Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:26:41 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 72 processors 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 k-point group (pool) 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 20 5 2035 887 133 Max 36 21 6 2040 912 144 Sum 2527 1475 425 146689 64905 10003 bravais-lattice index = 14 lattice parameter (alat) = 7.0298 a.u. unit-cell volume = 1489.5389 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 7.029781 celldm(2)= 1.983871 celldm(3)= 2.161290 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 1.983871 0.000000 ) a(3) = ( 0.000000 0.000000 2.161290 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.504065 -0.000000 ) b(3) = ( 0.000000 0.000000 0.462687 ) 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 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) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9919355 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0806452 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.9919355 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0806452 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9919355 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0806452 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.9919355 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0806452 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1542289), wk = 0.0370370 k( 3) = ( 0.0000000 0.1680217 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1680217 0.1542289), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1542289), wk = 0.0740741 k( 7) = ( 0.1666667 0.1680217 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1680217 0.1542289), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1542289), wk = 0.0740741 k( 11) = ( 0.3333333 0.1680217 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1680217 0.1542289), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1542289), wk = 0.0370370 k( 15) = ( -0.5000000 0.1680217 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1680217 0.1542289), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 146689 G-vectors FFT dimensions: ( 45, 80, 90) Smooth grid: 64905 G-vectors FFT dimensions: ( 32, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 256, 88) NL pseudopotentials 0.51 Mb ( 128, 260) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2037) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 256, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.70 Mb ( 260, 2, 88) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.99951, renormalised to 74.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 10.0 secs total energy = -494.62182954 Ry Harris-Foulkes estimate = -513.29499321 Ry estimated scf accuracy < 21.43700716 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 18.8 secs total energy = -503.23287163 Ry Harris-Foulkes estimate = -549.12433041 Ry estimated scf accuracy < 136.41292978 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 28.1 secs total energy = -513.44612602 Ry Harris-Foulkes estimate = -516.54980661 Ry estimated scf accuracy < 17.87088000 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 32.2 secs total energy = -513.72477855 Ry Harris-Foulkes estimate = -514.85248039 Ry estimated scf accuracy < 11.19266633 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -512.25511652 Ry Harris-Foulkes estimate = -513.81951688 Ry estimated scf accuracy < 7.41500738 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 40.2 secs total energy = -512.47015651 Ry Harris-Foulkes estimate = -512.63123393 Ry estimated scf accuracy < 2.24200080 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.4 secs total energy = -512.35847000 Ry Harris-Foulkes estimate = -512.49873113 Ry estimated scf accuracy < 1.43508110 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 48.5 secs total energy = -512.36150756 Ry Harris-Foulkes estimate = -512.38677557 Ry estimated scf accuracy < 0.60862215 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.2 total cpu time spent up to now is 52.6 secs total energy = -512.29575100 Ry Harris-Foulkes estimate = -512.37214228 Ry estimated scf accuracy < 0.43037162 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.6 secs total energy = -512.31830571 Ry Harris-Foulkes estimate = -512.32537792 Ry estimated scf accuracy < 0.01748656 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 4.0 total cpu time spent up to now is 63.9 secs total energy = -512.32575697 Ry Harris-Foulkes estimate = -512.33414186 Ry estimated scf accuracy < 0.06434552 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 1.1 total cpu time spent up to now is 67.7 secs total energy = -512.32947464 Ry Harris-Foulkes estimate = -512.32951560 Ry estimated scf accuracy < 0.00244849 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 72.3 secs total energy = -512.32877323 Ry Harris-Foulkes estimate = -512.33104116 Ry estimated scf accuracy < 0.02596950 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 76.4 secs total energy = -512.32867812 Ry Harris-Foulkes estimate = -512.32943337 Ry estimated scf accuracy < 0.00396851 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.2 total cpu time spent up to now is 80.5 secs total energy = -512.32905289 Ry Harris-Foulkes estimate = -512.32913394 Ry estimated scf accuracy < 0.00032291 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 2.8 total cpu time spent up to now is 85.6 secs total energy = -512.32910080 Ry Harris-Foulkes estimate = -512.32914425 Ry estimated scf accuracy < 0.00026126 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 1.2 total cpu time spent up to now is 89.6 secs total energy = -512.32912454 Ry Harris-Foulkes estimate = -512.32912728 Ry estimated scf accuracy < 0.00001118 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.8 total cpu time spent up to now is 96.2 secs total energy = -512.32912909 Ry Harris-Foulkes estimate = -512.32912982 Ry estimated scf accuracy < 0.00000374 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 1.2 total cpu time spent up to now is 100.2 secs total energy = -512.32912943 Ry Harris-Foulkes estimate = -512.32912945 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 3.7 total cpu time spent up to now is 107.9 secs total energy = -512.32912948 Ry Harris-Foulkes estimate = -512.32912948 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 1.1 total cpu time spent up to now is 111.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8113 PWs) bands (ev): -15.9296 -15.9296 -15.8042 -15.8042 -15.7216 -15.7216 -15.6719 -15.6719 -13.7319 -13.7319 -13.6474 -13.6474 -13.5756 -13.5756 -13.5040 -13.5040 -4.0150 -4.0150 -3.9823 -3.9823 -3.5620 -3.5620 -3.4014 -3.4014 -3.2765 -3.2765 -3.0542 -3.0542 -2.7837 -2.7837 -2.7592 -2.7592 -2.5383 -2.5383 -2.4906 -2.4906 -2.1033 -2.1033 -2.0599 -2.0599 -1.9962 -1.9962 -1.8918 -1.8918 -1.8632 -1.8632 -1.6536 -1.6536 -1.4505 -1.4505 -1.3056 -1.3056 -1.0868 -1.0868 -0.8790 -0.8790 -0.7440 -0.7440 -0.6755 -0.6755 -0.5298 -0.5298 -0.3481 -0.3481 -0.2534 -0.2534 -0.1769 -0.1769 -0.1615 -0.1615 -0.1017 -0.1017 -0.0360 -0.0360 0.0182 0.0182 0.0504 0.0504 0.2842 0.2842 0.4412 0.4412 0.9465 0.9465 5.6386 5.6386 6.9311 6.9311 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 0.9997 0.9997 0.9992 0.9992 0.9374 0.9374 0.1066 0.1066 0.0022 0.0022 0.0002 0.0002 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 0.1542 ( 8113 PWs) bands (ev): -15.8955 -15.8955 -15.8293 -15.8293 -15.7176 -15.7176 -15.6892 -15.6892 -13.7084 -13.7084 -13.6662 -13.6662 -13.5580 -13.5580 -13.5222 -13.5222 -3.9467 -3.9467 -3.9429 -3.9429 -3.5466 -3.5466 -3.3945 -3.3945 -3.3085 -3.3085 -3.1322 -3.1322 -2.8086 -2.8086 -2.7984 -2.7984 -2.5324 -2.5324 -2.5094 -2.5094 -2.0666 -2.0666 -2.0296 -2.0296 -1.9632 -1.9632 -1.9301 -1.9301 -1.9129 -1.9129 -1.7631 -1.7631 -1.3778 -1.3778 -1.1932 -1.1932 -1.0682 -1.0682 -0.9404 -0.9404 -0.9102 -0.9102 -0.5073 -0.5073 -0.4274 -0.4274 -0.3601 -0.3601 -0.3224 -0.3224 -0.1895 -0.1895 -0.1394 -0.1394 -0.0504 -0.0504 -0.0278 -0.0278 -0.0075 -0.0075 0.0488 0.0488 0.2052 0.2052 0.5388 0.5388 0.8080 0.8080 5.9799 5.9799 6.6251 6.6251 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 0.9999 0.9999 0.9958 0.9958 0.2560 0.2560 0.0615 0.0615 0.0145 0.0145 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.0000 ( 8108 PWs) bands (ev): -15.8989 -15.8989 -15.8363 -15.8363 -15.7093 -15.7093 -15.6844 -15.6844 -13.6927 -13.6927 -13.6483 -13.6483 -13.5774 -13.5774 -13.5439 -13.5439 -3.8527 -3.8527 -3.8068 -3.8068 -3.5913 -3.5913 -3.3749 -3.3749 -3.3216 -3.3216 -3.1447 -3.1447 -2.7951 -2.7951 -2.7842 -2.7842 -2.5320 -2.5320 -2.5088 -2.5088 -2.2130 -2.2130 -2.1199 -2.1199 -1.9997 -1.9997 -1.9495 -1.9495 -1.9011 -1.9011 -1.7789 -1.7789 -1.4344 -1.4344 -1.3852 -1.3852 -0.9915 -0.9915 -0.8508 -0.8508 -0.7274 -0.7274 -0.4862 -0.4862 -0.4836 -0.4836 -0.4431 -0.4431 -0.3901 -0.3901 -0.2112 -0.2112 -0.0904 -0.0904 -0.0816 -0.0816 -0.0469 -0.0469 -0.0171 -0.0171 0.0333 0.0333 0.1588 0.1588 0.6784 0.6784 0.9125 0.9125 6.1738 6.1738 6.8875 6.8875 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 0.8666 0.8666 0.7728 0.7728 0.2106 0.2106 0.0289 0.0289 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.1542 ( 8126 PWs) bands (ev): -15.8732 -15.8732 -15.8376 -15.8376 -15.7193 -15.7193 -15.7026 -15.7026 -13.6805 -13.6805 -13.6584 -13.6584 -13.5682 -13.5682 -13.5514 -13.5514 -3.8211 -3.8211 -3.7942 -3.7942 -3.5521 -3.5521 -3.4475 -3.4475 -3.2296 -3.2296 -3.1290 -3.1290 -2.7975 -2.7975 -2.7893 -2.7893 -2.5285 -2.5285 -2.5099 -2.5099 -2.3928 -2.3928 -2.3222 -2.3222 -1.9388 -1.9388 -1.9123 -1.9123 -1.8081 -1.8081 -1.7210 -1.7210 -1.3815 -1.3815 -1.3158 -1.3158 -1.0338 -1.0338 -0.8613 -0.8613 -0.7303 -0.7303 -0.6916 -0.6916 -0.5324 -0.5324 -0.4221 -0.4221 -0.3408 -0.3408 -0.2637 -0.2637 -0.0775 -0.0775 -0.0433 -0.0433 -0.0171 -0.0171 0.0117 0.0117 0.0783 0.0783 0.1383 0.1383 0.7463 0.7463 0.8689 0.8689 6.3937 6.3937 6.7635 6.7635 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 0.7164 0.7164 0.1695 0.1695 0.0290 0.0290 0.0036 0.0036 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 = 0.1667-0.0000-0.0000 ( 8113 PWs) bands (ev): -15.9053 -15.9053 -15.7927 -15.7927 -15.7108 -15.7108 -15.6626 -15.6626 -13.6796 -13.6796 -13.6243 -13.6243 -13.5439 -13.5439 -13.4806 -13.4806 -3.9334 -3.9334 -3.9202 -3.9202 -3.5791 -3.5791 -3.3886 -3.3886 -3.3267 -3.3267 -3.0645 -3.0645 -2.7940 -2.7940 -2.7593 -2.7593 -2.6134 -2.6134 -2.5285 -2.5285 -2.2380 -2.2380 -2.1867 -2.1867 -2.0951 -2.0951 -1.9939 -1.9939 -1.9809 -1.9809 -1.5763 -1.5763 -1.4387 -1.4387 -1.2908 -1.2908 -1.0757 -1.0757 -1.0301 -1.0301 -0.9714 -0.9714 -0.7238 -0.7238 -0.6648 -0.6648 -0.3589 -0.3589 -0.3184 -0.3184 -0.2245 -0.2245 -0.2001 -0.2001 -0.1629 -0.1629 -0.0601 -0.0601 -0.0029 -0.0029 0.0161 0.0161 0.2383 0.2383 0.5446 0.5446 0.8804 0.8804 6.1429 6.1429 7.0354 7.0354 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 0.9993 0.9993 0.4119 0.4119 0.0104 0.0104 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1542 ( 8102 PWs) bands (ev): -15.8743 -15.8743 -15.8149 -15.8149 -15.7065 -15.7065 -15.6792 -15.6792 -13.6629 -13.6629 -13.6349 -13.6349 -13.5296 -13.5296 -13.4976 -13.4976 -3.8968 -3.8968 -3.8801 -3.8801 -3.5338 -3.5338 -3.4018 -3.4018 -3.2958 -3.2958 -3.1380 -3.1380 -2.8278 -2.8278 -2.8130 -2.8130 -2.5936 -2.5936 -2.5527 -2.5527 -2.2089 -2.2089 -2.1664 -2.1664 -2.1168 -2.1168 -2.0603 -2.0603 -1.9124 -1.9124 -1.7420 -1.7420 -1.3659 -1.3659 -1.2124 -1.2124 -1.1476 -1.1476 -0.9664 -0.9664 -0.8213 -0.8213 -0.7991 -0.7991 -0.7245 -0.7245 -0.5703 -0.5703 -0.2562 -0.2562 -0.1674 -0.1674 -0.1395 -0.1395 -0.0846 -0.0846 -0.0596 -0.0596 -0.0369 -0.0369 -0.0079 -0.0079 0.1896 0.1896 0.6439 0.6439 0.8089 0.8089 6.3875 6.3875 6.8384 6.8384 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 0.9995 0.9995 0.9959 0.9959 0.8091 0.8091 0.4044 0.4044 0.1129 0.1129 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1680-0.0000 ( 8104 PWs) bands (ev): -15.8777 -15.8777 -15.8215 -15.8215 -15.6988 -15.6988 -15.6747 -15.6747 -13.6482 -13.6482 -13.6142 -13.6142 -13.5532 -13.5532 -13.5153 -13.5153 -3.8815 -3.8815 -3.7431 -3.7431 -3.5879 -3.5879 -3.4028 -3.4028 -3.3081 -3.3081 -3.1476 -3.1476 -2.8009 -2.8009 -2.7709 -2.7709 -2.5940 -2.5940 -2.5498 -2.5498 -2.3004 -2.3004 -2.2169 -2.2169 -2.1372 -2.1372 -2.0399 -2.0399 -1.9025 -1.9025 -1.6925 -1.6925 -1.4272 -1.4272 -1.3655 -1.3655 -1.0515 -1.0515 -1.0277 -1.0277 -0.9072 -0.9072 -0.7123 -0.7123 -0.5391 -0.5391 -0.4792 -0.4792 -0.4044 -0.4044 -0.2562 -0.2562 -0.1755 -0.1755 -0.1342 -0.1342 -0.0771 -0.0771 -0.0316 -0.0316 0.0290 0.0290 0.1708 0.1708 0.7011 0.7011 0.8697 0.8697 6.5231 6.5231 7.0190 7.0190 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 0.9997 0.9997 0.9939 0.9939 0.7102 0.7102 0.0798 0.0798 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1680 0.1542 ( 8116 PWs) bands (ev): -15.8544 -15.8544 -15.8226 -15.8226 -15.7073 -15.7073 -15.6916 -15.6916 -13.6413 -13.6413 -13.6192 -13.6192 -13.5458 -13.5458 -13.5215 -13.5215 -3.8557 -3.8557 -3.7454 -3.7454 -3.5276 -3.5276 -3.4378 -3.4378 -3.2281 -3.2281 -3.1410 -3.1410 -2.8449 -2.8449 -2.7764 -2.7764 -2.5902 -2.5902 -2.5646 -2.5646 -2.3700 -2.3700 -2.2391 -2.2391 -2.1788 -2.1788 -2.1380 -2.1380 -1.8021 -1.8021 -1.7044 -1.7044 -1.3536 -1.3536 -1.2861 -1.2861 -1.0821 -1.0821 -1.0394 -1.0394 -0.9910 -0.9910 -0.8487 -0.8487 -0.5836 -0.5836 -0.4810 -0.4810 -0.3207 -0.3207 -0.2083 -0.2083 -0.1197 -0.1197 -0.0720 -0.0720 -0.0469 -0.0469 -0.0359 -0.0359 -0.0007 -0.0007 0.1204 0.1204 0.7334 0.7334 0.8383 0.8383 6.6780 6.6780 6.9618 6.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.6282 0.6282 0.2101 0.2101 0.1057 0.1057 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8100 PWs) bands (ev): -15.8563 -15.8563 -15.7696 -15.7696 -15.6890 -15.6890 -15.6438 -15.6438 -13.5757 -13.5757 -13.5617 -13.5617 -13.4798 -13.4798 -13.4425 -13.4425 -3.8364 -3.8364 -3.8272 -3.8272 -3.5441 -3.5441 -3.5285 -3.5285 -3.3858 -3.3858 -3.0902 -3.0902 -2.8535 -2.8535 -2.7477 -2.7477 -2.6634 -2.6634 -2.6417 -2.6417 -2.5579 -2.5579 -2.4892 -2.4892 -2.3342 -2.3342 -2.2272 -2.2272 -1.7827 -1.7827 -1.5582 -1.5582 -1.5268 -1.5268 -1.4571 -1.4571 -1.3877 -1.3877 -1.2453 -1.2453 -0.8488 -0.8488 -0.6869 -0.6869 -0.6668 -0.6668 -0.6305 -0.6305 -0.3292 -0.3292 -0.3259 -0.3259 -0.2632 -0.2632 -0.2194 -0.2194 -0.1979 -0.1979 -0.0480 -0.0480 -0.0431 -0.0431 0.2435 0.2435 0.7403 0.7403 0.7723 0.7723 6.9402 6.9402 7.0335 7.0335 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 0.9999 0.9999 0.2239 0.2239 0.1679 0.1679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1542 ( 8102 PWs) bands (ev): -15.8318 -15.8318 -15.7862 -15.7862 -15.6839 -15.6839 -15.6589 -15.6589 -13.5685 -13.5685 -13.5616 -13.5616 -13.4735 -13.4735 -13.4547 -13.4547 -3.8288 -3.8288 -3.8260 -3.8260 -3.4782 -3.4782 -3.4651 -3.4651 -3.3024 -3.3024 -3.1630 -3.1630 -2.8878 -2.8878 -2.8408 -2.8408 -2.6812 -2.6812 -2.6384 -2.6384 -2.5090 -2.5090 -2.4417 -2.4417 -2.3734 -2.3734 -2.2885 -2.2885 -1.8591 -1.8591 -1.7542 -1.7542 -1.4118 -1.4118 -1.3789 -1.3789 -1.3300 -1.3300 -1.1516 -1.1516 -1.1269 -1.1269 -0.8586 -0.8586 -0.5432 -0.5432 -0.5161 -0.5161 -0.2905 -0.2905 -0.2476 -0.2476 -0.2137 -0.2137 -0.1765 -0.1765 -0.1330 -0.1330 -0.0875 -0.0875 -0.0517 -0.0517 0.1417 0.1417 0.7435 0.7435 0.7592 0.7592 7.0153 7.0153 7.0598 7.0598 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 0.9997 0.9997 0.9933 0.9933 0.8406 0.8406 0.2740 0.2740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1680-0.0000 ( 8105 PWs) bands (ev): -15.8351 -15.8351 -15.7917 -15.7917 -15.6778 -15.6778 -15.6552 -15.6552 -13.5637 -13.5637 -13.5293 -13.5293 -13.5046 -13.5046 -13.4626 -13.4626 -3.9206 -3.9206 -3.8168 -3.8168 -3.5402 -3.5402 -3.5036 -3.5036 -3.3139 -3.3139 -3.1644 -3.1644 -2.8217 -2.8217 -2.7598 -2.7598 -2.6380 -2.6380 -2.6213 -2.6213 -2.4913 -2.4913 -2.4139 -2.4139 -2.3566 -2.3566 -2.2118 -2.2118 -1.7289 -1.7289 -1.5695 -1.5695 -1.5632 -1.5632 -1.5290 -1.5290 -1.3911 -1.3911 -1.3010 -1.3010 -0.8919 -0.8919 -0.8472 -0.8472 -0.5255 -0.5255 -0.4974 -0.4974 -0.3729 -0.3729 -0.3519 -0.3519 -0.2689 -0.2689 -0.1515 -0.1515 -0.1339 -0.1339 -0.0680 -0.0680 -0.0579 -0.0579 0.1566 0.1566 0.6364 0.6364 0.7676 0.7676 6.8515 6.8515 7.0949 7.0949 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 0.9983 0.9983 0.9938 0.9938 0.5569 0.5569 0.3742 0.3742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1680 0.1542 ( 8094 PWs) bands (ev): -15.8167 -15.8167 -15.7926 -15.7926 -15.6831 -15.6831 -15.6693 -15.6693 -13.5602 -13.5602 -13.5288 -13.5288 -13.5022 -13.5022 -13.4677 -13.4677 -3.9153 -3.9153 -3.8123 -3.8123 -3.4964 -3.4964 -3.4560 -3.4560 -3.2504 -3.2504 -3.1730 -3.1730 -2.8132 -2.8132 -2.7772 -2.7772 -2.6501 -2.6501 -2.6176 -2.6176 -2.5204 -2.5204 -2.4699 -2.4699 -2.4073 -2.4073 -2.2767 -2.2767 -1.8094 -1.8094 -1.6813 -1.6813 -1.5546 -1.5546 -1.4194 -1.4194 -1.2718 -1.2718 -1.1839 -1.1839 -1.0043 -1.0043 -0.9286 -0.9286 -0.6712 -0.6712 -0.4353 -0.4353 -0.3541 -0.3541 -0.2797 -0.2797 -0.2055 -0.2055 -0.1856 -0.1856 -0.1063 -0.1063 -0.0948 -0.0948 0.0055 0.0055 0.0960 0.0960 0.6871 0.6871 0.7508 0.7508 6.9185 6.9185 7.1389 7.1389 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 0.9999 0.9999 0.9545 0.9545 0.9002 0.9002 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8132 PWs) bands (ev): -15.8316 -15.8316 -15.7580 -15.7580 -15.6780 -15.6780 -15.6344 -15.6344 -13.5502 -13.5502 -13.4796 -13.4796 -13.4475 -13.4475 -13.4443 -13.4443 -3.8644 -3.8644 -3.8391 -3.8391 -3.6202 -3.6202 -3.4572 -3.4572 -3.4027 -3.4027 -3.1034 -3.1034 -2.9047 -2.9047 -2.8641 -2.8641 -2.7435 -2.7435 -2.6996 -2.6996 -2.6373 -2.6373 -2.5524 -2.5524 -2.2684 -2.2684 -2.2174 -2.2174 -1.8834 -1.8834 -1.7799 -1.7799 -1.6693 -1.6693 -1.4319 -1.4319 -1.3579 -1.3579 -1.2009 -1.2009 -0.8825 -0.8825 -0.7705 -0.7705 -0.6951 -0.6951 -0.4478 -0.4478 -0.3797 -0.3797 -0.3486 -0.3486 -0.3452 -0.3452 -0.3251 -0.3251 -0.1962 -0.1962 -0.1227 -0.1227 -0.0519 -0.0519 0.2819 0.2819 0.7448 0.7448 0.8128 0.8128 6.7429 6.7429 7.4556 7.4556 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 0.9999 0.9999 0.9859 0.9859 0.2772 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1542 ( 8100 PWs) bands (ev): -15.8105 -15.8105 -15.7719 -15.7719 -15.6724 -15.6724 -15.6487 -15.6487 -13.5328 -13.5328 -13.4975 -13.4975 -13.4461 -13.4461 -13.4445 -13.4445 -3.8541 -3.8541 -3.8414 -3.8414 -3.5244 -3.5244 -3.4239 -3.4239 -3.3244 -3.3244 -3.1785 -3.1785 -2.8731 -2.8731 -2.8622 -2.8622 -2.7913 -2.7913 -2.7579 -2.7579 -2.6166 -2.6166 -2.5343 -2.5343 -2.3414 -2.3414 -2.3010 -2.3010 -1.9056 -1.9056 -1.8855 -1.8855 -1.5822 -1.5822 -1.4545 -1.4545 -1.3788 -1.3788 -1.1946 -1.1946 -1.0772 -1.0772 -0.8023 -0.8023 -0.4540 -0.4540 -0.3813 -0.3813 -0.3175 -0.3175 -0.3093 -0.3093 -0.2680 -0.2680 -0.2185 -0.2185 -0.1826 -0.1826 -0.1773 -0.1773 -0.0772 -0.0772 0.1455 0.1455 0.7298 0.7298 0.7595 0.7595 6.9464 6.9464 7.3081 7.3081 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 0.9998 0.9998 0.9997 0.9997 0.7111 0.7111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1680 0.0000 ( 8098 PWs) bands (ev): -15.8136 -15.8136 -15.7768 -15.7768 -15.6672 -15.6672 -15.6454 -15.6454 -13.5253 -13.5253 -13.4808 -13.4808 -13.4628 -13.4628 -13.4519 -13.4519 -3.9477 -3.9477 -3.9362 -3.9362 -3.5888 -3.5888 -3.5112 -3.5112 -3.3343 -3.3343 -3.1795 -3.1795 -2.8212 -2.8212 -2.7931 -2.7931 -2.6685 -2.6685 -2.6412 -2.6412 -2.5682 -2.5682 -2.5313 -2.5313 -2.2972 -2.2972 -2.1591 -2.1591 -1.8591 -1.8591 -1.8147 -1.8147 -1.6444 -1.6444 -1.5137 -1.5137 -1.3757 -1.3757 -1.2644 -1.2644 -0.9480 -0.9480 -0.7971 -0.7971 -0.5247 -0.5247 -0.4011 -0.4011 -0.3915 -0.3915 -0.3638 -0.3638 -0.2974 -0.2974 -0.1974 -0.1974 -0.1322 -0.1322 -0.1220 -0.1220 -0.1148 -0.1148 0.1393 0.1393 0.6083 0.6083 0.6791 0.6791 6.7544 6.7544 7.1454 7.1454 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 0.9999 0.9999 0.9930 0.9930 0.9852 0.9852 0.9750 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1680 0.1542 ( 8090 PWs) bands (ev): -15.7979 -15.7979 -15.7776 -15.7776 -15.6709 -15.6709 -15.6581 -15.6581 -13.5124 -13.5124 -13.4881 -13.4881 -13.4635 -13.4635 -13.4561 -13.4561 -3.9463 -3.9463 -3.9400 -3.9400 -3.5125 -3.5125 -3.4627 -3.4627 -3.2744 -3.2744 -3.1967 -3.1967 -2.8048 -2.8048 -2.7753 -2.7753 -2.6998 -2.6998 -2.6587 -2.6587 -2.5647 -2.5647 -2.5223 -2.5223 -2.4547 -2.4547 -2.3436 -2.3436 -1.8561 -1.8561 -1.8382 -1.8382 -1.5317 -1.5317 -1.4704 -1.4704 -1.2872 -1.2872 -1.1888 -1.1888 -1.0121 -1.0121 -0.8846 -0.8846 -0.6049 -0.6049 -0.5360 -0.5360 -0.3738 -0.3738 -0.3380 -0.3380 -0.2440 -0.2440 -0.2186 -0.2186 -0.1441 -0.1441 -0.0976 -0.0976 0.0107 0.0107 0.0799 0.0799 0.6688 0.6688 0.6956 0.6956 6.8955 6.8955 7.0999 7.0999 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 0.9970 0.9970 0.9170 0.9170 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0649 ev ! total energy = -512.32912948 Ry Harris-Foulkes estimate = -512.32912948 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.79615107 Ry hartree contribution = 174.40609915 Ry xc contribution = -159.76169481 Ry ewald contribution = -270.17533770 Ry smearing contrib. (-TS) = -0.00204506 Ry convergence has been achieved in 21 iterations Writing output data file CuxClOx2.save init_run : 2.03s CPU 2.20s WALL ( 1 calls) electrons : 105.18s CPU 106.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 1.71s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 87.04s CPU 88.32s WALL ( 21 calls) sum_band : 15.57s CPU 15.77s WALL ( 21 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.14s CPU 0.14s WALL ( 22 calls) newd : 2.25s CPU 2.29s WALL ( 22 calls) mix_rho : 0.15s CPU 0.13s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 688 calls) cegterg : 84.40s CPU 85.44s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.43s WALL ( 336 calls) addusdens : 1.30s CPU 1.30s WALL ( 21 calls) Called by *egterg: h_psi : 52.66s CPU 53.57s WALL ( 1034 calls) s_psi : 3.35s CPU 3.39s WALL ( 1034 calls) g_psi : 0.05s CPU 0.06s WALL ( 682 calls) cdiaghg : 21.43s CPU 21.51s WALL ( 1018 calls) cegterg:over : 3.11s CPU 3.10s WALL ( 682 calls) cegterg:upda : 1.80s CPU 1.74s WALL ( 682 calls) cegterg:last : 1.12s CPU 1.15s WALL ( 368 calls) cdiaghg:chol : 0.78s CPU 0.82s WALL ( 1018 calls) cdiaghg:inve : 0.56s CPU 0.51s WALL ( 1018 calls) cdiaghg:para : 1.36s CPU 1.35s WALL ( 2036 calls) Called by h_psi: h_psi:vloc : 44.58s CPU 45.51s WALL ( 1034 calls) h_psi:vnl : 7.98s CPU 7.95s WALL ( 1034 calls) add_vuspsi : 4.06s CPU 4.02s WALL ( 1034 calls) General routines calbec : 5.44s CPU 5.51s WALL ( 1370 calls) fft : 0.38s CPU 0.42s WALL ( 666 calls) ffts : 0.06s CPU 0.05s WALL ( 172 calls) fftw : 51.99s CPU 53.07s WALL ( 348792 calls) interpolate : 0.16s CPU 0.17s WALL ( 172 calls) Parallel routines fft_scatter : 41.59s CPU 42.51s WALL ( 349630 calls) PWSCF : 1m53.07s CPU 1m56.81s WALL This run was terminated on: 6:28:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=