Program PWSCF v.5.4.0 starts on 24Apr2017 at 15:58:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 21 6 1213 530 81 Max 36 22 7 1222 551 85 Sum 2587 1519 433 87795 38949 5961 bravais-lattice index = 14 lattice parameter (alat) = 10.8102 a.u. unit-cell volume = 893.2686 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.810166 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 138, 92) NL pseudopotentials 0.32 Mb ( 69, 302) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1221) G-vector shells 0.00 Mb ( 478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 138, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.85 Mb ( 302, 2, 92) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.99048, renormalised to 76.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.9 secs total energy = -491.01789421 Ry Harris-Foulkes estimate = -493.84872027 Ry estimated scf accuracy < 3.72188290 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 3.4 total cpu time spent up to now is 22.2 secs total energy = -492.16954452 Ry Harris-Foulkes estimate = -495.40627077 Ry estimated scf accuracy < 7.20190270 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 2.8 total cpu time spent up to now is 28.9 secs total energy = -492.81615713 Ry Harris-Foulkes estimate = -493.09587748 Ry estimated scf accuracy < 0.74626887 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.5 total cpu time spent up to now is 37.8 secs total energy = -493.23589622 Ry Harris-Foulkes estimate = -493.37066296 Ry estimated scf accuracy < 0.71621741 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.4 secs total energy = -493.23253555 Ry Harris-Foulkes estimate = -493.26753528 Ry estimated scf accuracy < 0.14653766 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.6 total cpu time spent up to now is 50.6 secs total energy = -493.24702583 Ry Harris-Foulkes estimate = -493.25702396 Ry estimated scf accuracy < 0.03446303 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 5.2 total cpu time spent up to now is 58.5 secs total energy = -493.24754932 Ry Harris-Foulkes estimate = -493.25065127 Ry estimated scf accuracy < 0.00896120 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 4.4 total cpu time spent up to now is 66.9 secs total energy = -493.24994716 Ry Harris-Foulkes estimate = -493.25096026 Ry estimated scf accuracy < 0.00508434 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 1.6 total cpu time spent up to now is 72.7 secs total energy = -493.25045935 Ry Harris-Foulkes estimate = -493.25048161 Ry estimated scf accuracy < 0.00004642 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 4.7 total cpu time spent up to now is 83.6 secs total energy = -493.25051926 Ry Harris-Foulkes estimate = -493.25053577 Ry estimated scf accuracy < 0.00010904 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 89.2 secs total energy = -493.25051431 Ry Harris-Foulkes estimate = -493.25052295 Ry estimated scf accuracy < 0.00002970 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 96.1 secs total energy = -493.25052030 Ry Harris-Foulkes estimate = -493.25052080 Ry estimated scf accuracy < 0.00000239 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 102.9 secs total energy = -493.25052003 Ry Harris-Foulkes estimate = -493.25052059 Ry estimated scf accuracy < 0.00000200 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.5 total cpu time spent up to now is 109.4 secs total energy = -493.25052021 Ry Harris-Foulkes estimate = -493.25052031 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 117.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -12.7475 -12.7475 -11.2554 -11.2554 -10.4797 -10.4797 -10.4762 -10.4762 -10.4762 -10.4762 -10.0766 -10.0766 -10.0766 -10.0766 -0.0427 -0.0427 0.0624 0.0624 0.0698 0.0698 0.0698 0.0698 2.4347 2.4347 2.4410 2.4410 2.4410 2.4410 3.6873 3.6873 3.6972 3.6972 3.6972 3.6972 3.7555 3.7555 3.7555 3.7555 4.2181 4.2181 4.2181 4.2181 4.2197 4.2197 5.3150 5.3150 5.3535 5.3535 5.3535 5.3535 6.1932 6.1932 6.2022 6.2022 6.2022 6.2022 7.6503 7.6503 7.6504 7.6504 7.8308 7.8308 7.8308 7.8308 7.8893 7.8893 8.0070 8.0070 8.0070 8.0070 8.1356 8.1356 8.2818 8.2818 9.6124 9.6124 9.7491 9.7491 9.7491 9.7491 12.7700 12.7700 13.6051 13.6051 13.6051 13.6051 15.5148 15.5148 15.5400 15.5400 15.5400 15.5400 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 0.9965 0.9965 0.0122 0.0122 0.0122 0.0122 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 0.2449 ( 4843 PWs) bands (ev): -12.6965 -12.6965 -11.2354 -11.2354 -10.5965 -10.5965 -10.4500 -10.4500 -10.4484 -10.4478 -10.1148 -10.1148 -10.1146 -10.1140 0.1959 0.1959 0.2019 0.2019 0.2064 0.2070 0.3850 0.3850 2.2453 2.2453 2.5698 2.5698 2.5711 2.5734 3.3778 3.3778 3.6129 3.6129 3.6131 3.6155 3.7607 3.7607 3.7611 3.7639 4.0549 4.0551 4.0551 4.0599 4.2514 4.2514 4.6215 4.6215 5.2560 5.2560 5.2795 5.2802 5.9183 5.9183 5.9270 5.9279 6.1472 6.1472 7.6818 7.6961 7.7374 7.7374 7.8425 7.8425 7.9180 7.9519 7.9757 7.9757 8.0348 8.0348 8.0602 8.0824 8.1472 8.1472 8.9846 8.9846 9.6400 9.6415 9.6453 9.6453 9.9628 9.9628 13.0302 13.0302 13.8179 13.8179 13.8213 13.8228 15.0009 15.0009 15.6343 15.6343 15.6530 15.6548 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 0.9742 0.9712 0.9623 0.9623 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 0.4899 ( 4883 PWs) bands (ev): -12.6062 -12.6062 -11.1642 -11.1642 -10.8339 -10.8339 -10.3818 -10.3818 -10.3814 -10.3807 -10.1987 -10.1987 -10.1972 -10.1966 0.4621 0.4621 0.4678 0.4683 0.7743 0.7743 1.1809 1.1809 1.7164 1.7164 2.7621 2.7621 2.8230 2.8246 2.8255 2.8255 3.3079 3.3084 3.3150 3.3150 3.5687 3.5687 3.6961 3.6961 3.7008 3.7035 4.0442 4.0442 4.0461 4.0549 4.3080 4.3080 4.9937 4.9937 5.0119 5.0140 5.6097 5.6097 5.6256 5.6267 6.0596 6.0596 7.7162 7.7215 7.8033 7.8033 7.8724 7.8724 7.9841 7.9841 7.9921 8.0031 8.1467 8.1467 8.2088 8.2088 8.2301 8.2367 9.4873 9.4882 9.4998 9.4998 10.1985 10.1985 10.5165 10.5165 12.7467 12.7467 14.1066 14.1066 14.1213 14.1225 15.2264 15.2264 16.0265 16.0265 16.0319 16.0328 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 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 0.2309-0.0816 ( 4843 PWs) bands (ev): -12.6965 -12.6965 -11.2354 -11.2354 -10.5965 -10.5965 -10.4500 -10.4500 -10.4484 -10.4478 -10.1148 -10.1148 -10.1146 -10.1140 0.1959 0.1959 0.2019 0.2019 0.2064 0.2070 0.3850 0.3850 2.2452 2.2452 2.5698 2.5698 2.5711 2.5734 3.3779 3.3779 3.6130 3.6130 3.6131 3.6155 3.7607 3.7607 3.7611 3.7639 4.0549 4.0551 4.0551 4.0599 4.2513 4.2513 4.6215 4.6215 5.2560 5.2560 5.2795 5.2802 5.9183 5.9183 5.9269 5.9279 6.1473 6.1473 7.6818 7.6961 7.7374 7.7374 7.8425 7.8425 7.9180 7.9519 7.9757 7.9757 8.0348 8.0348 8.0602 8.0824 8.1472 8.1472 8.9846 8.9846 9.6400 9.6415 9.6453 9.6453 9.9628 9.9628 13.0302 13.0302 13.8179 13.8179 13.8213 13.8228 15.0009 15.0009 15.6343 15.6343 15.6530 15.6548 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 0.9742 0.9712 0.9623 0.9623 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 0.1633 ( 4857 PWs) bands (ev): -12.6797 -12.6797 -11.2322 -11.2322 -10.5231 -10.5231 -10.4959 -10.4959 -10.4936 -10.4936 -10.1854 -10.1854 -10.0682 -10.0682 0.2747 0.2747 0.3031 0.3031 0.3090 0.3090 0.3689 0.3689 2.3000 2.3000 2.5777 2.5777 2.5809 2.5809 3.2469 3.2469 3.6235 3.6235 3.6279 3.6279 3.7053 3.7053 3.7509 3.7509 4.0639 4.0639 4.0955 4.0955 4.0986 4.0986 4.5672 4.5672 5.1715 5.1715 5.1949 5.1949 5.8368 5.8369 5.8385 5.8385 6.0812 6.0812 7.7165 7.7165 7.7588 7.7588 7.8805 7.8805 7.9462 7.9463 8.0174 8.0174 8.0599 8.0599 8.0770 8.0770 8.1764 8.1764 8.9422 8.9422 9.3412 9.3412 9.7486 9.7486 10.4163 10.4163 13.1575 13.1575 13.6595 13.6595 14.1884 14.1884 15.0359 15.0359 15.0604 15.0604 16.0325 16.0325 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 0.0127 0.0127 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 0.4082 ( 4849 PWs) bands (ev): -12.6019 -12.6018 -11.1805 -11.1803 -10.7323 -10.7318 -10.4755 -10.4752 -10.4036 -10.4034 -10.2790 -10.2781 -10.1003 -10.0999 0.5452 0.5480 0.5659 0.5664 0.7118 0.7127 0.9724 0.9727 2.0083 2.0090 2.5752 2.5758 2.7400 2.7404 2.9208 2.9211 3.3916 3.3945 3.3994 3.4004 3.5625 3.5661 3.7179 3.7189 3.8501 3.8502 3.9794 3.9816 4.0692 4.0742 4.1772 4.1790 4.9800 4.9818 5.0078 5.0078 5.4265 5.4291 5.5361 5.5369 5.9818 5.9822 7.7611 7.7623 7.8050 7.8339 7.9036 7.9085 7.9825 8.0092 8.0583 8.0821 8.1433 8.1553 8.1964 8.1986 8.2317 8.2489 8.8019 8.8086 9.6478 9.6479 10.1733 10.1734 11.0471 11.0473 13.1449 13.1458 13.8540 13.8541 14.3918 14.3919 14.9044 14.9057 15.3624 15.3632 16.6139 16.6184 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 0.9550 0.9546 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 0.2309-0.5715 ( 4866 PWs) bands (ev): -12.5698 -12.5696 -11.1120 -11.1117 -10.8822 -10.8816 -10.4495 -10.4495 -10.3992 -10.3988 -10.2109 -10.2095 -10.1848 -10.1843 0.6113 0.6122 0.7570 0.7589 1.0398 1.0401 1.3815 1.3829 1.6062 1.6068 2.4548 2.4553 2.8192 2.8239 2.8546 2.8552 2.9766 2.9804 3.3254 3.3315 3.5019 3.5024 3.6402 3.6409 3.8702 3.8738 4.0321 4.0345 4.0664 4.0687 4.2651 4.2713 4.8277 4.8315 4.8957 4.8958 5.2506 5.2544 5.4836 5.4855 5.9295 5.9300 7.7677 7.7720 7.8428 7.8624 7.8971 7.9322 7.9907 7.9935 8.0647 8.0847 8.1698 8.1860 8.2289 8.2510 8.2627 8.2650 8.9176 8.9241 9.4951 9.4960 10.6891 10.6893 11.1953 11.1963 12.8733 12.8740 13.9412 13.9428 14.1530 14.1539 15.3475 15.3511 16.1969 16.1993 16.3638 16.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2309-0.3266 ( 4834 PWs) bands (ev): -12.6317 -12.6316 -11.1952 -11.1950 -10.7120 -10.7114 -10.4965 -10.4963 -10.3717 -10.3715 -10.2048 -10.2046 -10.1253 -10.1243 0.3653 0.3661 0.4589 0.4623 0.6336 0.6382 0.7303 0.7323 2.0242 2.0243 2.6996 2.7002 2.7474 2.7485 2.8915 2.8934 3.5268 3.5278 3.5351 3.5388 3.6122 3.6135 3.6870 3.6898 3.8529 3.8540 4.0290 4.0358 4.1685 4.1722 4.2376 4.2431 5.0417 5.0418 5.1499 5.1500 5.5580 5.5604 5.6714 5.6734 6.0264 6.0264 7.7397 7.7476 7.7868 7.8137 7.8846 7.8969 7.9621 7.9821 8.0489 8.0598 8.0935 8.1080 8.1535 8.1664 8.1873 8.1992 9.2363 9.2436 9.4862 9.4873 9.8256 9.8288 10.6615 10.6620 13.1662 13.1677 13.8944 13.8955 14.3836 14.3857 14.5199 14.5236 15.5507 15.5523 16.3968 16.3991 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 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 0.4619-0.1633 ( 4883 PWs) bands (ev): -12.6062 -12.6062 -11.1642 -11.1642 -10.8339 -10.8339 -10.3818 -10.3818 -10.3814 -10.3807 -10.1987 -10.1987 -10.1972 -10.1966 0.4621 0.4621 0.4678 0.4682 0.7743 0.7743 1.1809 1.1809 1.7164 1.7164 2.7621 2.7621 2.8230 2.8246 2.8255 2.8255 3.3079 3.3084 3.3150 3.3150 3.5686 3.5686 3.6961 3.6961 3.7008 3.7035 4.0442 4.0442 4.0461 4.0549 4.3079 4.3079 4.9937 4.9937 5.0119 5.0141 5.6097 5.6097 5.6256 5.6266 6.0597 6.0597 7.7162 7.7215 7.8033 7.8033 7.8724 7.8724 7.9841 7.9841 7.9921 8.0031 8.1467 8.1467 8.2088 8.2088 8.2301 8.2367 9.4873 9.4882 9.4998 9.4998 10.1985 10.1985 10.5165 10.5165 12.7466 12.7466 14.1066 14.1066 14.1213 14.1225 15.2263 15.2263 16.0265 16.0265 16.0320 16.0328 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 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 0.0816 ( 4849 PWs) bands (ev): -12.6019 -12.6018 -11.1805 -11.1803 -10.7323 -10.7318 -10.4755 -10.4752 -10.4036 -10.4034 -10.2790 -10.2781 -10.1003 -10.0999 0.5452 0.5479 0.5659 0.5663 0.7118 0.7127 0.9724 0.9727 2.0083 2.0090 2.5753 2.5759 2.7400 2.7405 2.9208 2.9211 3.3916 3.3946 3.3995 3.4005 3.5625 3.5661 3.7178 3.7189 3.8501 3.8502 3.9793 3.9815 4.0692 4.0742 4.1772 4.1789 4.9800 4.9819 5.0078 5.0078 5.4265 5.4291 5.5361 5.5368 5.9819 5.9823 7.7611 7.7623 7.8050 7.8339 7.9036 7.9085 7.9825 8.0092 8.0583 8.0821 8.1433 8.1553 8.1964 8.1986 8.2317 8.2488 8.8019 8.8086 9.6478 9.6479 10.1732 10.1734 11.0471 11.0473 13.1449 13.1458 13.8540 13.8541 14.3918 14.3919 14.9044 14.9057 15.3624 15.3632 16.6139 16.6184 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 0.9550 0.9546 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 0.3266 ( 4856 PWs) bands (ev): -12.5607 -12.5607 -11.1827 -11.1827 -10.5669 -10.5669 -10.5239 -10.5239 -10.5215 -10.5215 -10.4110 -10.4110 -10.0547 -10.0547 0.8065 0.8065 0.8160 0.8160 0.8331 0.8331 1.1720 1.1720 2.2201 2.2201 2.4862 2.4862 2.6082 2.6082 2.6103 2.6103 3.3447 3.3447 3.5453 3.5453 3.6140 3.6140 3.6162 3.6162 3.7436 3.7436 3.8240 3.8240 4.0842 4.0842 4.0911 4.0911 4.7079 4.7079 4.7157 4.7157 5.3268 5.3268 5.3422 5.3422 5.9486 5.9486 7.7682 7.7682 7.8400 7.8400 7.9153 7.9154 8.0269 8.0269 8.1278 8.1278 8.1498 8.1498 8.2261 8.2261 8.3094 8.3094 8.3382 8.3382 9.7474 9.7474 10.6578 10.6578 11.6943 11.6943 13.0257 13.0257 14.2413 14.2413 14.4952 14.4952 14.5274 14.5274 15.3283 15.3283 17.0824 17.0824 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 0.0139 0.0139 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 0.4619-0.6532 ( 4894 PWs) bands (ev): -12.5407 -12.5405 -11.1299 -11.1298 -10.7764 -10.7751 -10.4917 -10.4914 -10.4805 -10.4805 -10.3345 -10.3325 -10.0912 -10.0908 0.8477 0.8486 1.0044 1.0077 1.0776 1.0777 1.3909 1.3909 1.9505 1.9513 2.1042 2.1072 2.6537 2.6543 2.8736 2.8786 3.0546 3.0578 3.2081 3.2160 3.5490 3.5533 3.6442 3.6454 3.9130 3.9194 3.9662 3.9757 4.1000 4.1053 4.1564 4.1568 4.6818 4.6849 4.6958 4.6999 5.0139 5.0198 5.3098 5.3123 5.8874 5.8883 7.7813 7.7937 7.8544 7.8713 7.9120 7.9480 8.0168 8.0419 8.1226 8.1450 8.1621 8.1838 8.2488 8.2867 8.3168 8.3183 8.3587 8.4023 9.6483 9.6490 11.0144 11.0149 11.7909 11.7911 13.0968 13.0985 13.6474 13.6513 14.3258 14.3266 15.1163 15.1185 15.8862 15.8876 16.5438 16.5456 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 0.9534 0.9511 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 0.4619-0.4082 ( 4866 PWs) bands (ev): -12.5698 -12.5696 -11.1120 -11.1117 -10.8823 -10.8817 -10.4495 -10.4495 -10.3992 -10.3988 -10.2109 -10.2095 -10.1848 -10.1843 0.6113 0.6122 0.7570 0.7589 1.0398 1.0401 1.3815 1.3829 1.6062 1.6068 2.4549 2.4553 2.8192 2.8239 2.8546 2.8552 2.9766 2.9804 3.3255 3.3316 3.5019 3.5024 3.6401 3.6408 3.8702 3.8738 4.0321 4.0344 4.0664 4.0687 4.2651 4.2712 4.8278 4.8316 4.8957 4.8959 5.2506 5.2544 5.4836 5.4854 5.9296 5.9301 7.7677 7.7720 7.8428 7.8624 7.8971 7.9322 7.9907 7.9935 8.0647 8.0847 8.1698 8.1860 8.2289 8.2510 8.2627 8.2650 8.9176 8.9241 9.4951 9.4960 10.6891 10.6893 11.1953 11.1963 12.8733 12.8740 13.9412 13.9428 14.1530 14.1539 15.3475 15.3511 16.1969 16.1993 16.3638 16.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 4849 PWs) bands (ev): -12.6019 -12.6018 -11.1805 -11.1803 -10.7323 -10.7318 -10.4755 -10.4752 -10.4036 -10.4034 -10.2790 -10.2781 -10.1003 -10.0999 0.5452 0.5479 0.5659 0.5663 0.7118 0.7127 0.9724 0.9727 2.0083 2.0090 2.5753 2.5759 2.7400 2.7405 2.9208 2.9211 3.3916 3.3946 3.3995 3.4005 3.5625 3.5661 3.7178 3.7189 3.8501 3.8502 3.9793 3.9815 4.0692 4.0742 4.1771 4.1789 4.9800 4.9819 5.0078 5.0078 5.4264 5.4290 5.5361 5.5369 5.9819 5.9823 7.7611 7.7623 7.8050 7.8339 7.9036 7.9085 7.9825 8.0092 8.0583 8.0821 8.1433 8.1553 8.1964 8.1986 8.2317 8.2488 8.8019 8.8086 9.6478 9.6479 10.1732 10.1734 11.0471 11.0473 13.1449 13.1458 13.8540 13.8541 14.3918 14.3919 14.9044 14.9057 15.3624 15.3632 16.6139 16.6183 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 0.9550 0.9546 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 ( 4834 PWs) bands (ev): -12.6317 -12.6316 -11.1952 -11.1949 -10.7120 -10.7114 -10.4965 -10.4964 -10.3717 -10.3715 -10.2048 -10.2046 -10.1253 -10.1243 0.3653 0.3660 0.4589 0.4623 0.6336 0.6382 0.7303 0.7323 2.0242 2.0243 2.6996 2.7002 2.7474 2.7485 2.8916 2.8934 3.5268 3.5278 3.5351 3.5388 3.6122 3.6135 3.6870 3.6898 3.8529 3.8540 4.0290 4.0357 4.1685 4.1722 4.2376 4.2430 5.0417 5.0418 5.1499 5.1500 5.5579 5.5603 5.6714 5.6734 6.0264 6.0264 7.7397 7.7476 7.7868 7.8137 7.8846 7.8969 7.9621 7.9821 8.0489 8.0598 8.0935 8.1080 8.1535 8.1664 8.1873 8.1992 9.2363 9.2436 9.4862 9.4873 9.8256 9.8288 10.6615 10.6620 13.1662 13.1677 13.8944 13.8955 14.3836 14.3856 14.5199 14.5236 15.5507 15.5523 16.3968 16.3991 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 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 0.3464-0.7348 ( 4864 PWs) bands (ev): -12.5524 -12.5522 -11.1148 -11.1146 -10.8247 -10.8235 -10.5220 -10.5207 -10.4336 -10.4321 -10.2530 -10.2516 -10.1317 -10.1312 0.7640 0.7663 0.9443 0.9487 1.0828 1.0860 1.2374 1.2389 1.8649 1.8672 2.2544 2.2556 2.6893 2.6920 2.8660 2.8695 2.9917 2.9980 3.3439 3.3460 3.5110 3.5149 3.6524 3.6578 3.9424 3.9442 4.0215 4.0309 4.0481 4.0509 4.1479 4.1580 4.7550 4.7629 4.8920 4.9008 5.0824 5.0875 5.2715 5.2782 5.8701 5.8704 7.7804 7.8152 7.8474 7.8815 7.9268 7.9465 7.9923 8.0175 8.1245 8.1392 8.1654 8.1853 8.2501 8.2656 8.2923 8.3086 8.5377 8.5644 9.5665 9.5672 10.8430 10.8436 11.5971 11.5976 13.2183 13.2190 13.8544 13.8664 13.9238 13.9388 15.1953 15.1964 16.0949 16.0953 16.5232 16.5248 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 0.9999 0.9999 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 0.0816 ( 4866 PWs) bands (ev): -12.5698 -12.5697 -11.1120 -11.1117 -10.8823 -10.8817 -10.4495 -10.4495 -10.3992 -10.3988 -10.2109 -10.2094 -10.1848 -10.1843 0.6113 0.6122 0.7570 0.7589 1.0398 1.0401 1.3815 1.3829 1.6062 1.6068 2.4549 2.4553 2.8192 2.8239 2.8546 2.8552 2.9766 2.9804 3.3255 3.3316 3.5019 3.5024 3.6401 3.6408 3.8702 3.8738 4.0321 4.0344 4.0663 4.0687 4.2650 4.2712 4.8278 4.8316 4.8957 4.8959 5.2505 5.2543 5.4836 5.4855 5.9296 5.9301 7.7677 7.7720 7.8428 7.8624 7.8971 7.9322 7.9907 7.9935 8.0647 8.0847 8.1698 8.1860 8.2289 8.2510 8.2627 8.2650 8.9176 8.9241 9.4951 9.4960 10.6891 10.6893 11.1953 11.1963 12.8733 12.8740 13.9412 13.9428 14.1530 14.1539 15.3475 15.3511 16.1969 16.1993 16.3638 16.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.5715 ( 4864 PWs) bands (ev): -12.5524 -12.5522 -11.1147 -11.1145 -10.8247 -10.8235 -10.5221 -10.5208 -10.4336 -10.4321 -10.2530 -10.2516 -10.1317 -10.1312 0.7639 0.7662 0.9443 0.9487 1.0828 1.0860 1.2374 1.2389 1.8650 1.8673 2.2544 2.2556 2.6893 2.6920 2.8660 2.8695 2.9917 2.9980 3.3440 3.3460 3.5110 3.5150 3.6524 3.6578 3.9424 3.9442 4.0215 4.0308 4.0481 4.0508 4.1480 4.1580 4.7550 4.7629 4.8921 4.9008 5.0823 5.0875 5.2715 5.2782 5.8701 5.8704 7.7804 7.8153 7.8474 7.8815 7.9268 7.9465 7.9923 8.0175 8.1245 8.1392 8.1654 8.1853 8.2501 8.2656 8.2923 8.3086 8.5377 8.5644 9.5665 9.5672 10.8429 10.8436 11.5971 11.5976 13.2183 13.2190 13.8544 13.8664 13.9238 13.9388 15.1952 15.1964 16.0949 16.0953 16.5232 16.5248 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 0.9999 0.9999 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 = 0.2000-0.5774-0.4082 ( 4894 PWs) bands (ev): -12.5407 -12.5405 -11.1299 -11.1298 -10.7764 -10.7751 -10.4917 -10.4914 -10.4806 -10.4806 -10.3345 -10.3325 -10.0912 -10.0908 0.8477 0.8486 1.0044 1.0077 1.0776 1.0777 1.3909 1.3909 1.9505 1.9513 2.1042 2.1072 2.6537 2.6543 2.8736 2.8786 3.0545 3.0578 3.2081 3.2160 3.5490 3.5533 3.6442 3.6454 3.9130 3.9194 3.9662 3.9757 4.1001 4.1054 4.1563 4.1567 4.6817 4.6848 4.6958 4.7000 5.0139 5.0198 5.3098 5.3123 5.8874 5.8883 7.7813 7.7937 7.8544 7.8713 7.9120 7.9480 8.0168 8.0419 8.1226 8.1450 8.1621 8.1838 8.2488 8.2867 8.3168 8.3183 8.3587 8.4023 9.6483 9.6490 11.0144 11.0149 11.7909 11.7911 13.0968 13.0985 13.6474 13.6513 14.3258 14.3266 15.1163 15.1185 15.8862 15.8876 16.5438 16.5455 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 0.9534 0.9511 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 9.6894 ev ! total energy = -493.25052029 Ry Harris-Foulkes estimate = -493.25052029 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.11393456 Ry hartree contribution = 152.86576372 Ry xc contribution = -153.43641966 Ry ewald contribution = -325.56576908 Ry smearing contrib. (-TS) = -0.00016070 Ry convergence has been achieved in 15 iterations Writing output data file Al4Cu2O7.save init_run : 6.28s CPU 3.37s WALL ( 1 calls) electrons : 198.40s CPU 111.51s WALL ( 1 calls) Called by init_run: wfcinit : 5.19s CPU 2.73s WALL ( 1 calls) potinit : 0.13s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 164.06s CPU 93.10s WALL ( 15 calls) sum_band : 28.69s CPU 15.46s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.25s CPU 0.13s WALL ( 16 calls) newd : 5.36s CPU 2.79s WALL ( 16 calls) mix_rho : 0.16s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.16s WALL ( 589 calls) cegterg : 160.69s CPU 91.37s WALL ( 285 calls) Called by sum_band: sum_band:bec : 7.26s CPU 3.70s WALL ( 285 calls) addusdens : 1.14s CPU 0.72s WALL ( 15 calls) Called by *egterg: h_psi : 101.30s CPU 56.51s WALL ( 1158 calls) s_psi : 8.88s CPU 4.65s WALL ( 1158 calls) g_psi : 0.07s CPU 0.04s WALL ( 854 calls) cdiaghg : 43.77s CPU 26.27s WALL ( 1139 calls) cegterg:over : 4.92s CPU 2.74s WALL ( 854 calls) cegterg:upda : 2.69s CPU 1.47s WALL ( 854 calls) cegterg:last : 0.83s CPU 0.55s WALL ( 285 calls) cdiaghg:chol : 1.92s CPU 1.14s WALL ( 1139 calls) cdiaghg:inve : 1.21s CPU 0.72s WALL ( 1139 calls) cdiaghg:para : 2.34s CPU 1.49s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 81.82s CPU 46.14s WALL ( 1158 calls) h_psi:vnl : 19.39s CPU 10.32s WALL ( 1158 calls) add_vuspsi : 11.61s CPU 6.12s WALL ( 1158 calls) General routines calbec : 10.96s CPU 5.82s WALL ( 1443 calls) fft : 0.66s CPU 0.37s WALL ( 480 calls) ffts : 0.11s CPU 0.06s WALL ( 124 calls) fftw : 94.26s CPU 53.08s WALL ( 324004 calls) interpolate : 0.18s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 68.86s CPU 38.42s WALL ( 324608 calls) PWSCF : 3m29.98s CPU 2m 1.95s WALL This run was terminated on: 16: 0:18 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=