.12s WALL ( 273 calls) ffts : 0.04s CPU 0.02s WALL ( 72 calls) fftw : 48.21s CPU 25.14s WALL ( 166956 calls) interpolate : 0.08s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 16.25s CPU 8.67s WALL ( 167301 calls) PWSCF : 1m24.98s CPU 0m47.22s WALL This run was terminated on: 2:47:56 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=