Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:24 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 55 31 8 2324 972 142 Max 56 32 9 2329 994 149 Sum 4021 2245 637 167535 70721 10489 bravais-lattice index = 14 lattice parameter (alat) = 13.3357 a.u. unit-cell volume = 1676.9810 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 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)= 13.335656 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /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 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Fe 8.00 55.84500 Fe( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 167535 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 246, 100) NL pseudopotentials 0.51 Mb ( 123, 270) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2327) G-vector shells 0.01 Mb ( 744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 246, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.82 Mb ( 270, 2, 100) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 83.99871, renormalised to 84.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 15.6 secs total energy = -500.68600495 Ry Harris-Foulkes estimate = -504.27079126 Ry estimated scf accuracy < 4.54167947 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.4 secs total energy = -500.48996717 Ry Harris-Foulkes estimate = -507.35253011 Ry estimated scf accuracy < 18.94478485 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 4.4 total cpu time spent up to now is 33.5 secs total energy = -501.81196817 Ry Harris-Foulkes estimate = -505.72223779 Ry estimated scf accuracy < 20.16766239 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.8 secs total energy = -502.43213757 Ry Harris-Foulkes estimate = -503.91534898 Ry estimated scf accuracy < 7.17016936 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 1.8 total cpu time spent up to now is 48.7 secs total energy = -503.07462369 Ry Harris-Foulkes estimate = -503.34381106 Ry estimated scf accuracy < 2.35695762 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.5 total cpu time spent up to now is 54.8 secs total energy = -502.78730302 Ry Harris-Foulkes estimate = -503.30991839 Ry estimated scf accuracy < 4.87039854 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 61.9 secs total energy = -503.07573896 Ry Harris-Foulkes estimate = -503.32195705 Ry estimated scf accuracy < 3.93477876 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 68.4 secs total energy = -503.19248466 Ry Harris-Foulkes estimate = -503.22098654 Ry estimated scf accuracy < 0.31888496 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.9 total cpu time spent up to now is 75.7 secs total energy = -503.19193876 Ry Harris-Foulkes estimate = -503.20101905 Ry estimated scf accuracy < 0.10898224 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.5 total cpu time spent up to now is 82.7 secs total energy = -503.12728283 Ry Harris-Foulkes estimate = -503.21134067 Ry estimated scf accuracy < 1.13071237 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 91.0 secs total energy = -503.20000212 Ry Harris-Foulkes estimate = -503.21163275 Ry estimated scf accuracy < 0.45800213 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 97.9 secs total energy = -503.20052829 Ry Harris-Foulkes estimate = -503.20268786 Ry estimated scf accuracy < 0.18916536 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -503.19497851 Ry Harris-Foulkes estimate = -503.20070136 Ry estimated scf accuracy < 0.15857632 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.2 secs total energy = -503.19068245 Ry Harris-Foulkes estimate = -503.19664536 Ry estimated scf accuracy < 0.20408232 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.8 secs total energy = -503.18492354 Ry Harris-Foulkes estimate = -503.19222388 Ry estimated scf accuracy < 0.08375961 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.2 secs total energy = -503.18616505 Ry Harris-Foulkes estimate = -503.18830885 Ry estimated scf accuracy < 0.02087545 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 4.3 total cpu time spent up to now is 134.0 secs total energy = -503.18661630 Ry Harris-Foulkes estimate = -503.18708563 Ry estimated scf accuracy < 0.02579497 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 140.7 secs total energy = -503.18623963 Ry Harris-Foulkes estimate = -503.18669465 Ry estimated scf accuracy < 0.01196778 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.2 total cpu time spent up to now is 147.8 secs total energy = -503.18592291 Ry Harris-Foulkes estimate = -503.18628039 Ry estimated scf accuracy < 0.00944424 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 1.3 total cpu time spent up to now is 154.7 secs total energy = -503.18571811 Ry Harris-Foulkes estimate = -503.18595918 Ry estimated scf accuracy < 0.00586500 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 3.2 total cpu time spent up to now is 163.4 secs total energy = -503.18565608 Ry Harris-Foulkes estimate = -503.18576530 Ry estimated scf accuracy < 0.00254485 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 7.5 total cpu time spent up to now is 174.4 secs total energy = -503.18561372 Ry Harris-Foulkes estimate = -503.18568443 Ry estimated scf accuracy < 0.00042290 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 5.0 total cpu time spent up to now is 185.1 secs total energy = -503.18564468 Ry Harris-Foulkes estimate = -503.18564246 Ry estimated scf accuracy < 0.00000487 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 4.5 total cpu time spent up to now is 197.1 secs total energy = -503.18564590 Ry Harris-Foulkes estimate = -503.18564698 Ry estimated scf accuracy < 0.00001900 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 203.7 secs total energy = -503.18564377 Ry Harris-Foulkes estimate = -503.18564595 Ry estimated scf accuracy < 0.00001407 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 210.6 secs total energy = -503.18564325 Ry Harris-Foulkes estimate = -503.18564405 Ry estimated scf accuracy < 0.00000573 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 217.5 secs total energy = -503.18564277 Ry Harris-Foulkes estimate = -503.18564336 Ry estimated scf accuracy < 0.00000206 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 224.6 secs total energy = -503.18564291 Ry Harris-Foulkes estimate = -503.18564294 Ry estimated scf accuracy < 0.00000010 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.5 total cpu time spent up to now is 233.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -15.9411 -15.9411 -15.5060 -15.5060 -15.5035 -15.5035 -15.5035 -15.5035 -15.3721 -15.3721 -15.3721 -15.3721 -8.1325 -8.1325 -5.7903 -5.7903 -5.7903 -5.7903 -5.5510 -5.5510 -5.5136 -5.5136 -5.5136 -5.5136 -5.4510 -5.4510 -3.6338 -3.6338 -3.6338 -3.6338 -3.5758 -3.5758 -3.3468 -3.3468 -3.3468 -3.3468 -2.4106 -2.4106 -2.3606 -2.3606 -2.3606 -2.3606 -1.8114 -1.8114 -1.8114 -1.8114 -1.6996 -1.6996 -1.3678 -1.3678 -1.3678 -1.3678 -1.3608 -1.3608 -1.2537 -1.2537 -1.2401 -1.2401 -1.2401 -1.2401 -0.6252 -0.6252 -0.6175 -0.6175 -0.6175 -0.6175 0.0971 0.0971 0.0971 0.0971 0.3654 0.3654 0.3654 0.3654 0.3671 0.3671 0.9930 0.9930 0.9930 0.9930 1.0782 1.0782 1.2248 1.2248 1.2248 1.2248 1.4817 1.4817 5.6872 5.6872 5.6872 5.6872 5.7573 5.7573 5.7573 5.7573 5.7591 5.7591 6.3484 6.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 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 0.3062 ( 8841 PWs) bands (ev): -15.9026 -15.9026 -15.5507 -15.5507 -15.4912 -15.4912 -15.4896 -15.4896 -15.3874 -15.3874 -15.3873 -15.3873 -7.9309 -7.9309 -6.3987 -6.3987 -5.8400 -5.8400 -5.8366 -5.8363 -5.4176 -5.4176 -5.3967 -5.3964 -4.6297 -4.6297 -3.6267 -3.6267 -3.5722 -3.5651 -3.5107 -3.5107 -3.3154 -3.3154 -3.3079 -3.2984 -2.6353 -2.6353 -2.5973 -2.5962 -2.5087 -2.5087 -2.1298 -2.1254 -2.1246 -2.1246 -2.0739 -2.0739 -1.2777 -1.2777 -1.2725 -1.2611 -1.2580 -1.2580 -1.1228 -1.1086 -1.0818 -1.0818 -0.9795 -0.9795 -0.7349 -0.7349 -0.6216 -0.6216 -0.6180 -0.6157 0.1026 0.1039 0.1159 0.1159 0.3663 0.3663 0.3837 0.3837 0.3846 0.3870 1.0306 1.0306 1.0630 1.0637 1.1292 1.1292 1.3616 1.3616 1.3689 1.3703 1.7488 1.7488 5.6220 5.6220 5.6347 5.6347 5.7572 5.7572 5.8441 5.8446 5.8650 5.8650 6.2331 6.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9333 0.9333 0.8908 0.8802 0.0000 0.0000 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 0.0000-0.6124 ( 8802 PWs) bands (ev): -15.8504 -15.8504 -15.6107 -15.6107 -15.4709 -15.4709 -15.4694 -15.4694 -15.4090 -15.4090 -15.4087 -15.4087 -7.5556 -7.5556 -7.0166 -7.0166 -5.8697 -5.8697 -5.8650 -5.8650 -5.3100 -5.3100 -5.2907 -5.2907 -4.1403 -4.1403 -3.7048 -3.7048 -3.5263 -3.5263 -3.4656 -3.4656 -3.0578 -3.0578 -3.0578 -3.0578 -3.0377 -3.0377 -2.9925 -2.9925 -2.6554 -2.6554 -2.3839 -2.3839 -2.3809 -2.3809 -2.3256 -2.3256 -1.1662 -1.1662 -1.1410 -1.1410 -1.1162 -1.1162 -0.9989 -0.9989 -0.9740 -0.9740 -0.9220 -0.9220 -0.8155 -0.8155 -0.7014 -0.7014 -0.6935 -0.6935 0.1091 0.1091 0.1323 0.1323 0.3676 0.3676 0.4000 0.4000 0.4061 0.4061 1.0582 1.0582 1.1331 1.1331 1.1878 1.1878 1.5153 1.5153 1.5265 1.5265 2.0376 2.0376 5.5416 5.5416 5.5569 5.5569 5.7892 5.7892 6.0795 6.0795 6.0842 6.0843 6.1007 6.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8841 PWs) bands (ev): -15.9026 -15.9026 -15.5507 -15.5507 -15.4912 -15.4912 -15.4896 -15.4896 -15.3874 -15.3874 -15.3873 -15.3873 -7.9309 -7.9309 -6.3987 -6.3987 -5.8400 -5.8400 -5.8366 -5.8363 -5.4176 -5.4176 -5.3967 -5.3964 -4.6297 -4.6297 -3.6267 -3.6267 -3.5722 -3.5651 -3.5107 -3.5107 -3.3154 -3.3154 -3.3079 -3.2984 -2.6353 -2.6353 -2.5973 -2.5962 -2.5087 -2.5087 -2.1298 -2.1254 -2.1246 -2.1246 -2.0739 -2.0739 -1.2777 -1.2777 -1.2725 -1.2611 -1.2580 -1.2580 -1.1228 -1.1086 -1.0818 -1.0818 -0.9795 -0.9795 -0.7349 -0.7349 -0.6216 -0.6216 -0.6180 -0.6157 0.1026 0.1039 0.1159 0.1159 0.3663 0.3663 0.3837 0.3837 0.3846 0.3870 1.0306 1.0306 1.0630 1.0637 1.1292 1.1292 1.3616 1.3616 1.3689 1.3703 1.7488 1.7488 5.6220 5.6220 5.6347 5.6347 5.7572 5.7572 5.8441 5.8446 5.8650 5.8650 6.2331 6.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9333 0.9333 0.8908 0.8802 0.0000 0.0000 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 0.2887 0.2041 ( 8868 PWs) bands (ev): -15.8921 -15.8921 -15.5213 -15.5213 -15.5069 -15.5069 -15.5053 -15.5053 -15.4153 -15.4153 -15.3711 -15.3711 -7.8942 -7.8942 -6.4844 -6.4844 -5.7914 -5.7914 -5.6505 -5.6505 -5.4843 -5.4843 -5.4592 -5.4592 -4.6630 -4.6630 -3.6520 -3.6520 -3.5045 -3.5045 -3.4573 -3.4573 -3.3459 -3.3459 -3.3307 -3.3307 -2.9357 -2.9357 -2.5751 -2.5751 -2.5335 -2.5335 -2.1568 -2.1568 -2.1385 -2.1385 -1.7917 -1.7917 -1.4176 -1.4176 -1.3547 -1.3547 -1.3502 -1.3502 -1.0160 -1.0160 -0.9786 -0.9786 -0.9356 -0.9356 -0.6664 -0.6664 -0.6537 -0.6537 -0.6256 -0.6256 0.1107 0.1107 0.1169 0.1169 0.3745 0.3745 0.3813 0.3813 0.3943 0.3943 0.9972 0.9972 1.1576 1.1576 1.2036 1.2036 1.2280 1.2280 1.4378 1.4378 1.8257 1.8257 5.5058 5.5058 5.7248 5.7248 5.7844 5.7844 5.9012 5.9012 5.9194 5.9194 6.2823 6.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0492 0.0492 0.0000 0.0000 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 0.2887-0.7144 ( 8834 PWs) bands (ev): -15.8434 -15.8434 -15.5769 -15.5769 -15.4928 -15.4928 -15.4903 -15.4903 -15.4329 -15.4329 -15.3859 -15.3859 -7.5995 -7.5995 -6.9360 -6.9359 -5.8341 -5.8341 -5.6934 -5.6932 -5.3544 -5.3544 -5.3165 -5.3165 -4.4480 -4.4471 -3.6819 -3.6675 -3.5011 -3.4826 -3.4036 -3.3995 -3.2379 -3.2360 -3.1830 -3.1820 -3.1142 -3.1137 -2.9203 -2.9177 -2.8012 -2.7930 -2.2705 -2.2698 -2.2197 -2.2152 -2.1121 -2.1120 -1.3156 -1.3123 -1.2600 -1.2581 -1.2269 -1.2127 -0.9468 -0.9442 -0.9129 -0.9128 -0.8767 -0.8601 -0.7858 -0.7814 -0.6449 -0.6430 -0.6046 -0.6028 0.1195 0.1202 0.1294 0.1362 0.3813 0.3825 0.3928 0.3991 0.4088 0.4105 1.0509 1.0577 1.2439 1.2460 1.2978 1.3017 1.3733 1.3739 1.4285 1.4287 2.1083 2.1085 5.4722 5.4748 5.6525 5.6530 5.8659 5.8696 6.0566 6.0772 6.1460 6.1473 6.1787 6.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9991 0.8549 0.8498 0.0925 0.0914 0.0000 0.0000 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 0.2887-0.4082 ( 8822 PWs) bands (ev): -15.8577 -15.8576 -15.5768 -15.5768 -15.5081 -15.5081 -15.4702 -15.4702 -15.4088 -15.4088 -15.3975 -15.3975 -7.6690 -7.6690 -6.8539 -6.8539 -5.8678 -5.8677 -5.7201 -5.7200 -5.4181 -5.4181 -5.2985 -5.2985 -4.3623 -4.3609 -3.6520 -3.6429 -3.5478 -3.5335 -3.4222 -3.4083 -3.2561 -3.2446 -3.2306 -3.2240 -2.9845 -2.9833 -2.8716 -2.8662 -2.6584 -2.6468 -2.3615 -2.3595 -2.2069 -2.2040 -2.1394 -2.1382 -1.2860 -1.2745 -1.2672 -1.2639 -1.1417 -1.1396 -0.9861 -0.9825 -0.9598 -0.9513 -0.8851 -0.8793 -0.8594 -0.8589 -0.7481 -0.7473 -0.4997 -0.4964 0.1156 0.1167 0.1252 0.1328 0.3781 0.3801 0.3925 0.3940 0.3983 0.4050 1.0955 1.1169 1.1374 1.1504 1.2131 1.2222 1.3416 1.3419 1.5189 1.5192 2.0192 2.0199 5.5399 5.5399 5.5935 5.5983 5.8467 5.8478 5.9838 5.9968 6.0383 6.0386 6.1154 6.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9835 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8802 PWs) bands (ev): -15.8504 -15.8504 -15.6107 -15.6107 -15.4709 -15.4709 -15.4694 -15.4694 -15.4090 -15.4090 -15.4087 -15.4087 -7.5556 -7.5556 -7.0166 -7.0166 -5.8697 -5.8697 -5.8650 -5.8650 -5.3100 -5.3100 -5.2907 -5.2907 -4.1403 -4.1403 -3.7048 -3.7048 -3.5263 -3.5263 -3.4656 -3.4656 -3.0578 -3.0578 -3.0578 -3.0578 -3.0377 -3.0377 -2.9925 -2.9925 -2.6554 -2.6554 -2.3839 -2.3839 -2.3809 -2.3809 -2.3256 -2.3256 -1.1662 -1.1662 -1.1410 -1.1410 -1.1162 -1.1162 -0.9989 -0.9989 -0.9740 -0.9740 -0.9220 -0.9220 -0.8155 -0.8155 -0.7014 -0.7014 -0.6935 -0.6935 0.1091 0.1091 0.1323 0.1323 0.3676 0.3676 0.4000 0.4000 0.4061 0.4061 1.0582 1.0582 1.1331 1.1331 1.1878 1.1878 1.5153 1.5153 1.5265 1.5265 2.0376 2.0376 5.5416 5.5416 5.5569 5.5569 5.7892 5.7892 6.0795 6.0795 6.0842 6.0842 6.1007 6.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8834 PWs) bands (ev): -15.8434 -15.8434 -15.5769 -15.5769 -15.4928 -15.4928 -15.4903 -15.4903 -15.4329 -15.4329 -15.3859 -15.3859 -7.5995 -7.5995 -6.9360 -6.9359 -5.8341 -5.8341 -5.6934 -5.6932 -5.3544 -5.3544 -5.3165 -5.3165 -4.4480 -4.4471 -3.6819 -3.6675 -3.5011 -3.4826 -3.4036 -3.3995 -3.2379 -3.2360 -3.1830 -3.1820 -3.1142 -3.1137 -2.9203 -2.9177 -2.8012 -2.7930 -2.2705 -2.2698 -2.2197 -2.2152 -2.1121 -2.1120 -1.3156 -1.3123 -1.2601 -1.2581 -1.2269 -1.2127 -0.9468 -0.9442 -0.9129 -0.9128 -0.8767 -0.8601 -0.7858 -0.7814 -0.6449 -0.6430 -0.6046 -0.6028 0.1195 0.1202 0.1294 0.1362 0.3813 0.3825 0.3928 0.3991 0.4088 0.4105 1.0509 1.0577 1.2439 1.2460 1.2978 1.3017 1.3733 1.3739 1.4285 1.4287 2.1083 2.1085 5.4722 5.4748 5.6525 5.6530 5.8659 5.8697 6.0566 6.0772 6.1460 6.1473 6.1786 6.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9991 0.8549 0.8498 0.0925 0.0914 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 8904 PWs) bands (ev): -15.8353 -15.8353 -15.5122 -15.5122 -15.5086 -15.5086 -15.5071 -15.5071 -15.4922 -15.4922 -15.3700 -15.3700 -7.6351 -7.6351 -6.8621 -6.8621 -5.7925 -5.7925 -5.4255 -5.4255 -5.3997 -5.3997 -5.2975 -5.2975 -4.8892 -4.8892 -3.6917 -3.6917 -3.3492 -3.3492 -3.3081 -3.3081 -3.3021 -3.3021 -3.2830 -3.2830 -3.2245 -3.2245 -2.9518 -2.9518 -2.9262 -2.9262 -2.1720 -2.1720 -2.1633 -2.1633 -1.8035 -1.8035 -1.4678 -1.4678 -1.4028 -1.4028 -1.3989 -1.3989 -0.8700 -0.8700 -0.8168 -0.8168 -0.7586 -0.7586 -0.7484 -0.7484 -0.6312 -0.6312 -0.5134 -0.5134 0.1238 0.1238 0.1348 0.1348 0.3862 0.3862 0.3968 0.3968 0.4198 0.4198 0.9931 0.9931 1.2211 1.2211 1.3218 1.3218 1.3767 1.3767 1.4234 1.4234 2.1918 2.1918 5.3996 5.3996 5.7711 5.7711 5.8735 5.8735 6.1744 6.1744 6.3018 6.3018 6.3215 6.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.8213 0.8213 0.1292 0.1292 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 8834 PWs) bands (ev): -15.8434 -15.8434 -15.5769 -15.5769 -15.4928 -15.4928 -15.4903 -15.4903 -15.4329 -15.4329 -15.3859 -15.3859 -7.5995 -7.5995 -6.9360 -6.9359 -5.8341 -5.8341 -5.6934 -5.6932 -5.3544 -5.3544 -5.3165 -5.3165 -4.4480 -4.4471 -3.6819 -3.6675 -3.5011 -3.4826 -3.4036 -3.3995 -3.2379 -3.2360 -3.1830 -3.1820 -3.1142 -3.1137 -2.9203 -2.9177 -2.8012 -2.7930 -2.2705 -2.2698 -2.2197 -2.2152 -2.1121 -2.1120 -1.3156 -1.3123 -1.2601 -1.2581 -1.2269 -1.2127 -0.9468 -0.9442 -0.9129 -0.9128 -0.8766 -0.8601 -0.7858 -0.7814 -0.6449 -0.6430 -0.6046 -0.6028 0.1195 0.1202 0.1294 0.1362 0.3813 0.3825 0.3928 0.3991 0.4088 0.4105 1.0509 1.0577 1.2439 1.2460 1.2978 1.3017 1.3733 1.3739 1.4285 1.4287 2.1083 2.1085 5.4722 5.4748 5.6525 5.6530 5.8659 5.8697 6.0566 6.0772 6.1460 6.1473 6.1787 6.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9991 0.8549 0.8498 0.0925 0.0914 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 8822 PWs) bands (ev): -15.8577 -15.8576 -15.5768 -15.5768 -15.5081 -15.5081 -15.4702 -15.4702 -15.4088 -15.4088 -15.3975 -15.3975 -7.6690 -7.6690 -6.8539 -6.8539 -5.8678 -5.8677 -5.7201 -5.7200 -5.4181 -5.4181 -5.2985 -5.2985 -4.3623 -4.3609 -3.6520 -3.6429 -3.5478 -3.5335 -3.4222 -3.4083 -3.2561 -3.2446 -3.2306 -3.2240 -2.9845 -2.9833 -2.8716 -2.8662 -2.6584 -2.6468 -2.3615 -2.3595 -2.2069 -2.2040 -2.1394 -2.1382 -1.2860 -1.2745 -1.2672 -1.2639 -1.1417 -1.1396 -0.9861 -0.9825 -0.9598 -0.9513 -0.8851 -0.8793 -0.8594 -0.8589 -0.7481 -0.7473 -0.4997 -0.4964 0.1156 0.1167 0.1252 0.1328 0.3781 0.3801 0.3925 0.3940 0.3983 0.4050 1.0955 1.1169 1.1374 1.1504 1.2131 1.2222 1.3416 1.3419 1.5189 1.5192 2.0192 2.0199 5.5399 5.5399 5.5935 5.5983 5.8467 5.8478 5.9838 5.9968 6.0383 6.0386 6.1154 6.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9835 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8792 PWs) bands (ev): -15.8282 -15.8282 -15.5632 -15.5632 -15.5107 -15.5104 -15.5095 -15.5092 -15.4193 -15.4193 -15.3949 -15.3949 -7.5080 -7.5080 -7.0399 -7.0399 -5.8419 -5.8419 -5.5367 -5.5362 -5.3686 -5.3586 -5.3567 -5.3465 -4.5464 -4.5449 -3.6719 -3.6449 -3.4947 -3.4583 -3.3180 -3.3167 -3.2620 -3.2579 -3.2269 -3.2257 -3.1143 -3.1059 -3.0066 -2.9836 -2.9482 -2.9117 -2.2313 -2.2255 -2.1738 -2.1694 -2.1614 -2.1560 -1.3556 -1.3548 -1.2277 -1.2206 -1.2140 -1.1855 -0.9979 -0.9933 -0.9433 -0.9280 -0.9230 -0.9202 -0.8252 -0.8204 -0.5255 -0.5179 -0.4853 -0.4738 0.1264 0.1275 0.1323 0.1395 0.3878 0.3903 0.3970 0.4003 0.4098 0.4152 1.1240 1.1607 1.1663 1.2011 1.2971 1.2978 1.3986 1.4025 1.4134 1.4195 2.1979 2.1980 5.5102 5.5127 5.6035 5.6043 5.9450 5.9521 6.0233 6.0320 6.2240 6.2546 6.3235 6.3270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.4785 0.4080 0.2370 0.1652 0.0000 0.0000 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 1.3975 ev ! total energy = -503.18564293 Ry Harris-Foulkes estimate = -503.18564293 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.92002576 Ry hartree contribution = 226.46394787 Ry xc contribution = -180.67773922 Ry ewald contribution = -204.05075217 Ry smearing contrib. (-TS) = -0.00107365 Ry convergence has been achieved in 29 iterations Writing output data file FeCu2xCNx6.save init_run : 8.21s CPU 4.42s WALL ( 1 calls) electrons : 370.71s CPU 226.64s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 3.61s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 284.56s CPU 181.09s WALL ( 29 calls) sum_band : 74.65s CPU 39.54s WALL ( 29 calls) v_of_rho : 1.31s CPU 0.67s WALL ( 30 calls) v_h : 0.14s CPU 0.07s WALL ( 30 calls) v_xc : 1.17s CPU 0.60s WALL ( 30 calls) newd : 8.81s CPU 4.62s WALL ( 30 calls) mix_rho : 0.98s CPU 0.50s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.35s WALL ( 767 calls) cegterg : 278.26s CPU 177.61s WALL ( 377 calls) Called by sum_band: sum_band:bec : 6.08s CPU 3.08s WALL ( 377 calls) addusdens : 4.14s CPU 2.63s WALL ( 29 calls) Called by *egterg: h_psi : 204.20s CPU 120.07s WALL ( 1261 calls) s_psi : 8.21s CPU 4.97s WALL ( 1261 calls) g_psi : 0.13s CPU 0.07s WALL ( 871 calls) cdiaghg : 51.20s CPU 41.80s WALL ( 1248 calls) cegterg:over : 5.75s CPU 4.81s WALL ( 871 calls) cegterg:upda : 5.02s CPU 3.01s WALL ( 871 calls) cegterg:last : 1.39s CPU 1.35s WALL ( 377 calls) cdiaghg:chol : 1.82s CPU 1.44s WALL ( 1248 calls) cdiaghg:inve : 0.94s CPU 0.91s WALL ( 1248 calls) cdiaghg:para : 3.30s CPU 2.74s WALL ( 2496 calls) Called by h_psi: h_psi:vloc : 184.05s CPU 107.90s WALL ( 1261 calls) h_psi:vnl : 19.84s CPU 12.01s WALL ( 1261 calls) add_vuspsi : 10.22s CPU 6.08s WALL ( 1261 calls) General routines calbec : 15.25s CPU 8.79s WALL ( 1638 calls) fft : 3.66s CPU 1.87s WALL ( 914 calls) ffts : 0.33s CPU 0.18s WALL ( 236 calls) fftw : 230.15s CPU 131.90s WALL ( 412788 calls) interpolate : 1.05s CPU 0.54s WALL ( 236 calls) Parallel routines fft_scatter : 179.74s CPU 103.85s WALL ( 413938 calls) PWSCF : 6m25.64s CPU 3m59.87s WALL This run was terminated on: 23:12:24 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=