Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 1:31:20 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 41 30 8 1084 658 100 Max 43 31 9 1088 674 103 Sum 2677 1921 559 69495 42657 6539 bravais-lattice index = 14 lattice parameter (alat) = 12.0527 a.u. unit-cell volume = 948.0938 (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)= 12.052672 celldm(2)= 1.000000 celldm(3)= 0.625274 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 0.625274 ) 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 1.599298 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 2 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 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 0.2284711), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4569423), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6854134), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2284711), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4569423), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.6854134), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2284711), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4569423), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.6854134), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2284711), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4569423), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.6854134), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2284711), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4569423), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.6854134), 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: 69495 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 42657 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 182, 106) NL pseudopotentials 0.37 Mb ( 91, 266) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1085) G-vector shells 0.00 Mb ( 553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 182, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.86 Mb ( 266, 2, 106) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 87.99224, renormalised to 88.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 70.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.2 total cpu time spent up to now is 30.5 secs total energy = -889.84563614 Ry Harris-Foulkes estimate = -890.44649999 Ry estimated scf accuracy < 0.76768318 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 47.8 secs total energy = -889.71545377 Ry Harris-Foulkes estimate = -891.20675238 Ry estimated scf accuracy < 4.37652933 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 3.5 total cpu time spent up to now is 64.1 secs total energy = -890.26986226 Ry Harris-Foulkes estimate = -890.31472032 Ry estimated scf accuracy < 0.07835498 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-05, avg # of iterations = 3.7 total cpu time spent up to now is 79.4 secs total energy = -890.28298872 Ry Harris-Foulkes estimate = -890.31763409 Ry estimated scf accuracy < 0.11945874 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-05, avg # of iterations = 2.2 total cpu time spent up to now is 92.9 secs total energy = -890.29751020 Ry Harris-Foulkes estimate = -890.30189277 Ry estimated scf accuracy < 0.01310521 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 106.5 secs total energy = -890.29987381 Ry Harris-Foulkes estimate = -890.30012457 Ry estimated scf accuracy < 0.00100781 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.0 total cpu time spent up to now is 121.0 secs total energy = -890.29998522 Ry Harris-Foulkes estimate = -890.30001987 Ry estimated scf accuracy < 0.00010457 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.2 total cpu time spent up to now is 135.8 secs total energy = -890.30000544 Ry Harris-Foulkes estimate = -890.30000722 Ry estimated scf accuracy < 0.00000636 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 2.5 total cpu time spent up to now is 145.7 secs total energy = -890.30000658 Ry Harris-Foulkes estimate = -890.30000660 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 4.0 total cpu time spent up to now is 166.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5351 PWs) bands (ev): -48.5288 -48.5288 -48.5122 -48.5122 -48.5122 -48.5122 -22.8651 -22.8651 -22.8608 -22.8608 -22.7993 -22.7993 -15.2872 -15.2872 -15.2049 -15.2049 -15.1587 -15.1587 -15.1010 -15.1010 -15.0731 -15.0731 -14.9457 -14.9457 2.3007 2.3007 4.9744 4.9744 7.5694 7.5694 7.9535 7.9535 7.9609 7.9609 9.1314 9.1314 9.1912 9.1912 9.3359 9.3359 9.5476 9.5476 9.6653 9.6653 9.6682 9.6682 9.6867 9.6867 9.7057 9.7057 9.7407 9.7407 10.0538 10.0538 10.1342 10.1342 10.2424 10.2424 10.3535 10.3535 10.3955 10.3955 10.6662 10.6662 10.7450 10.7450 10.8973 10.8973 10.9445 10.9445 10.9705 10.9705 11.1152 11.1152 11.1873 11.1873 11.2828 11.2828 11.7419 11.7419 12.1619 12.1619 12.6981 12.6981 13.7913 13.7913 13.8979 13.8979 14.1443 14.1443 14.2405 14.2405 15.0259 15.0259 15.0946 15.0946 15.7053 15.7053 16.1261 16.1261 16.4073 16.4073 16.5820 16.5820 16.6613 16.6613 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 0.2285 ( 5309 PWs) bands (ev): -48.5286 -48.5286 -48.5120 -48.5120 -48.5120 -48.5120 -22.8659 -22.8659 -22.8618 -22.8613 -22.8008 -22.8008 -15.2882 -15.2882 -15.2050 -15.2050 -15.1666 -15.1647 -15.1090 -15.1090 -15.0771 -15.0771 -14.9450 -14.9448 2.5159 2.5159 4.8631 4.8631 7.6970 7.6970 8.1008 8.1474 8.1474 8.1614 9.0396 9.0396 9.1334 9.2369 9.2602 9.2602 9.6157 9.6170 9.6170 9.6548 9.6908 9.6908 9.7141 9.7141 9.7197 9.8172 9.8172 9.8291 10.0026 10.0553 10.0689 10.0689 10.2212 10.2212 10.3222 10.3222 10.3643 10.3789 10.5478 10.5478 10.5737 10.5850 10.7938 10.7938 10.9191 10.9400 11.0296 11.0296 11.2229 11.2229 11.2551 11.2551 11.2787 11.3420 11.3746 11.3746 11.7018 11.7018 13.4878 13.5474 13.5474 13.5768 13.6466 13.6466 14.2434 14.4207 14.4619 14.4619 14.6023 14.6023 15.1505 15.1505 15.1854 15.2173 16.0087 16.0087 16.1552 16.2713 16.4848 16.4848 17.2860 17.2860 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 0.9998 0.9838 0.9838 0.8743 0.0396 0.0396 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 0.4569 ( 5279 PWs) bands (ev): -48.5282 -48.5282 -48.5116 -48.5116 -48.5116 -48.5116 -22.8681 -22.8681 -22.8640 -22.8633 -22.8040 -22.8040 -15.2917 -15.2917 -15.2074 -15.2074 -15.1828 -15.1804 -15.1246 -15.1246 -15.0857 -15.0857 -14.9433 -14.9431 3.0992 3.0992 4.6317 4.6317 7.8037 7.8037 8.4287 8.4865 8.4865 8.5015 8.6494 8.6494 9.2005 9.2394 9.2394 9.2639 9.5656 9.5873 9.6402 9.6402 9.6958 9.6958 9.7620 9.8101 9.8101 9.8717 9.8717 9.8743 10.0784 10.1106 10.1106 10.1656 10.1826 10.1826 10.2270 10.2270 10.3280 10.3325 10.3920 10.3920 10.4827 10.4827 10.5297 10.5362 10.8545 10.8545 10.9541 10.9798 11.0335 11.0335 11.2416 11.2416 11.6092 11.6332 11.6332 11.6910 11.6990 11.6990 13.0541 13.0541 13.0623 13.1448 13.2387 13.2387 14.4325 14.5019 14.5019 14.6181 14.8088 14.8088 15.2092 15.2092 15.2839 15.3631 15.6205 15.6205 15.6385 15.7932 17.2335 17.2335 17.4661 17.4661 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 0.6854 ( 5296 PWs) bands (ev): -48.5279 -48.5279 -48.5114 -48.5114 -48.5114 -48.5114 -22.8702 -22.8702 -22.8658 -22.8655 -22.8065 -22.8065 -15.2955 -15.2955 -15.2121 -15.2121 -15.1953 -15.1942 -15.1342 -15.1342 -15.0920 -15.0920 -14.9417 -14.9415 3.7679 3.7679 4.4616 4.4616 7.0801 7.0801 8.5512 8.5512 8.5669 8.5818 8.8890 8.8890 9.3306 9.3778 9.4109 9.4109 9.5417 9.5835 9.6333 9.6333 9.6642 9.6642 9.8046 9.8046 9.8499 9.8809 9.9946 9.9946 10.1253 10.1253 10.2184 10.2190 10.2190 10.2403 10.3104 10.3104 10.3386 10.3386 10.3596 10.3621 10.5280 10.5280 10.5442 10.5556 10.7002 10.7002 11.0380 11.0380 11.0685 11.0759 11.2268 11.2268 11.6004 11.6004 11.9660 11.9660 12.0142 12.0612 12.0746 12.0746 12.7061 12.7704 12.9271 12.9271 14.3977 14.5022 14.7756 14.7756 14.8000 14.8000 15.0529 15.0583 15.3836 15.3836 15.7379 15.7379 15.7838 15.8280 16.5359 16.5359 16.5493 16.5832 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 ( 5329 PWs) bands (ev): -48.5274 -48.5274 -48.5136 -48.5136 -48.5122 -48.5122 -22.8632 -22.8632 -22.8569 -22.8568 -22.8047 -22.8047 -15.2765 -15.2740 -15.1953 -15.1897 -15.1536 -15.1531 -15.1162 -15.1129 -15.0750 -15.0663 -14.9675 -14.9648 2.4803 2.4807 4.6404 4.6433 7.2646 7.3035 7.7294 7.7607 8.1872 8.2000 9.1796 9.1832 9.2797 9.3327 9.3787 9.4139 9.5207 9.5216 9.6040 9.6068 9.6204 9.6414 9.6828 9.6836 9.7821 9.7940 9.8174 9.8293 10.1665 10.1791 10.2758 10.2923 10.3109 10.3489 10.3820 10.4124 10.4987 10.5213 10.6021 10.6201 10.6765 10.7388 10.8487 10.8747 10.8885 10.9094 10.9473 10.9685 11.0821 11.0835 11.4404 11.4993 11.7028 11.7522 11.7689 11.7692 12.1707 12.1722 12.5036 12.5051 13.4916 13.5524 13.6766 13.7851 13.8211 13.8341 14.3938 14.4324 14.5097 14.5584 14.8941 14.9467 16.0155 16.0262 16.0448 16.1085 16.4025 16.4079 16.9230 16.9526 17.0032 17.0562 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 0.9997 0.9766 0.0045 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 0.2309 0.2285 ( 5344 PWs) bands (ev): -48.5272 -48.5272 -48.5134 -48.5134 -48.5120 -48.5120 -22.8643 -22.8642 -22.8582 -22.8578 -22.8063 -22.8063 -15.2780 -15.2756 -15.1957 -15.1904 -15.1613 -15.1596 -15.1239 -15.1202 -15.0793 -15.0706 -14.9668 -14.9642 2.6842 2.6855 4.6006 4.6036 7.3957 7.4259 7.8861 7.9349 8.2742 8.3059 9.1010 9.1058 9.2615 9.3155 9.3247 9.3708 9.5702 9.5806 9.6033 9.6270 9.6583 9.6769 9.6906 9.7210 9.8085 9.8155 9.8853 9.9051 10.1202 10.1454 10.1947 10.2244 10.2754 10.3136 10.3463 10.3739 10.4659 10.5077 10.5249 10.5638 10.5876 10.6436 10.7943 10.8007 10.8649 10.9215 10.9512 10.9743 11.1036 11.1306 11.2923 11.3105 11.5100 11.5587 11.7006 11.7092 11.7665 11.8236 13.0191 13.0294 13.4772 13.5313 13.6178 13.6554 13.7810 13.8150 14.0965 14.1733 14.9357 14.9522 15.0660 15.1610 15.4741 15.5020 15.9069 15.9607 16.3799 16.4253 16.6357 16.6689 17.4597 17.5108 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 0.9999 0.9950 0.2548 0.0212 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 0.4569 ( 5322 PWs) bands (ev): -48.5269 -48.5269 -48.5131 -48.5131 -48.5117 -48.5117 -22.8666 -22.8665 -22.8605 -22.8600 -22.8094 -22.8094 -15.2820 -15.2798 -15.1988 -15.1948 -15.1770 -15.1753 -15.1386 -15.1337 -15.0880 -15.0791 -14.9649 -14.9626 3.2313 3.2333 4.4972 4.4995 7.6510 7.6615 8.2866 8.3243 8.3550 8.3769 8.7244 8.7490 9.2304 9.2776 9.2977 9.3369 9.5672 9.5826 9.6153 9.6214 9.6578 9.6760 9.7991 9.8347 9.8940 9.9422 9.9559 10.0183 10.0445 10.0720 10.1459 10.2142 10.2298 10.2536 10.2924 10.3241 10.3821 10.3969 10.4452 10.4637 10.5323 10.5545 10.6475 10.6736 10.8240 10.8570 10.9002 10.9130 10.9966 11.0137 11.2033 11.2103 11.4840 11.4910 11.7724 11.8243 11.9074 11.9492 12.8349 12.8676 12.9000 12.9218 13.1548 13.1793 14.1918 14.2056 14.3337 14.4282 14.8318 14.9895 15.1010 15.1561 15.3686 15.4459 15.8067 15.8148 15.9055 16.0162 16.8706 16.8918 17.5683 17.6077 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 0.6854 ( 5322 PWs) bands (ev): -48.5266 -48.5266 -48.5128 -48.5128 -48.5114 -48.5114 -22.8686 -22.8685 -22.8623 -22.8621 -22.8119 -22.8119 -15.2861 -15.2841 -15.2047 -15.2020 -15.1892 -15.1886 -15.1469 -15.1406 -15.0940 -15.0849 -14.9633 -14.9612 3.8390 3.8404 4.4049 4.4057 7.2821 7.2856 8.1946 8.2171 8.6217 8.6267 8.8718 8.8971 9.2305 9.2656 9.3559 9.3692 9.5148 9.5346 9.5833 9.6306 9.6765 9.7169 9.8514 9.8683 9.9528 9.9788 10.0241 10.0604 10.1236 10.1494 10.1950 10.2317 10.2594 10.3094 10.3402 10.3499 10.3768 10.4039 10.4536 10.4855 10.5500 10.6019 10.6377 10.6827 10.7019 10.7215 10.8783 10.8900 11.0155 11.0243 11.2931 11.2997 11.3936 11.4227 11.8283 11.8376 12.0920 12.1327 12.2208 12.2577 12.4841 12.5161 12.7043 12.7515 14.3851 14.4529 14.6385 14.6917 14.7507 14.8445 14.9763 15.0331 15.5196 15.5333 15.9266 15.9458 16.1868 16.2257 16.4243 16.4766 16.5948 16.6513 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 ( 5329 PWs) bands (ev): -48.5241 -48.5241 -48.5168 -48.5168 -48.5122 -48.5122 -22.8625 -22.8625 -22.8450 -22.8449 -22.8171 -22.8171 -15.2552 -15.2490 -15.1817 -15.1682 -15.1438 -15.1436 -15.1270 -15.1135 -15.0942 -15.0618 -15.0129 -15.0014 2.9355 2.9373 3.9759 3.9804 6.8695 6.8931 7.4824 7.4975 8.7575 8.7702 9.1786 9.1981 9.3729 9.3738 9.4861 9.4970 9.5014 9.5149 9.5582 9.5608 9.6080 9.6411 9.7634 9.7802 9.8778 9.8837 10.0515 10.0817 10.2125 10.2503 10.2598 10.3055 10.3600 10.3877 10.4033 10.4291 10.4832 10.5030 10.5338 10.5877 10.6460 10.6877 10.7004 10.7164 10.8418 10.8473 10.9181 10.9391 11.3881 11.4127 11.8171 11.8171 11.9452 11.9745 12.1175 12.1766 12.2587 12.2617 12.6360 12.7160 12.9140 12.9396 13.3444 13.3597 13.5940 13.6456 13.7964 13.8033 14.7034 14.7120 15.1180 15.1282 15.8783 15.8859 16.0825 16.0983 16.4690 16.5208 16.6006 16.6344 17.1228 17.1585 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 0.6641 0.0425 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 0.2285 ( 5328 PWs) bands (ev): -48.5240 -48.5240 -48.5166 -48.5166 -48.5121 -48.5121 -22.8635 -22.8633 -22.8463 -22.8459 -22.8186 -22.8185 -15.2566 -15.2505 -15.1845 -15.1731 -15.1521 -15.1514 -15.1319 -15.1147 -15.0986 -15.0647 -15.0126 -15.0016 3.1054 3.1120 4.0418 4.0500 6.9732 6.9975 7.6269 7.6678 8.7762 8.7903 9.1507 9.1622 9.3329 9.3503 9.4453 9.4676 9.5841 9.5968 9.6297 9.6412 9.6652 9.6828 9.7160 9.7191 9.8607 9.8707 9.9337 9.9583 10.0877 10.1209 10.2792 10.2968 10.3258 10.3869 10.4312 10.4504 10.4806 10.5068 10.5233 10.5738 10.6272 10.6777 10.7326 10.7668 10.7922 10.8098 10.8883 10.9047 11.2961 11.3126 11.5019 11.5239 11.5977 11.6014 12.0106 12.0665 12.2445 12.3012 12.7389 12.7619 13.0433 13.0688 13.3875 13.4294 13.4961 13.5490 13.7281 13.7931 14.8261 14.9583 15.2108 15.3570 15.5616 15.6599 16.1197 16.1522 16.6370 16.7118 16.9553 17.0400 17.3488 17.4837 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 0.9996 0.9817 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 k = 0.0000 0.4619 0.4569 ( 5324 PWs) bands (ev): -48.5236 -48.5236 -48.5163 -48.5163 -48.5117 -48.5117 -22.8660 -22.8657 -22.8489 -22.8484 -22.8217 -22.8215 -15.2608 -15.2553 -15.1931 -15.1861 -15.1708 -15.1697 -15.1404 -15.1153 -15.1073 -15.0702 -15.0113 -15.0014 3.5480 3.5582 4.1780 4.1875 7.2517 7.2594 8.1010 8.1061 8.5749 8.5865 8.9820 9.0059 9.2118 9.2426 9.2768 9.2801 9.5305 9.5663 9.6821 9.6855 9.7757 9.8051 9.8273 9.8473 9.8888 9.8939 9.9747 9.9956 10.0310 10.0858 10.2047 10.2631 10.2963 10.3345 10.3377 10.3843 10.4038 10.4272 10.4531 10.5423 10.5950 10.6994 10.7336 10.7627 10.7823 10.8323 10.9211 10.9414 10.9928 11.0134 11.2840 11.2952 11.3589 11.3963 11.9388 11.9780 12.0473 12.0654 12.4660 12.5307 12.6983 12.7482 12.9496 13.0034 14.0232 14.0409 14.1810 14.2344 14.7407 14.8771 15.2604 15.3172 15.6404 15.7938 16.0474 16.0773 16.2717 16.4322 16.5893 16.6859 17.4690 17.4946 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 0.6854 ( 5326 PWs) bands (ev): -48.5233 -48.5233 -48.5160 -48.5160 -48.5114 -48.5114 -22.8678 -22.8677 -22.8509 -22.8506 -22.8241 -22.8240 -15.2653 -15.2602 -15.2023 -15.1978 -15.1858 -15.1848 -15.1448 -15.1146 -15.1130 -15.0735 -15.0099 -15.0008 4.0003 4.0061 4.2709 4.2749 7.6253 7.6369 7.9284 7.9330 8.6175 8.6316 8.8151 8.8827 8.9847 9.0451 9.2501 9.2575 9.5132 9.5547 9.7477 9.7617 9.8017 9.8358 9.9246 9.9373 9.9863 10.0020 10.0239 10.0673 10.0898 10.1344 10.1774 10.2102 10.2801 10.2982 10.3369 10.3711 10.3794 10.3969 10.4461 10.5259 10.5633 10.5706 10.6151 10.6397 10.7661 10.7973 10.8968 10.9578 11.0575 11.0775 11.2635 11.3169 11.4636 11.4812 11.6879 11.7229 11.8500 11.9097 12.2084 12.2394 12.3577 12.3810 12.4547 12.4650 14.4079 14.4961 14.5932 14.6388 14.8403 14.9825 15.1214 15.1597 15.7071 15.7367 16.1801 16.1921 16.2996 16.3430 16.3747 16.5268 16.7741 16.8264 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 ( 5297 PWs) bands (ev): -48.5249 -48.5249 -48.5160 -48.5160 -48.5122 -48.5122 -22.8623 -22.8623 -22.8479 -22.8479 -22.8139 -22.8139 -15.2555 -15.2555 -15.1819 -15.1819 -15.1390 -15.1390 -15.1298 -15.1298 -15.0696 -15.0696 -14.9990 -14.9990 2.8103 2.8103 4.1610 4.1610 6.6960 6.6960 8.1684 8.1684 8.2173 8.2173 9.2201 9.2201 9.3519 9.3519 9.4940 9.4940 9.5139 9.5139 9.5618 9.5618 9.6230 9.6230 9.7672 9.7672 9.8736 9.8736 9.9901 9.9901 10.2473 10.2473 10.2992 10.2992 10.3887 10.3887 10.4555 10.4555 10.5130 10.5130 10.5522 10.5522 10.6582 10.6582 10.7552 10.7552 10.8513 10.8513 10.9846 10.9846 11.0240 11.0240 11.8242 11.8242 12.0351 12.0351 12.2297 12.2297 12.2825 12.2825 12.3187 12.3187 13.1782 13.1782 13.3425 13.3425 13.4543 13.4543 14.3660 14.3660 14.4803 14.4803 14.9358 14.9358 16.1915 16.1915 16.2362 16.2362 16.2946 16.2946 16.6990 16.6990 17.3228 17.3228 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 0.2285 ( 5314 PWs) bands (ev): -48.5248 -48.5248 -48.5158 -48.5158 -48.5121 -48.5121 -22.8634 -22.8633 -22.8493 -22.8490 -22.8154 -22.8154 -15.2573 -15.2572 -15.1853 -15.1838 -15.1476 -15.1475 -15.1340 -15.1340 -15.0734 -15.0731 -14.9986 -14.9985 2.9904 2.9939 4.1987 4.2040 6.8515 6.8594 8.2226 8.2286 8.2947 8.2960 9.1917 9.1936 9.3151 9.3228 9.4385 9.4388 9.5582 9.5731 9.6231 9.6276 9.6971 9.7040 9.7537 9.7748 9.8227 9.8445 9.9744 9.9771 10.0766 10.1060 10.2881 10.3073 10.3689 10.3854 10.4258 10.4405 10.5053 10.5114 10.5176 10.5389 10.6469 10.6603 10.7661 10.7763 10.7968 10.8324 10.9452 10.9556 10.9977 11.0290 11.3965 11.3989 11.6486 11.6590 12.0303 12.0514 12.3417 12.3460 12.5867 12.6026 13.1237 13.1321 13.3887 13.4043 13.6381 13.6636 14.0277 14.0749 14.6106 14.6519 15.2746 15.3328 15.7656 15.8022 15.9585 16.0160 16.6674 16.6814 16.7981 16.8020 17.3076 17.3764 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 0.0717 0.0117 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 0.4569 ( 5329 PWs) bands (ev): -48.5244 -48.5244 -48.5155 -48.5155 -48.5117 -48.5117 -22.8659 -22.8657 -22.8519 -22.8515 -22.8186 -22.8186 -15.2621 -15.2620 -15.1942 -15.1921 -15.1669 -15.1667 -15.1408 -15.1406 -15.0804 -15.0802 -14.9974 -14.9973 3.4639 3.4695 4.2704 4.2765 7.2470 7.2606 8.3628 8.3671 8.3897 8.3919 8.8679 8.8762 9.2626 9.2789 9.3323 9.3359 9.5650 9.5880 9.6974 9.7027 9.7383 9.7469 9.8081 9.8135 9.8897 9.9111 9.9781 9.9897 10.0028 10.0711 10.2160 10.2519 10.2996 10.3395 10.3916 10.3975 10.4273 10.4406 10.4580 10.4787 10.6354 10.6596 10.7415 10.7542 10.7966 10.8170 10.8805 10.9182 11.0180 11.0198 11.0556 11.0906 11.4102 11.4199 11.7988 11.8362 12.3686 12.3707 12.5467 12.5500 12.6299 12.6406 12.9811 12.9888 14.1017 14.1155 14.2495 14.2986 14.8558 14.9331 15.0055 15.0117 15.7641 15.7817 15.9266 16.0142 16.1299 16.2285 16.8137 16.8614 17.3823 17.4144 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 0.6854 ( 5332 PWs) bands (ev): -48.5241 -48.5241 -48.5152 -48.5152 -48.5115 -48.5115 -22.8679 -22.8678 -22.8539 -22.8537 -22.8211 -22.8211 -15.2668 -15.2668 -15.2029 -15.2020 -15.1823 -15.1822 -15.1438 -15.1437 -15.0846 -15.0846 -14.9960 -14.9960 3.9579 3.9613 4.3102 4.3127 7.5782 7.5837 7.8781 7.8964 8.6931 8.6965 8.8503 8.8696 9.0924 9.0980 9.2636 9.2783 9.5953 9.6169 9.6821 9.6911 9.7128 9.7186 9.8898 9.9030 9.9690 9.9852 10.0385 10.0623 10.1003 10.1182 10.2575 10.2678 10.2847 10.3435 10.3700 10.3758 10.4112 10.4231 10.4515 10.4672 10.5498 10.5808 10.6883 10.7016 10.7681 10.7733 10.8441 10.8523 11.0783 11.0861 11.1823 11.1831 11.4203 11.4305 11.6541 11.6592 11.9931 12.0365 12.2972 12.3006 12.3487 12.3651 12.5215 12.5235 14.4473 14.4880 14.6299 14.6697 14.8837 14.9052 14.9468 15.0253 15.7025 15.7154 16.0854 16.1497 16.3060 16.3351 16.4915 16.5102 16.7051 16.7250 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 ( 5332 PWs) bands (ev): -48.5221 -48.5221 -48.5188 -48.5188 -48.5123 -48.5123 -22.8622 -22.8622 -22.8377 -22.8377 -22.8247 -22.8247 -15.2377 -15.2377 -15.1800 -15.1800 -15.1548 -15.1548 -15.1050 -15.1050 -15.0702 -15.0702 -15.0297 -15.0297 3.2199 3.2199 3.6798 3.6798 6.3938 6.3938 8.1133 8.1133 8.7860 8.7860 8.9075 8.9075 9.4608 9.4608 9.5010 9.5010 9.5353 9.5353 9.5716 9.5716 9.6152 9.6152 9.9161 9.9161 9.9559 9.9559 10.1547 10.1547 10.1893 10.1893 10.2896 10.2896 10.3577 10.3577 10.4367 10.4367 10.4941 10.4941 10.5730 10.5730 10.6353 10.6353 10.6857 10.6857 10.7990 10.7990 10.9592 10.9592 11.3510 11.3510 11.4968 11.4968 11.8969 11.8969 12.1248 12.1248 12.5593 12.5593 12.8494 12.8494 12.9590 12.9590 13.2291 13.2291 13.7102 13.7102 13.7803 13.7803 14.4331 14.4331 15.6347 15.6347 15.7034 15.7034 16.2360 16.2360 16.3476 16.3476 16.4165 16.4165 17.0043 17.0043 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 0.0004 0.0004 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 0.2285 ( 5328 PWs) bands (ev): -48.5220 -48.5220 -48.5186 -48.5186 -48.5121 -48.5121 -22.8632 -22.8631 -22.8390 -22.8387 -22.8261 -22.8259 -15.2391 -15.2388 -15.1849 -15.1846 -15.1622 -15.1617 -15.1106 -15.1100 -15.0715 -15.0711 -15.0302 -15.0299 3.3631 3.3731 3.7772 3.7876 6.5598 6.5608 8.1564 8.1754 8.7660 8.7685 8.9411 8.9438 9.4242 9.4452 9.5046 9.5077 9.5349 9.5548 9.6449 9.6508 9.7059 9.7073 9.8575 9.8656 9.8980 9.9127 9.9663 9.9753 10.0443 10.0713 10.3126 10.3357 10.3708 10.3826 10.4596 10.4766 10.5048 10.5216 10.5719 10.5851 10.6198 10.6264 10.6926 10.7117 10.7530 10.7684 10.9253 10.9289 11.2528 11.2651 11.3989 11.4080 11.6501 11.6562 11.6829 11.7039 12.6732 12.6928 12.8047 12.8377 12.9840 13.0112 13.0918 13.0980 13.8395 13.8480 13.9160 13.9355 14.4885 14.5372 15.2467 15.2662 15.6409 15.6693 16.0536 16.0835 16.7920 16.8607 16.8874 16.8957 17.4985 17.6043 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 0.4569 ( 5311 PWs) bands (ev): -48.5216 -48.5216 -48.5182 -48.5182 -48.5117 -48.5117 -22.8655 -22.8653 -22.8417 -22.8412 -22.8290 -22.8288 -15.2434 -15.2430 -15.1968 -15.1963 -15.1786 -15.1782 -15.1209 -15.1204 -15.0729 -15.0725 -15.0304 -15.0300 3.7305 3.7451 4.0087 4.0226 6.9989 7.0026 8.3066 8.3082 8.5549 8.5630 9.0066 9.0260 9.2668 9.2851 9.3113 9.3252 9.5742 9.6030 9.7258 9.7261 9.7931 9.8020 9.8256 9.8465 9.9048 9.9131 9.9557 9.9690 10.0144 10.0147 10.2205 10.3053 10.3131 10.3295 10.3495 10.4223 10.4554 10.4619 10.5363 10.5600 10.6325 10.6664 10.7353 10.7578 10.8171 10.8471 10.8909 10.8974 11.0467 11.0481 11.1523 11.1755 11.4204 11.4774 11.4899 11.5086 12.2704 12.3032 12.4718 12.4727 12.7659 12.7973 12.8016 12.8385 14.1682 14.1946 14.2814 14.3040 14.6455 14.7351 14.9735 14.9920 15.9713 16.0202 16.2403 16.2842 16.5412 16.6085 16.6090 16.6699 17.1582 17.1956 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 0.6854 ( 5325 PWs) bands (ev): -48.5214 -48.5214 -48.5180 -48.5180 -48.5115 -48.5115 -22.8676 -22.8675 -22.8438 -22.8436 -22.8313 -22.8312 -15.2481 -15.2479 -15.2072 -15.2068 -15.1923 -15.1922 -15.1275 -15.1274 -15.0731 -15.0729 -15.0298 -15.0297 4.0842 4.0919 4.1997 4.2063 7.5240 7.5317 8.1550 8.1607 8.4953 8.5042 8.8271 8.8545 9.0670 9.1089 9.1976 9.2058 9.5957 9.6080 9.8092 9.8127 9.8275 9.8393 9.8895 9.9001 9.9460 9.9504 9.9827 10.0357 10.0411 10.0675 10.2460 10.2763 10.2921 10.3199 10.3672 10.3727 10.3930 10.4160 10.4900 10.5181 10.5480 10.5515 10.5961 10.6273 10.7854 10.8244 10.9072 10.9401 11.0525 11.0608 11.2668 11.2794 11.4344 11.4605 11.5226 11.5529 11.9656 11.9703 12.0097 12.0227 12.2268 12.2475 12.6194 12.6290 14.4978 14.5263 14.7067 14.7243 14.9343 14.9639 15.0364 15.0571 15.8918 15.8983 16.1715 16.2385 16.3211 16.3440 16.4688 16.4775 16.7990 16.7992 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 13.6032 ev ! total energy = -890.30000661 Ry Harris-Foulkes estimate = -890.30000661 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.59513044 Ry hartree contribution = 197.24176074 Ry xc contribution = -316.61841803 Ry ewald contribution = -546.32809895 Ry smearing contrib. (-TS) = -0.00011993 Ry convergence has been achieved in 10 iterations Writing output data file Hf3xCu2Gex2.save init_run : 7.49s CPU 8.53s WALL ( 1 calls) electrons : 147.05s CPU 155.72s WALL ( 1 calls) Called by init_run: wfcinit : 6.76s CPU 7.52s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 123.22s CPU 131.01s WALL ( 11 calls) sum_band : 21.67s CPU 22.25s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.08s WALL ( 11 calls) newd : 1.49s CPU 1.51s WALL ( 11 calls) mix_rho : 0.07s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 460 calls) cegterg : 121.09s CPU 128.81s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.95s CPU 2.06s WALL ( 220 calls) addusdens : 0.51s CPU 0.52s WALL ( 11 calls) Called by *egterg: h_psi : 85.63s CPU 91.76s WALL ( 903 calls) s_psi : 3.84s CPU 4.01s WALL ( 903 calls) g_psi : 0.05s CPU 0.05s WALL ( 663 calls) cdiaghg : 25.62s CPU 26.47s WALL ( 863 calls) cegterg:over : 5.08s CPU 5.67s WALL ( 663 calls) cegterg:upda : 0.95s CPU 1.11s WALL ( 663 calls) cegterg:last : 0.50s CPU 0.55s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 78.01s CPU 83.09s WALL ( 903 calls) h_psi:vnl : 7.59s CPU 8.63s WALL ( 903 calls) add_vuspsi : 3.92s CPU 4.21s WALL ( 903 calls) General routines calbec : 5.15s CPU 6.06s WALL ( 1123 calls) fft : 0.42s CPU 0.47s WALL ( 335 calls) ffts : 0.09s CPU 0.07s WALL ( 88 calls) fftw : 95.21s CPU 99.40s WALL ( 294944 calls) interpolate : 0.19s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 93.32s CPU 83.33s WALL ( 295367 calls) PWSCF : 2m42.08s CPU 2m54.86s WALL This run was terminated on: 1:34:15 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=