Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 2786 1199 183 Max 47 28 8 2795 1225 192 Sum 1687 975 277 100427 43757 6729 bravais-lattice index = 14 lattice parameter (alat) = 6.9391 a.u. unit-cell volume = 1004.8379 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 6.939074 celldm(2)= 1.347222 celldm(3)= 2.232298 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.347222 0.000000 ) a(3) = ( 0.000000 0.000000 2.232298 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.742268 -0.000000 ) b(3) = ( 0.000000 0.000000 0.447969 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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: /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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6736111 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6736111 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1493229), wk = 0.0190476 k( 3) = ( 0.0000000 0.1484536 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1484536 0.1493229), wk = 0.0380952 k( 5) = ( 0.0000000 0.2969072 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2969072 0.1493229), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1493229), wk = 0.0380952 k( 9) = ( 0.1428571 0.1484536 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1484536 0.1493229), wk = 0.0761905 k( 11) = ( 0.1428571 0.2969072 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2969072 0.1493229), wk = 0.0761905 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1493229), wk = 0.0380952 k( 15) = ( 0.2857143 0.1484536 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1484536 0.1493229), wk = 0.0761905 k( 17) = ( 0.2857143 0.2969072 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2969072 0.1493229), wk = 0.0761905 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1493229), wk = 0.0380952 k( 21) = ( 0.4285714 0.1484536 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1484536 0.1493229), wk = 0.0761905 k( 23) = ( 0.4285714 0.2969072 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2969072 0.1493229), wk = 0.0761905 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0380952 k( 9) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0761905 k( 11) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0761905 k( 13) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0380952 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0761905 k( 17) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0761905 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0761905 k( 23) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0761905 Dense grid: 100427 G-vectors FFT dimensions: ( 40, 54, 90) Smooth grid: 43757 G-vectors FFT dimensions: ( 32, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 314, 68) NL pseudopotentials 0.46 Mb ( 157, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2789) G-vector shells 0.01 Mb ( 1394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 314, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99944, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 14.6 secs total energy = -404.20099884 Ry Harris-Foulkes estimate = -404.52345583 Ry estimated scf accuracy < 0.49159653 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.2 secs total energy = -404.10967700 Ry Harris-Foulkes estimate = -404.61630251 Ry estimated scf accuracy < 1.22506955 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.2 secs total energy = -404.31960500 Ry Harris-Foulkes estimate = -404.41876059 Ry estimated scf accuracy < 0.30515576 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.9 secs total energy = -404.37105605 Ry Harris-Foulkes estimate = -404.40055905 Ry estimated scf accuracy < 0.10515746 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.2 total cpu time spent up to now is 36.0 secs total energy = -404.37926916 Ry Harris-Foulkes estimate = -404.38125880 Ry estimated scf accuracy < 0.00597516 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.7 total cpu time spent up to now is 42.4 secs total energy = -404.38148207 Ry Harris-Foulkes estimate = -404.38189190 Ry estimated scf accuracy < 0.00178448 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 1.2 total cpu time spent up to now is 46.4 secs total energy = -404.38145757 Ry Harris-Foulkes estimate = -404.38156765 Ry estimated scf accuracy < 0.00045032 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs total energy = -404.38149623 Ry Harris-Foulkes estimate = -404.38151025 Ry estimated scf accuracy < 0.00004879 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 1.6 total cpu time spent up to now is 55.4 secs total energy = -404.38150005 Ry Harris-Foulkes estimate = -404.38150129 Ry estimated scf accuracy < 0.00000401 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61.6 secs total energy = -404.38150196 Ry Harris-Foulkes estimate = -404.38150201 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 66.1 secs total energy = -404.38150197 Ry Harris-Foulkes estimate = -404.38150198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 71.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5487 PWs) bands (ev): -21.5599 -21.5599 -21.4678 -21.4678 -12.2820 -12.2820 -11.8287 -11.8287 -6.3241 -6.3241 -6.0964 -6.0964 -4.1021 -4.1021 -3.8590 -3.8590 -3.8439 -3.8439 -3.5779 -3.5779 -3.5350 -3.5350 -3.3113 -3.3113 -1.5225 -1.5225 -1.1433 -1.1433 -0.5852 -0.5852 -0.5560 -0.5560 -0.3990 -0.3990 -0.1993 -0.1993 1.2576 1.2576 1.3365 1.3365 1.4400 1.4400 1.5085 1.5085 1.7818 1.7818 1.8562 1.8562 2.1981 2.1981 2.5834 2.5834 2.8671 2.8671 2.9184 2.9184 5.5577 5.5577 6.2124 6.2124 6.4511 6.4511 6.7904 6.7904 7.3151 7.3151 8.9403 8.9403 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 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 0.1493 ( 5482 PWs) bands (ev): -21.5599 -21.5599 -21.4679 -21.4679 -12.2834 -12.2834 -11.8276 -11.8276 -6.3065 -6.3064 -6.1017 -6.1016 -4.0853 -4.0843 -3.9042 -3.9036 -3.8548 -3.8547 -3.6020 -3.5995 -3.5737 -3.5731 -3.2392 -3.2371 -1.5028 -1.4997 -1.1375 -1.1347 -0.6033 -0.6008 -0.5576 -0.5572 -0.3997 -0.3995 -0.1860 -0.1853 1.2230 1.2478 1.3305 1.3475 1.4506 1.4558 1.5028 1.5122 1.7687 1.7886 1.8696 1.8786 2.1916 2.1929 2.5738 2.5768 2.8577 2.8596 2.8990 2.9001 5.7687 5.7725 6.1179 6.1201 6.5169 6.5178 6.7295 6.7301 7.2496 7.2528 8.8634 8.8637 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 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 0.1485-0.0000 ( 5473 PWs) bands (ev): -21.5509 -21.5509 -21.4764 -21.4764 -12.2346 -12.2346 -11.8667 -11.8667 -6.3215 -6.3215 -6.1372 -6.1372 -4.0902 -4.0902 -3.8733 -3.8733 -3.8277 -3.8277 -3.6036 -3.6036 -3.5407 -3.5407 -3.3660 -3.3660 -1.5385 -1.5385 -1.2591 -1.2591 -0.5588 -0.5588 -0.4782 -0.4782 -0.4250 -0.4250 -0.1828 -0.1828 1.2704 1.2704 1.3226 1.3226 1.4331 1.4331 1.4919 1.4919 1.8749 1.8749 2.0277 2.0277 2.2953 2.2953 2.7001 2.7001 2.7588 2.7588 2.8558 2.8558 5.6696 5.6696 6.0617 6.0617 6.4378 6.4378 6.7194 6.7194 7.4884 7.4884 8.7304 8.7304 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 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 0.1485 0.1493 ( 5467 PWs) bands (ev): -21.5509 -21.5509 -21.4764 -21.4764 -12.2358 -12.2358 -11.8658 -11.8658 -6.3045 -6.3045 -6.1414 -6.1412 -4.0755 -4.0741 -3.9161 -3.9154 -3.8284 -3.8283 -3.6168 -3.6136 -3.5985 -3.5979 -3.3015 -3.2995 -1.5213 -1.5195 -1.2497 -1.2478 -0.5580 -0.5580 -0.4898 -0.4874 -0.4259 -0.4259 -0.1743 -0.1742 1.2457 1.2692 1.3143 1.3300 1.4394 1.4420 1.4840 1.4883 1.8931 1.8996 2.0215 2.0220 2.2900 2.2912 2.6906 2.6917 2.7438 2.7439 2.8565 2.8583 5.7815 5.7862 6.0486 6.0523 6.4985 6.4989 6.6645 6.6648 7.4952 7.4969 8.5220 8.5221 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 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 0.2969-0.0000 ( 5500 PWs) bands (ev): -21.5276 -21.5276 -21.4991 -21.4991 -12.1136 -12.1136 -11.9724 -11.9724 -6.2954 -6.2954 -6.2250 -6.2250 -4.0390 -4.0390 -3.9472 -3.9472 -3.7584 -3.7584 -3.6724 -3.6724 -3.5328 -3.5328 -3.4676 -3.4676 -1.5302 -1.5302 -1.4380 -1.4380 -0.5369 -0.5369 -0.4876 -0.4876 -0.3019 -0.3019 -0.1976 -0.1976 1.2938 1.2938 1.3129 1.3129 1.4472 1.4472 1.4696 1.4696 2.0772 2.0772 2.3350 2.3350 2.4853 2.4853 2.5581 2.5581 2.7105 2.7105 2.7754 2.7754 5.8271 5.8271 5.8878 5.8878 6.4536 6.4536 6.5658 6.5658 7.9202 7.9202 8.3507 8.3507 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 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 0.2969 0.1493 ( 5480 PWs) bands (ev): -21.5275 -21.5275 -21.4991 -21.4991 -12.1143 -12.1143 -11.9723 -11.9723 -6.2831 -6.2830 -6.2222 -6.2222 -4.0430 -4.0418 -3.9781 -3.9778 -3.7586 -3.7586 -3.6725 -3.6724 -3.5653 -3.5637 -3.4397 -3.4391 -1.5153 -1.5153 -1.4248 -1.4239 -0.5359 -0.5359 -0.4875 -0.4875 -0.3042 -0.3028 -0.1958 -0.1952 1.2838 1.2968 1.3039 1.3087 1.4477 1.4488 1.4649 1.4658 2.0928 2.0941 2.3257 2.3285 2.4843 2.4851 2.5541 2.5572 2.7102 2.7104 2.7722 2.7722 5.8181 5.8206 5.9914 5.9920 6.4840 6.4841 6.5450 6.5451 7.9220 7.9226 8.2085 8.2093 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 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 = 0.1429-0.0000-0.0000 ( 5473 PWs) bands (ev): -21.5512 -21.5512 -21.4682 -21.4682 -12.2228 -12.2224 -11.8097 -11.8083 -6.2985 -6.2983 -6.0920 -6.0918 -4.0984 -4.0895 -3.9138 -3.9130 -3.9000 -3.8978 -3.6844 -3.6677 -3.4516 -3.4406 -3.3132 -3.3112 -1.4456 -1.4369 -1.1499 -1.1453 -0.8502 -0.8351 -0.6092 -0.5839 -0.4343 -0.4159 -0.1241 -0.1238 1.2081 1.3084 1.3442 1.3986 1.4210 1.4295 1.4929 1.5587 1.6517 1.7105 1.7898 1.8363 2.1472 2.3044 2.5590 2.5628 2.6784 2.7682 2.8403 2.8604 5.6149 5.6177 5.9599 5.9755 6.3542 6.3771 6.5259 6.5290 7.7597 7.7641 9.3661 9.3800 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 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 = 0.1429-0.0000 0.1493 ( 5476 PWs) bands (ev): -21.5512 -21.5512 -21.4682 -21.4682 -12.2241 -12.2236 -11.8087 -11.8073 -6.2819 -6.2816 -6.0963 -6.0960 -4.0835 -4.0741 -3.9573 -3.9543 -3.9077 -3.8987 -3.6968 -3.6811 -3.5006 -3.4894 -3.2484 -3.2462 -1.4238 -1.4142 -1.1410 -1.1358 -0.8524 -0.8372 -0.6098 -0.5848 -0.4481 -0.4294 -0.1149 -0.1143 1.1876 1.2826 1.3651 1.4030 1.4236 1.4245 1.4847 1.5675 1.6521 1.7055 1.8094 1.8582 2.1359 2.2927 2.5537 2.5573 2.6796 2.7686 2.8157 2.8361 5.8082 5.8122 6.0316 6.0489 6.2871 6.3093 6.4176 6.4246 7.7378 7.7424 8.9986 9.0021 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 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 = 0.1429 0.1485-0.0000 ( 5477 PWs) bands (ev): -21.5431 -21.5431 -21.4759 -21.4759 -12.1793 -12.1787 -11.8441 -11.8428 -6.2954 -6.2952 -6.1280 -6.1278 -4.1000 -4.0930 -3.9438 -3.9406 -3.8643 -3.8573 -3.6845 -3.6716 -3.4613 -3.4515 -3.3579 -3.3562 -1.4730 -1.4663 -1.2493 -1.2483 -0.8262 -0.8169 -0.6173 -0.6002 -0.3705 -0.3562 -0.1349 -0.1305 1.2203 1.3024 1.3202 1.3607 1.4412 1.4492 1.4921 1.5250 1.7898 1.8371 1.8810 1.9011 2.2892 2.4183 2.5559 2.5564 2.6905 2.7224 2.7288 2.7762 5.7112 5.7157 6.0150 6.0264 6.3017 6.3181 6.4763 6.4777 7.8871 7.8924 9.1573 9.1689 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 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 = 0.1429 0.1485 0.1493 ( 5479 PWs) bands (ev): -21.5431 -21.5431 -21.4759 -21.4759 -12.1804 -12.1798 -11.8433 -11.8421 -6.2797 -6.2795 -6.1309 -6.1306 -4.0872 -4.0800 -3.9806 -3.9780 -3.8647 -3.8575 -3.6971 -3.6839 -3.5115 -3.5010 -3.3032 -3.3013 -1.4543 -1.4470 -1.2369 -1.2346 -0.8297 -0.8208 -0.6184 -0.6013 -0.3775 -0.3631 -0.1275 -0.1233 1.2056 1.2873 1.3273 1.3649 1.4354 1.4502 1.4856 1.5271 1.7879 1.8396 1.8945 1.9234 2.2794 2.4080 2.5523 2.5547 2.6855 2.7055 2.7179 2.7756 5.8357 5.8416 6.0652 6.0773 6.2887 6.3040 6.4302 6.4349 7.8695 7.8742 8.8360 8.8425 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 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 = 0.1429 0.2969-0.0000 ( 5468 PWs) bands (ev): -21.5220 -21.5220 -21.4963 -21.4963 -12.0686 -12.0678 -11.9400 -11.9389 -6.2702 -6.2702 -6.2060 -6.2059 -4.0772 -4.0728 -4.0130 -4.0120 -3.7751 -3.7715 -3.7049 -3.7008 -3.4747 -3.4697 -3.4381 -3.4379 -1.4843 -1.4802 -1.4070 -1.4048 -0.7610 -0.7603 -0.6758 -0.6689 -0.2560 -0.2467 -0.1714 -0.1636 1.2562 1.2877 1.3205 1.3342 1.4581 1.4594 1.4776 1.4886 2.0740 2.0755 2.1011 2.1219 2.3678 2.3800 2.4060 2.4342 2.6169 2.6729 2.7293 2.7842 5.8832 5.8916 6.0445 6.0524 6.2726 6.2771 6.3887 6.3924 8.2779 8.2854 8.7532 8.7630 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 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 = 0.1429 0.2969 0.1493 ( 5478 PWs) bands (ev): -21.5220 -21.5220 -21.4963 -21.4963 -12.0692 -12.0684 -11.9398 -11.9388 -6.2592 -6.2591 -6.2031 -6.2029 -4.0767 -4.0724 -4.0339 -4.0322 -3.7763 -3.7730 -3.7071 -3.7023 -3.5077 -3.5022 -3.4208 -3.4201 -1.4676 -1.4634 -1.3906 -1.3882 -0.7642 -0.7636 -0.6768 -0.6700 -0.2565 -0.2469 -0.1688 -0.1609 1.2496 1.2850 1.3164 1.3335 1.4527 1.4577 1.4750 1.4881 2.0733 2.0847 2.1101 2.1286 2.3669 2.3771 2.4074 2.4349 2.6088 2.6658 2.7243 2.7814 5.9495 5.9590 6.0825 6.0932 6.2875 6.2934 6.3729 6.3786 8.2470 8.2540 8.5762 8.5847 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 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 = 0.2857-0.0000-0.0000 ( 5467 PWs) bands (ev): -21.5291 -21.5291 -21.4716 -21.4716 -12.0719 -12.0715 -11.7778 -11.7759 -6.2345 -6.2341 -6.0895 -6.0890 -4.1359 -4.1217 -4.0700 -4.0664 -3.9532 -3.9390 -3.7441 -3.7342 -3.4023 -3.3959 -3.3325 -3.3290 -1.3436 -1.3123 -1.2996 -1.2929 -1.1516 -1.1249 -0.8271 -0.7904 -0.3080 -0.2954 -0.0561 -0.0549 1.2481 1.2542 1.3626 1.3837 1.4707 1.4943 1.5418 1.5480 1.7087 1.7090 1.7999 1.8245 2.0853 2.2668 2.3270 2.3826 2.5288 2.6087 2.6503 2.6903 5.4822 5.4964 5.6833 5.7049 6.0490 6.0603 6.2733 6.2909 8.4633 8.4639 9.6163 9.6281 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 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 = 0.2857-0.0000 0.1493 ( 5466 PWs) bands (ev): -21.5291 -21.5291 -21.4716 -21.4716 -12.0728 -12.0724 -11.7772 -11.7753 -6.2207 -6.2202 -6.0907 -6.0901 -4.1322 -4.1189 -4.0969 -4.0950 -3.9461 -3.9325 -3.7523 -3.7433 -3.4493 -3.4443 -3.2889 -3.2869 -1.3315 -1.3024 -1.2865 -1.2819 -1.1415 -1.1163 -0.8257 -0.7889 -0.3159 -0.3037 -0.0550 -0.0528 1.2347 1.2556 1.3524 1.3707 1.4588 1.4950 1.5446 1.5513 1.7048 1.7184 1.8048 1.8423 2.0754 2.2555 2.3295 2.3857 2.5238 2.6046 2.6365 2.6775 5.6194 5.6281 5.8377 5.8593 5.9256 5.9457 6.2036 6.2230 8.4293 8.4308 9.2806 9.2887 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 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 = 0.2857 0.1485-0.0000 ( 5466 PWs) bands (ev): -21.5234 -21.5234 -21.4768 -21.4768 -12.0398 -12.0393 -11.8013 -11.7995 -6.2311 -6.2308 -6.1128 -6.1124 -4.1642 -4.1557 -4.1048 -4.1024 -3.8797 -3.8707 -3.7306 -3.7226 -3.3961 -3.3901 -3.3510 -3.3477 -1.4040 -1.3862 -1.3564 -1.3495 -1.1362 -1.1176 -0.8467 -0.8197 -0.2750 -0.2629 -0.0831 -0.0807 1.2336 1.2584 1.3476 1.3575 1.4772 1.4851 1.5299 1.5711 1.6873 1.7162 1.8830 1.9252 2.2172 2.2272 2.2997 2.3805 2.5080 2.5850 2.5908 2.6222 5.6760 5.6878 5.6923 5.7130 6.1192 6.1306 6.2708 6.2846 8.5904 8.5933 9.5294 9.5446 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 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 = 0.2857 0.1485 0.1493 ( 5462 PWs) bands (ev): -21.5234 -21.5234 -21.4768 -21.4768 -12.0406 -12.0401 -11.8009 -11.7991 -6.2188 -6.2184 -6.1128 -6.1123 -4.1580 -4.1499 -4.1257 -4.1231 -3.8784 -3.8695 -3.7386 -3.7305 -3.4364 -3.4311 -3.3224 -3.3205 -1.3934 -1.3740 -1.3410 -1.3311 -1.1320 -1.1143 -0.8454 -0.8180 -0.2805 -0.2686 -0.0801 -0.0783 1.2235 1.2617 1.3416 1.3572 1.4742 1.4771 1.5257 1.5759 1.6884 1.7174 1.8843 1.9298 2.2191 2.2271 2.3032 2.3726 2.5028 2.5699 2.5877 2.6103 5.7407 5.7431 5.8250 5.8327 6.0968 6.1037 6.2253 6.2351 8.5232 8.5266 9.2273 9.2371 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 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 = 0.2857 0.2969-0.0000 ( 5468 PWs) bands (ev): -21.5086 -21.5086 -21.4908 -21.4908 -11.9594 -11.9584 -11.8679 -11.8665 -6.2111 -6.2111 -6.1654 -6.1652 -4.1794 -4.1755 -4.1538 -4.1533 -3.7819 -3.7785 -3.7338 -3.7307 -3.3858 -3.3822 -3.3762 -3.3754 -1.4856 -1.4785 -1.4507 -1.4502 -1.0516 -1.0470 -0.9280 -0.9181 -0.2172 -0.2064 -0.1474 -0.1394 1.2317 1.2578 1.3185 1.3354 1.4748 1.4852 1.5077 1.5246 1.8029 1.8243 2.0089 2.0118 2.1379 2.1390 2.3383 2.3429 2.5112 2.5193 2.5702 2.5799 5.8157 5.8331 5.9387 5.9424 6.2122 6.2204 6.2274 6.2298 8.9000 8.9095 9.2442 9.2586 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 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 = 0.2857 0.2969 0.1493 ( 5478 PWs) bands (ev): -21.5086 -21.5086 -21.4908 -21.4908 -11.9598 -11.9589 -11.8679 -11.8665 -6.2029 -6.2027 -6.1619 -6.1617 -4.1752 -4.1716 -4.1591 -4.1574 -3.7850 -3.7816 -3.7418 -3.7382 -3.4100 -3.4065 -3.3799 -3.3788 -1.4711 -1.4611 -1.4338 -1.4277 -1.0537 -1.0495 -0.9288 -0.9183 -0.2183 -0.2076 -0.1452 -0.1374 1.2305 1.2589 1.3218 1.3369 1.4734 1.4846 1.5009 1.5253 1.8103 1.8294 2.0029 2.0183 2.1313 2.1514 2.3265 2.3375 2.5036 2.5124 2.5616 2.5750 5.8624 5.8774 5.9176 5.9262 6.2232 6.2326 6.2960 6.3060 8.7962 8.8050 9.0737 9.0854 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 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 = 0.4286-0.0000-0.0000 ( 5437 PWs) bands (ev): -21.5031 -21.5031 -21.4825 -21.4825 -11.9022 -11.9018 -11.7948 -11.7933 -6.1621 -6.1615 -6.1096 -6.1090 -4.2102 -4.2025 -4.1959 -4.1915 -3.8960 -3.8876 -3.8122 -3.8055 -3.3928 -3.3892 -3.3715 -3.3678 -1.5508 -1.5409 -1.5376 -1.5318 -0.9729 -0.9566 -0.8654 -0.8374 -0.1881 -0.1764 -0.0903 -0.0805 1.3267 1.3640 1.3884 1.4519 1.5378 1.5436 1.5942 1.6220 1.7988 1.8611 1.8970 1.9272 2.0165 2.1015 2.1751 2.2537 2.2776 2.3186 2.4026 2.4361 5.2633 5.2854 5.4135 5.4424 6.0204 6.0387 6.1522 6.1687 8.9636 8.9693 9.4152 9.4300 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 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 = 0.4286-0.0000 0.1493 ( 5443 PWs) bands (ev): -21.5031 -21.5031 -21.4825 -21.4825 -11.9027 -11.9023 -11.7947 -11.7932 -6.1529 -6.1522 -6.1060 -6.1053 -4.2155 -4.2107 -4.2080 -4.2067 -3.8908 -3.8831 -3.8151 -3.8092 -3.4161 -3.4147 -3.3594 -3.3583 -1.5458 -1.5376 -1.5290 -1.5244 -0.9577 -0.9423 -0.8565 -0.8287 -0.1911 -0.1790 -0.0932 -0.0819 1.3248 1.3457 1.3690 1.4393 1.5231 1.5418 1.5904 1.6309 1.8037 1.8648 1.9078 1.9337 2.0046 2.0964 2.1611 2.2472 2.2835 2.3233 2.4010 2.4393 5.3750 5.3860 5.4783 5.4913 6.0045 6.0164 6.1207 6.1354 8.8525 8.8564 9.1983 9.2073 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 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 = 0.4286 0.1485-0.0000 ( 5442 PWs) bands (ev): -21.5009 -21.5009 -21.4842 -21.4842 -11.8878 -11.8876 -11.8008 -11.7996 -6.1619 -6.1614 -6.1189 -6.1184 -4.2423 -4.2374 -4.2281 -4.2244 -3.8355 -3.8290 -3.7777 -3.7720 -3.3756 -3.3717 -3.3633 -3.3597 -1.6082 -1.6032 -1.5909 -1.5838 -0.9835 -0.9688 -0.8790 -0.8566 -0.1933 -0.1816 -0.1131 -0.1055 1.2922 1.3098 1.3642 1.4015 1.5026 1.5290 1.5872 1.6047 1.7385 1.8085 1.8551 1.9177 2.0808 2.1026 2.1801 2.1912 2.3131 2.3751 2.4168 2.4415 5.4514 5.4685 5.4809 5.5032 6.1215 6.1359 6.2109 6.2242 8.9941 8.9977 9.2986 9.3082 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 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 = 0.4286 0.1485 0.1493 ( 5453 PWs) bands (ev): -21.5009 -21.5009 -21.4842 -21.4842 -11.8882 -11.8880 -11.8008 -11.7996 -6.1539 -6.1534 -6.1151 -6.1145 -4.2428 -4.2394 -4.2344 -4.2308 -3.8349 -3.8285 -3.7812 -3.7757 -3.3991 -3.3969 -3.3642 -3.3625 -1.6032 -1.5971 -1.5784 -1.5724 -0.9696 -0.9558 -0.8695 -0.8473 -0.1978 -0.1859 -0.1156 -0.1071 1.2937 1.3152 1.3577 1.4036 1.5015 1.5235 1.5738 1.6051 1.7434 1.8075 1.8546 1.9185 2.0726 2.1042 2.1749 2.1945 2.3081 2.3674 2.4056 2.4334 5.5227 5.5301 5.5519 5.5629 6.1155 6.1237 6.1789 6.1873 8.9293 8.9319 9.2021 9.2096 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 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 = 0.4286 0.2969-0.0000 ( 5441 PWs) bands (ev): -21.4953 -21.4953 -21.4889 -21.4889 -11.8543 -11.8540 -11.8210 -11.8202 -6.1566 -6.1565 -6.1398 -6.1396 -4.2690 -4.2676 -4.2587 -4.2571 -3.7747 -3.7721 -3.7558 -3.7535 -3.3333 -3.3309 -3.3297 -3.3286 -1.7029 -1.7017 -1.6868 -1.6842 -0.9619 -0.9556 -0.9115 -0.9031 -0.2003 -0.1917 -0.1654 -0.1652 1.2592 1.2596 1.3147 1.3184 1.4633 1.4816 1.5388 1.5468 1.7515 1.7686 1.8199 1.8434 2.1295 2.1618 2.2207 2.2430 2.3220 2.3508 2.3761 2.3892 5.6948 5.7066 5.7377 5.7424 6.2276 6.2361 6.2538 6.2581 9.1058 9.1078 9.1940 9.2008 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 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 = 0.4286 0.2969 0.1493 ( 5464 PWs) bands (ev): -21.4953 -21.4953 -21.4890 -21.4890 -11.8546 -11.8543 -11.8211 -11.8203 -6.1507 -6.1505 -6.1354 -6.1351 -4.2649 -4.2637 -4.2556 -4.2537 -3.7823 -3.7795 -3.7663 -3.7637 -3.3474 -3.3459 -3.3444 -3.3435 -1.6954 -1.6908 -1.6743 -1.6703 -0.9531 -0.9474 -0.9039 -0.8952 -0.2023 -0.1940 -0.1663 -0.1651 1.2640 1.2757 1.3240 1.3336 1.4636 1.4778 1.5402 1.5423 1.7572 1.7733 1.8195 1.8456 2.1170 2.1441 2.2121 2.2318 2.3127 2.3420 2.3642 2.3779 5.6912 5.6965 5.7318 5.7341 6.2729 6.2780 6.3372 6.3410 8.9927 8.9954 9.0916 9.0977 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 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 3.7974 ev ! total energy = -404.38150198 Ry Harris-Foulkes estimate = -404.38150198 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.24531823 Ry hartree contribution = 149.11297607 Ry xc contribution = -134.62126136 Ry ewald contribution = -202.62789845 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CuCClO.save init_run : 4.54s CPU 2.49s WALL ( 1 calls) electrons : 126.50s CPU 66.46s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 1.68s WALL ( 1 calls) potinit : 0.16s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 102.76s CPU 53.79s WALL ( 13 calls) sum_band : 18.89s CPU 10.14s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 13 calls) v_h : 0.02s CPU 0.00s WALL ( 13 calls) v_xc : 0.20s CPU 0.10s WALL ( 13 calls) newd : 4.54s CPU 2.36s WALL ( 13 calls) mix_rho : 0.20s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.26s WALL ( 648 calls) cegterg : 97.39s CPU 51.06s WALL ( 312 calls) Called by sum_band: sum_band:bec : 4.99s CPU 2.53s WALL ( 312 calls) addusdens : 2.15s CPU 1.35s WALL ( 13 calls) Called by *egterg: h_psi : 56.36s CPU 30.00s WALL ( 1076 calls) s_psi : 7.72s CPU 3.91s WALL ( 1076 calls) g_psi : 0.14s CPU 0.06s WALL ( 740 calls) cdiaghg : 24.02s CPU 12.34s WALL ( 1028 calls) cegterg:over : 4.42s CPU 2.26s WALL ( 740 calls) cegterg:upda : 3.09s CPU 1.58s WALL ( 740 calls) cegterg:last : 1.22s CPU 0.65s WALL ( 312 calls) cdiaghg:chol : 1.28s CPU 0.70s WALL ( 1028 calls) cdiaghg:inve : 0.85s CPU 0.41s WALL ( 1028 calls) cdiaghg:para : 1.45s CPU 0.77s WALL ( 2056 calls) Called by h_psi: h_psi:vloc : 42.92s CPU 23.13s WALL ( 1076 calls) h_psi:vnl : 13.24s CPU 6.76s WALL ( 1076 calls) add_vuspsi : 7.72s CPU 3.94s WALL ( 1076 calls) General routines calbec : 7.51s CPU 3.89s WALL ( 1388 calls) fft : 0.67s CPU 0.35s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 47.84s CPU 25.76s WALL ( 259592 calls) interpolate : 0.13s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 27.55s CPU 14.64s WALL ( 260093 calls) PWSCF : 2m15.53s CPU 1m15.07s WALL This run was terminated on: 15:41:57 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=