Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 1:32:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 29 8 1052 642 98 Max 41 30 9 1057 656 101 Sum 2587 1891 547 67509 41523 6323 bravais-lattice index = 14 lattice parameter (alat) = 11.9242 a.u. unit-cell volume = 922.4004 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 11.924171 celldm(2)= 1.000000 celldm(3)= 0.628209 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.628209 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.591826 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Cu read from file: /home/autes/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 PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2274038), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4548076), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6822113), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2274038), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4548076), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.6822113), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2274038), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4548076), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.6822113), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2274038), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4548076), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.6822113), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2274038), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4548076), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.6822113), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 67509 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 41523 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 166, 106) NL pseudopotentials 0.39 Mb ( 83, 306) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1054) G-vector shells 0.00 Mb ( 496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 166, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.99 Mb ( 306, 2, 106) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 87.99254, renormalised to 88.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 71.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 22.7 secs total energy = -888.87059300 Ry Harris-Foulkes estimate = -889.78956690 Ry estimated scf accuracy < 1.13529042 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.5 total cpu time spent up to now is 40.9 secs total energy = -888.78376882 Ry Harris-Foulkes estimate = -891.09200078 Ry estimated scf accuracy < 6.79331529 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.5 total cpu time spent up to now is 54.6 secs total energy = -889.56799278 Ry Harris-Foulkes estimate = -889.63511851 Ry estimated scf accuracy < 0.13424994 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.4 total cpu time spent up to now is 71.4 secs total energy = -889.58745968 Ry Harris-Foulkes estimate = -889.64371615 Ry estimated scf accuracy < 0.19915772 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 81.8 secs total energy = -889.61067796 Ry Harris-Foulkes estimate = -889.61404047 Ry estimated scf accuracy < 0.00833913 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 4.8 total cpu time spent up to now is 99.8 secs total energy = -889.61259425 Ry Harris-Foulkes estimate = -889.61330574 Ry estimated scf accuracy < 0.00284516 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 1.9 total cpu time spent up to now is 107.9 secs total energy = -889.61290929 Ry Harris-Foulkes estimate = -889.61291838 Ry estimated scf accuracy < 0.00002915 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 3.8 total cpu time spent up to now is 128.7 secs total energy = -889.61293383 Ry Harris-Foulkes estimate = -889.61293718 Ry estimated scf accuracy < 0.00001668 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 135.9 secs total energy = -889.61293436 Ry Harris-Foulkes estimate = -889.61293482 Ry estimated scf accuracy < 0.00000203 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 147.8 secs total energy = -889.61293452 Ry Harris-Foulkes estimate = -889.61293466 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.2 secs total energy = -889.61293459 Ry Harris-Foulkes estimate = -889.61293459 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 174.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5207 PWs) bands (ev): -48.0714 -48.0714 -48.0522 -48.0522 -48.0522 -48.0522 -22.4147 -22.4147 -22.4107 -22.4107 -22.3412 -22.3412 -14.8474 -14.8474 -14.7814 -14.7814 -14.7138 -14.7138 -14.6367 -14.6367 -14.6302 -14.6302 -14.4835 -14.4835 3.1513 3.1513 6.2326 6.2326 7.8832 7.8832 8.2403 8.2403 8.2929 8.2929 9.2683 9.2683 9.3940 9.3940 9.5428 9.5428 9.7592 9.7592 9.8279 9.8279 9.8324 9.8324 9.8546 9.8546 9.8629 9.8629 9.9198 9.9198 10.2507 10.2507 10.3649 10.3649 10.4328 10.4328 10.5441 10.5441 10.5769 10.5769 10.8726 10.8726 10.9678 10.9678 11.0929 11.0929 11.1388 11.1388 11.1691 11.1691 11.3445 11.3445 11.4226 11.4226 11.5509 11.5509 12.0244 12.0244 12.3651 12.3651 13.0161 13.0161 14.1022 14.1022 14.2178 14.2178 14.2973 14.2973 14.3720 14.3720 15.3934 15.3934 15.4487 15.4487 16.0581 16.0581 16.4054 16.4054 16.7358 16.7358 16.9255 16.9255 16.9923 16.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2274 ( 5207 PWs) bands (ev): -48.0713 -48.0713 -48.0520 -48.0520 -48.0520 -48.0520 -22.4157 -22.4157 -22.4120 -22.4117 -22.3429 -22.3429 -14.8483 -14.8483 -14.7818 -14.7818 -14.7218 -14.7205 -14.6452 -14.6452 -14.6348 -14.6348 -14.4832 -14.4830 3.3796 3.3796 6.0965 6.0965 8.0153 8.0153 8.3791 8.4373 8.4687 8.4687 9.1970 9.1970 9.3349 9.4430 9.4644 9.4644 9.7769 9.8004 9.8004 9.8137 9.8817 9.8817 9.8985 9.9211 9.9211 10.0089 10.0101 10.0101 10.1922 10.2322 10.2801 10.2801 10.4185 10.4185 10.5170 10.5170 10.5488 10.5674 10.7333 10.7333 10.7508 10.7656 11.0083 11.0083 11.1294 11.1555 11.2485 11.2485 11.5098 11.5098 11.5153 11.5171 11.5171 11.5793 11.6252 11.6252 11.9993 11.9993 13.7439 13.7941 13.7941 13.8366 13.9005 13.9005 14.4752 14.6620 14.7118 14.7118 14.8974 14.8974 15.5193 15.5193 15.5353 15.5776 16.3171 16.3171 16.4588 16.5577 16.7859 16.7859 17.6964 17.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9955 0.9955 0.9065 0.0810 0.0810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4548 ( 5200 PWs) bands (ev): -48.0709 -48.0709 -48.0517 -48.0517 -48.0517 -48.0517 -22.4181 -22.4181 -22.4145 -22.4141 -22.3465 -22.3465 -14.8509 -14.8509 -14.7841 -14.7841 -14.7383 -14.7366 -14.6626 -14.6626 -14.6448 -14.6448 -14.4820 -14.4818 4.0110 4.0110 5.8222 5.8222 8.1698 8.1698 8.6764 8.7384 8.7637 8.7637 8.8576 8.8576 9.4165 9.4631 9.4631 9.4699 9.7420 9.7553 9.8218 9.8218 9.8785 9.8785 9.9537 10.0291 10.0291 10.0738 10.1312 10.1312 10.2592 10.3092 10.3092 10.3353 10.3713 10.3713 10.4214 10.4214 10.4999 10.5060 10.6018 10.6018 10.6994 10.6994 10.7072 10.7183 11.0627 11.0627 11.1703 11.1953 11.2531 11.2531 11.4964 11.4964 11.8618 11.9406 11.9406 11.9483 11.9955 11.9955 13.3180 13.3439 13.3439 13.4073 13.5115 13.5115 14.6932 14.7924 14.7924 14.9135 15.0792 15.0792 15.5258 15.5258 15.5606 15.6590 15.9604 15.9604 15.9933 16.1224 17.6220 17.6220 17.7714 17.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6822 ( 5152 PWs) bands (ev): -48.0705 -48.0705 -48.0514 -48.0514 -48.0514 -48.0514 -22.4199 -22.4199 -22.4163 -22.4161 -22.3488 -22.3488 -14.8538 -14.8538 -14.7875 -14.7875 -14.7508 -14.7501 -14.6743 -14.6743 -14.6518 -14.6518 -14.4806 -14.4806 4.7876 4.7876 5.6262 5.6262 7.4157 7.4157 8.7900 8.7988 8.7988 8.7997 9.0775 9.0775 9.4992 9.5447 9.5824 9.5824 9.7477 9.7860 9.8377 9.8377 9.8938 9.8938 10.0211 10.0211 10.0555 10.0858 10.2505 10.2505 10.3112 10.3112 10.3997 10.4150 10.4283 10.4283 10.5241 10.5277 10.5277 10.5324 10.5670 10.5670 10.7308 10.7308 10.7314 10.7468 10.8920 10.8920 11.2646 11.2646 11.2901 11.2954 11.4749 11.4749 11.9568 11.9568 12.2464 12.2464 12.2788 12.3258 12.3728 12.3728 12.9651 13.0392 13.2026 13.2026 14.6451 14.7723 15.0317 15.0317 15.0950 15.0950 15.2823 15.2895 15.7206 15.7206 16.1226 16.1226 16.1851 16.2231 16.8114 16.8248 16.8248 16.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5177 PWs) bands (ev): -48.0698 -48.0698 -48.0538 -48.0538 -48.0522 -48.0522 -22.4129 -22.4127 -22.4061 -22.4060 -22.3472 -22.3472 -14.8377 -14.8336 -14.7701 -14.7622 -14.7079 -14.7069 -14.6606 -14.6565 -14.6262 -14.6164 -14.5074 -14.5045 3.3512 3.3516 5.7999 5.8063 7.5845 7.6298 8.0355 8.0634 8.5259 8.5400 9.3334 9.3350 9.4712 9.5406 9.5655 9.5997 9.7110 9.7113 9.7666 9.7701 9.7846 9.8087 9.8498 9.8526 9.9605 9.9711 10.0149 10.0265 10.3502 10.3742 10.4677 10.4795 10.5007 10.5403 10.5858 10.5961 10.6924 10.7106 10.8032 10.8331 10.8863 10.9571 11.0439 11.0707 11.0870 11.1078 11.1543 11.1685 11.3149 11.3176 11.6923 11.7495 11.9785 12.0198 12.0502 12.0504 12.3846 12.3876 12.8153 12.8172 13.8073 13.8713 13.9365 13.9955 14.0572 14.0921 14.5748 14.5873 14.8525 14.8719 15.2536 15.3008 16.3263 16.3440 16.3503 16.4254 16.7075 16.7139 17.2710 17.3141 17.3559 17.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.4297 0.0062 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2274 ( 5180 PWs) bands (ev): -48.0696 -48.0696 -48.0536 -48.0536 -48.0520 -48.0520 -22.4139 -22.4138 -22.4073 -22.4071 -22.3488 -22.3488 -14.8389 -14.8349 -14.7705 -14.7628 -14.7154 -14.7140 -14.6681 -14.6635 -14.6319 -14.6217 -14.5070 -14.5042 3.5694 3.5706 5.7665 5.7712 7.7094 7.7461 8.1865 8.2309 8.5919 8.6226 9.2729 9.2771 9.4510 9.5047 9.5209 9.5547 9.7459 9.7671 9.7915 9.8105 9.8344 9.8657 9.8679 9.9069 9.9890 9.9973 10.0859 10.1129 10.3051 10.3508 10.3753 10.4152 10.4618 10.5095 10.5339 10.5669 10.6653 10.7048 10.7156 10.7540 10.7829 10.8381 11.0021 11.0068 11.0757 11.1360 11.1648 11.1910 11.3438 11.3702 11.5735 11.5843 11.7657 11.8257 11.9805 11.9906 12.0596 12.1164 13.2703 13.2815 13.7259 13.7701 13.8882 13.9115 14.0542 14.0928 14.3508 14.4272 15.2577 15.2716 15.4051 15.5087 15.7646 15.7959 16.1951 16.2528 16.6592 16.6834 16.9164 16.9554 17.9490 17.9764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.1787 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4548 ( 5172 PWs) bands (ev): -48.0692 -48.0692 -48.0533 -48.0533 -48.0517 -48.0517 -22.4164 -22.4162 -22.4099 -22.4096 -22.3522 -22.3522 -14.8421 -14.8384 -14.7728 -14.7660 -14.7318 -14.7303 -14.6837 -14.6779 -14.6431 -14.6324 -14.5058 -14.5032 4.1672 4.1691 5.6614 5.6637 7.9764 7.9917 8.5606 8.6019 8.6432 8.6678 8.9615 8.9783 9.4282 9.4833 9.4898 9.5382 9.7429 9.7621 9.7923 9.7995 9.8546 9.8657 10.0068 10.0494 10.0944 10.1498 10.1686 10.2152 10.2470 10.2743 10.3430 10.3885 10.4240 10.4431 10.4723 10.5046 10.5756 10.5824 10.6406 10.6513 10.7408 10.7679 10.8474 10.8818 11.0322 11.0702 11.1181 11.1335 11.2184 11.2347 11.4573 11.4632 11.7779 11.7815 12.0384 12.1032 12.1996 12.2411 13.0996 13.1372 13.1690 13.2008 13.4274 13.4581 14.4487 14.4595 14.6213 14.7208 15.1341 15.2808 15.3922 15.4132 15.6852 15.7418 16.1149 16.1300 16.2332 16.3319 17.2378 17.2556 17.8475 17.8740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.6822 ( 5166 PWs) bands (ev): -48.0689 -48.0689 -48.0530 -48.0530 -48.0514 -48.0514 -22.4184 -22.4184 -22.4120 -22.4118 -22.3548 -22.3548 -14.8456 -14.8420 -14.7766 -14.7707 -14.7446 -14.7439 -14.6945 -14.6874 -14.6510 -14.6397 -14.5046 -14.5022 4.8787 4.8802 5.5584 5.5591 7.6182 7.6222 8.4377 8.4599 8.8691 8.8813 9.0647 9.0811 9.4372 9.4684 9.5647 9.5758 9.6853 9.7021 9.7650 9.8134 9.8987 9.9347 10.0559 10.0672 10.1537 10.1872 10.2522 10.2858 10.3257 10.3397 10.3854 10.4220 10.4516 10.4994 10.5270 10.5382 10.5666 10.5807 10.6471 10.6740 10.7496 10.8002 10.8616 10.8856 10.9083 10.9683 11.1000 11.1185 11.2349 11.2441 11.5690 11.5760 11.6973 11.7281 12.1002 12.1087 12.3697 12.4159 12.5059 12.5482 12.7522 12.7890 12.9828 13.0334 14.6568 14.7172 14.8987 14.9604 15.0105 15.0723 15.2403 15.2755 15.8626 15.8806 16.3024 16.3083 16.5331 16.5835 16.7395 16.7823 16.9326 16.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5198 PWs) bands (ev): -48.0660 -48.0660 -48.0576 -48.0576 -48.0522 -48.0522 -22.4122 -22.4121 -22.3926 -22.3925 -22.3615 -22.3614 -14.8185 -14.8098 -14.7467 -14.7251 -14.6967 -14.6946 -14.6801 -14.6736 -14.6413 -14.6120 -14.5568 -14.5448 3.8710 3.8733 4.9885 4.9960 7.2219 7.2496 7.7888 7.8031 9.0476 9.0484 9.3747 9.4088 9.5363 9.5392 9.6579 9.6746 9.6759 9.6830 9.7199 9.7237 9.7799 9.8065 9.9834 10.0008 10.0500 10.0545 10.2594 10.2898 10.4040 10.4405 10.4664 10.5048 10.5683 10.5900 10.5910 10.6113 10.6653 10.6867 10.7304 10.7777 10.8427 10.8859 10.8974 10.9132 11.0518 11.0555 11.1235 11.1435 11.6364 11.6587 12.0932 12.0960 12.1494 12.1902 12.4081 12.5028 12.5516 12.5532 12.9051 13.0033 13.2189 13.2338 13.5392 13.5557 13.8389 13.8776 14.1222 14.1278 15.0561 15.0598 15.2677 15.2885 16.1187 16.1356 16.5305 16.5376 16.7926 16.8422 17.0314 17.0418 17.5346 17.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8906 0.3219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2274 ( 5180 PWs) bands (ev): -48.0659 -48.0659 -48.0574 -48.0574 -48.0521 -48.0521 -22.4133 -22.4131 -22.3938 -22.3935 -22.3628 -22.3627 -14.8196 -14.8109 -14.7490 -14.7296 -14.7035 -14.7026 -14.6859 -14.6761 -14.6467 -14.6155 -14.5569 -14.5453 4.0576 4.0637 5.0814 5.0896 7.3080 7.3365 7.9322 7.9657 9.0563 9.0661 9.3459 9.3673 9.5132 9.5311 9.6240 9.6386 9.7600 9.7693 9.7994 9.8197 9.8671 9.8885 9.9051 9.9187 10.0566 10.0790 10.1226 10.1555 10.2816 10.3337 10.4716 10.4862 10.5146 10.5718 10.6135 10.6416 10.6830 10.6995 10.7229 10.7741 10.8191 10.8768 10.9423 10.9726 10.9988 11.0265 11.0902 11.1069 11.5423 11.5514 11.7757 11.7926 11.8830 11.8863 12.2829 12.3330 12.5557 12.6125 12.9726 12.9910 13.2944 13.3221 13.6831 13.7127 13.7500 13.7968 13.9657 14.0235 15.1481 15.2708 15.4804 15.6172 15.8169 15.9099 16.4123 16.4604 17.0019 17.0556 17.3571 17.4427 17.7912 17.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9945 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4548 ( 5185 PWs) bands (ev): -48.0655 -48.0655 -48.0570 -48.0570 -48.0517 -48.0517 -22.4158 -22.4156 -22.3967 -22.3963 -22.3661 -22.3659 -14.8229 -14.8146 -14.7561 -14.7422 -14.7211 -14.7205 -14.6973 -14.6788 -14.6576 -14.6225 -14.5568 -14.5460 4.5530 4.5624 5.2726 5.2803 7.5387 7.5476 8.3888 8.3989 8.9157 8.9263 9.1963 9.2246 9.4119 9.4416 9.4813 9.4896 9.7051 9.7376 9.8575 9.8593 9.9691 10.0005 10.0238 10.0448 10.0781 10.0912 10.1636 10.1890 10.2214 10.2876 10.4028 10.4462 10.4901 10.5199 10.5358 10.5729 10.5957 10.6184 10.6443 10.7352 10.7815 10.8862 10.9375 10.9745 11.0000 11.0690 11.1334 11.1582 11.2283 11.2534 11.5358 11.5458 11.6255 11.6714 12.2088 12.2538 12.3374 12.3487 12.7219 12.8039 12.9733 13.0305 13.2220 13.2874 14.2327 14.2460 14.4646 14.5181 14.9862 15.1094 15.5761 15.6180 15.9385 16.0827 16.3399 16.3669 16.6029 16.7387 16.9914 17.0682 17.8379 17.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.6822 ( 5184 PWs) bands (ev): -48.0652 -48.0652 -48.0567 -48.0567 -48.0515 -48.0515 -22.4178 -22.4177 -22.3988 -22.3986 -22.3686 -22.3686 -14.8265 -14.8187 -14.7637 -14.7538 -14.7361 -14.7353 -14.7043 -14.6795 -14.6646 -14.6270 -14.5561 -14.5461 5.0883 5.0940 5.3983 5.4013 7.8861 7.8974 8.2374 8.2451 8.8593 8.8805 9.0792 9.1529 9.1958 9.2732 9.4496 9.4593 9.6828 9.7260 9.9281 9.9442 10.0283 10.0559 10.1112 10.1265 10.1757 10.1995 10.2155 10.2664 10.2796 10.3372 10.3615 10.3975 10.4698 10.4823 10.5246 10.5601 10.5638 10.5864 10.6347 10.7112 10.7527 10.7607 10.8065 10.8331 10.9876 11.0218 11.1309 11.1875 11.2934 11.3356 11.5005 11.5624 11.7406 11.7552 11.9715 12.0089 12.1176 12.1771 12.4649 12.5211 12.6307 12.6589 12.7303 12.7538 14.6554 14.7353 14.8356 14.9164 15.0988 15.2304 15.4322 15.4556 16.0295 16.0545 16.4879 16.5220 16.6122 16.6491 16.7297 16.9268 17.1864 17.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5189 PWs) bands (ev): -48.0670 -48.0670 -48.0566 -48.0566 -48.0523 -48.0523 -22.4122 -22.4122 -22.3961 -22.3961 -22.3578 -22.3578 -14.8167 -14.8167 -14.7482 -14.7482 -14.6891 -14.6891 -14.6841 -14.6841 -14.6187 -14.6187 -14.5422 -14.5422 3.7226 3.7226 5.2396 5.2396 6.9772 6.9772 8.4506 8.4506 8.5885 8.5885 9.4047 9.4047 9.5226 9.5226 9.6734 9.6734 9.6949 9.6949 9.7245 9.7245 9.7955 9.7955 9.9645 9.9645 10.0451 10.0451 10.1986 10.1986 10.4411 10.4411 10.5023 10.5023 10.5795 10.5795 10.6512 10.6512 10.7030 10.7030 10.7511 10.7511 10.8546 10.8546 10.9538 10.9538 11.0557 11.0557 11.2108 11.2108 11.2480 11.2480 12.0996 12.0996 12.2129 12.2129 12.5115 12.5115 12.5698 12.5698 12.6192 12.6192 13.5062 13.5062 13.6041 13.6041 13.6711 13.6711 14.6984 14.6984 14.7959 14.7959 15.0910 15.0910 16.4945 16.4945 16.5514 16.5514 16.6281 16.6281 17.1437 17.1437 17.7378 17.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2274 ( 5175 PWs) bands (ev): -48.0668 -48.0668 -48.0564 -48.0564 -48.0521 -48.0521 -22.4132 -22.4131 -22.3973 -22.3971 -22.3592 -22.3592 -14.8181 -14.8177 -14.7507 -14.7498 -14.6976 -14.6972 -14.6892 -14.6883 -14.6237 -14.6232 -14.5421 -14.5421 3.9189 3.9222 5.2941 5.2996 7.1292 7.1378 8.5434 8.5626 8.5940 8.6019 9.3785 9.3792 9.4945 9.5096 9.6241 9.6245 9.7325 9.7457 9.8060 9.8065 9.8707 9.8792 9.9677 9.9744 10.0040 10.0257 10.1835 10.1897 10.2710 10.3050 10.4854 10.4992 10.5686 10.5812 10.6179 10.6273 10.7012 10.7037 10.7175 10.7299 10.8429 10.8586 10.9738 10.9825 11.0026 11.0442 11.1629 11.1744 11.2359 11.2659 11.6569 11.6626 11.9277 11.9430 12.2975 12.3233 12.6276 12.6360 12.8552 12.8680 13.3614 13.3616 13.6644 13.6741 13.8983 13.9130 14.2918 14.3364 14.9357 14.9664 15.5140 15.5826 16.0516 16.0875 16.2454 16.3179 16.9931 17.0019 17.1555 17.1662 17.7069 17.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0937 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4548 ( 5169 PWs) bands (ev): -48.0664 -48.0664 -48.0561 -48.0561 -48.0517 -48.0517 -22.4157 -22.4156 -22.4001 -22.3998 -22.3625 -22.3624 -14.8220 -14.8214 -14.7578 -14.7564 -14.7167 -14.7164 -14.6982 -14.6970 -14.6328 -14.6323 -14.5416 -14.5416 4.4461 4.4515 5.3955 5.4017 7.5184 7.5330 8.6617 8.6769 8.7059 8.7083 9.0970 9.0973 9.4499 9.4657 9.5421 9.5427 9.7346 9.7543 9.8747 9.8826 9.9390 9.9583 10.0014 10.0320 10.0737 10.1031 10.1760 10.1762 10.2090 10.2670 10.4169 10.4524 10.4984 10.5376 10.5810 10.5814 10.6222 10.6226 10.6505 10.6646 10.8362 10.8623 10.9535 10.9563 11.0082 11.0289 11.0971 11.1395 11.2461 11.2502 11.3141 11.3413 11.6933 11.7108 12.0533 12.1001 12.6564 12.6669 12.8080 12.8086 12.9088 12.9204 13.2580 13.2604 14.3344 14.3486 14.5260 14.5801 15.1358 15.1655 15.2660 15.2975 16.0715 16.0871 16.2513 16.3388 16.4461 16.5442 17.2046 17.2528 17.7347 17.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.6822 ( 5189 PWs) bands (ev): -48.0661 -48.0661 -48.0558 -48.0558 -48.0515 -48.0515 -22.4178 -22.4178 -22.4023 -22.4022 -22.3652 -22.3652 -14.8259 -14.8256 -14.7652 -14.7646 -14.7322 -14.7321 -14.7032 -14.7026 -14.6386 -14.6384 -14.5410 -14.5410 5.0312 5.0348 5.4485 5.4509 7.8795 7.8838 8.1496 8.1669 8.9619 8.9624 9.0469 9.0477 9.3392 9.3402 9.4727 9.4852 9.7696 9.7885 9.8733 9.8766 9.9110 9.9131 10.0884 10.1048 10.1661 10.1760 10.2364 10.2625 10.3096 10.3283 10.4471 10.4643 10.4780 10.5314 10.5584 10.5613 10.5979 10.6094 10.6374 10.6489 10.7425 10.7714 10.8977 10.9127 10.9831 10.9928 11.0666 11.0725 11.3394 11.3405 11.4451 11.4527 11.6832 11.7013 11.9186 11.9252 12.2450 12.2946 12.5737 12.5825 12.6355 12.6550 12.8027 12.8086 14.7139 14.7532 14.8943 14.9363 15.1184 15.1461 15.2148 15.2798 16.0433 16.0524 16.4185 16.4758 16.6102 16.6278 16.8748 16.8791 17.1328 17.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5183 PWs) bands (ev): -48.0638 -48.0638 -48.0598 -48.0598 -48.0523 -48.0523 -22.4117 -22.4117 -22.3842 -22.3842 -22.3699 -22.3699 -14.7999 -14.7999 -14.7328 -14.7328 -14.7155 -14.7155 -14.6579 -14.6579 -14.6198 -14.6198 -14.5752 -14.5752 4.1995 4.1995 4.6796 4.6796 6.6571 6.6571 8.4378 8.4378 9.0745 9.0745 9.1239 9.1239 9.6300 9.6300 9.6707 9.6707 9.7000 9.7000 9.7483 9.7483 9.7883 9.7883 10.0914 10.0914 10.1598 10.1598 10.3620 10.3620 10.3955 10.3955 10.5036 10.5036 10.5626 10.5626 10.6236 10.6236 10.6862 10.6862 10.7580 10.7580 10.8368 10.8368 10.8773 10.8773 11.0076 11.0076 11.1826 11.1826 11.6088 11.6088 11.7717 11.7717 12.1751 12.1751 12.4085 12.4085 12.7823 12.7823 13.0499 13.0499 13.2990 13.2990 13.4317 13.4317 13.9920 13.9920 14.0769 14.0769 14.7549 14.7549 15.7362 15.7362 15.9929 15.9929 16.5805 16.5805 16.7279 16.7279 16.8889 16.8889 17.3651 17.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2274 ( 5176 PWs) bands (ev): -48.0636 -48.0636 -48.0596 -48.0596 -48.0521 -48.0521 -22.4129 -22.4128 -22.3856 -22.3853 -22.3712 -22.3711 -14.8013 -14.8004 -14.7376 -14.7369 -14.7220 -14.7217 -14.6643 -14.6639 -14.6220 -14.6218 -14.5763 -14.5760 4.3593 4.3687 4.7988 4.8081 6.8179 6.8192 8.4840 8.4955 9.0627 9.0642 9.1411 9.1435 9.6076 9.6257 9.6836 9.6931 9.7066 9.7264 9.8195 9.8262 9.8790 9.8816 10.0548 10.0736 10.0920 10.0942 10.1763 10.1857 10.2461 10.2811 10.5113 10.5334 10.5707 10.5710 10.6632 10.6776 10.7013 10.7133 10.7713 10.7951 10.8134 10.8344 10.8887 10.9150 10.9562 10.9684 11.1446 11.1510 11.5153 11.5203 11.6612 11.6701 11.9276 11.9342 11.9778 11.9851 12.9375 12.9594 13.0228 13.0531 13.2132 13.2456 13.3901 13.4122 14.1173 14.1209 14.1571 14.1656 14.7731 14.8200 15.4562 15.4782 15.9384 15.9666 16.3580 16.4164 17.1897 17.2257 17.3545 17.3715 17.8639 17.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4548 ( 5184 PWs) bands (ev): -48.0632 -48.0632 -48.0593 -48.0593 -48.0518 -48.0518 -22.4155 -22.4154 -22.3886 -22.3882 -22.3744 -22.3742 -14.8045 -14.8032 -14.7491 -14.7480 -14.7375 -14.7371 -14.6773 -14.6765 -14.6253 -14.6252 -14.5779 -14.5774 4.7758 4.7900 5.0830 5.0958 7.2429 7.2457 8.6080 8.6201 8.8885 8.8890 9.1979 9.2195 9.4906 9.4991 9.5287 9.5402 9.7418 9.7663 9.9067 9.9079 9.9691 9.9901 10.0106 10.0239 10.1221 10.1230 10.1471 10.1699 10.2078 10.2103 10.4242 10.5054 10.5150 10.5201 10.5426 10.6132 10.6400 10.6597 10.7243 10.7469 10.8374 10.8757 10.9386 10.9647 11.0385 11.0647 11.1094 11.1291 11.2891 11.2987 11.3865 11.4110 11.6845 11.7525 11.7612 11.8069 12.5025 12.5437 12.7492 12.7550 13.0359 13.0891 13.1067 13.1229 14.3887 14.4091 14.5549 14.5601 14.8914 14.9680 15.2245 15.2499 16.2863 16.3346 16.5379 16.5871 16.8889 16.9402 16.9965 17.0382 17.5288 17.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.6822 ( 5188 PWs) bands (ev): -48.0629 -48.0629 -48.0590 -48.0590 -48.0515 -48.0515 -22.4175 -22.4174 -22.3909 -22.3907 -22.3769 -22.3768 -14.8079 -14.8073 -14.7588 -14.7583 -14.7507 -14.7505 -14.6858 -14.6854 -14.6268 -14.6268 -14.5782 -14.5780 5.1939 5.2018 5.3188 5.3250 7.7541 7.7605 8.4868 8.4882 8.7797 8.7965 9.0214 9.0389 9.3215 9.3525 9.4185 9.4277 9.7629 9.7734 9.9942 10.0014 10.0161 10.0321 10.0900 10.1121 10.1389 10.1420 10.1887 10.2332 10.2376 10.2697 10.4358 10.4653 10.4812 10.5085 10.5572 10.5608 10.5720 10.5978 10.6792 10.7020 10.7332 10.7381 10.7975 10.8311 11.0118 11.0545 11.1433 11.1816 11.2892 11.2950 11.4984 11.5140 11.7038 11.7246 11.7996 11.8474 12.2152 12.2241 12.2656 12.2907 12.5003 12.5260 12.9213 12.9286 14.7632 14.8022 14.9458 14.9683 15.1859 15.2076 15.3098 15.3167 16.2146 16.2275 16.4716 16.5357 16.6650 16.6960 16.8736 16.8821 17.2049 17.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8675 ev ! total energy = -889.61293459 Ry Harris-Foulkes estimate = -889.61293459 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.96232346 Ry hartree contribution = 194.36576829 Ry xc contribution = -315.60654734 Ry ewald contribution = -551.40968295 Ry smearing contrib. (-TS) = -0.00014913 Ry convergence has been achieved in 12 iterations Writing output data file Hf3xSiCu2x2.save init_run : 6.71s CPU 8.08s WALL ( 1 calls) electrons : 156.77s CPU 164.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.82s CPU 6.91s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 135.32s CPU 141.67s WALL ( 12 calls) sum_band : 18.77s CPU 19.53s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.07s CPU 0.09s WALL ( 13 calls) newd : 2.19s CPU 2.22s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 500 calls) cegterg : 132.85s CPU 139.14s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.79s WALL ( 240 calls) addusdens : 0.67s CPU 0.68s WALL ( 12 calls) Called by *egterg: h_psi : 92.92s CPU 98.74s WALL ( 956 calls) s_psi : 5.35s CPU 5.47s WALL ( 956 calls) g_psi : 0.04s CPU 0.05s WALL ( 696 calls) cdiaghg : 27.34s CPU 27.57s WALL ( 936 calls) cegterg:over : 5.16s CPU 5.64s WALL ( 696 calls) cegterg:upda : 0.98s CPU 1.14s WALL ( 696 calls) cegterg:last : 0.50s CPU 0.55s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 83.58s CPU 88.27s WALL ( 956 calls) h_psi:vnl : 9.33s CPU 10.42s WALL ( 956 calls) add_vuspsi : 5.12s CPU 5.34s WALL ( 956 calls) General routines calbec : 5.57s CPU 6.74s WALL ( 1196 calls) fft : 0.40s CPU 0.44s WALL ( 387 calls) ffts : 0.07s CPU 0.06s WALL ( 100 calls) fftw : 97.13s CPU 100.80s WALL ( 321652 calls) interpolate : 0.15s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 95.03s CPU 83.23s WALL ( 322139 calls) PWSCF : 2m53.10s CPU 3m 5.63s WALL This run was terminated on: 1:35:51 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=