Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 Ni.rel-pbe-n-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 56 31 9 2339 977 145 Max 57 32 10 2344 996 151 Sum 4033 2257 649 168615 70985 10657 bravais-lattice index = 14 lattice parameter (alat) = 13.3624 a.u. unit-cell volume = 1687.0833 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 13.362381 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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: 168615 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 70985 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 256, 98) NL pseudopotentials 0.53 Mb ( 128, 270) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 256, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.81 Mb ( 270, 2, 98) 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 81.99867, renormalised to 82.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 9.3 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 15.0 secs total energy = -455.71772844 Ry Harris-Foulkes estimate = -459.81669167 Ry estimated scf accuracy < 5.19352940 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 4.1 total cpu time spent up to now is 24.5 secs total energy = -454.61062243 Ry Harris-Foulkes estimate = -474.83416735 Ry estimated scf accuracy < 102.55364198 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 6.6 total cpu time spent up to now is 35.7 secs total energy = -456.68711361 Ry Harris-Foulkes estimate = -461.76128612 Ry estimated scf accuracy < 26.38884949 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.8 secs total energy = -457.96402306 Ry Harris-Foulkes estimate = -460.06080767 Ry estimated scf accuracy < 9.42211594 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 2.1 total cpu time spent up to now is 50.8 secs total energy = -457.80093685 Ry Harris-Foulkes estimate = -459.37122000 Ry estimated scf accuracy < 18.57590709 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 57.2 secs total energy = -458.86634627 Ry Harris-Foulkes estimate = -459.16480676 Ry estimated scf accuracy < 2.77385617 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 63.1 secs total energy = -458.91714093 Ry Harris-Foulkes estimate = -458.95588496 Ry estimated scf accuracy < 1.14584954 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 69.0 secs total energy = -458.84545547 Ry Harris-Foulkes estimate = -458.92864173 Ry estimated scf accuracy < 0.96963371 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 74.5 secs total energy = -458.76634312 Ry Harris-Foulkes estimate = -458.97701297 Ry estimated scf accuracy < 10.26117458 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.2 secs total energy = -458.87552754 Ry Harris-Foulkes estimate = -458.90405991 Ry estimated scf accuracy < 0.82680627 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 86.4 secs total energy = -458.88200173 Ry Harris-Foulkes estimate = -458.88330168 Ry estimated scf accuracy < 0.03012692 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 6.1 total cpu time spent up to now is 95.1 secs total energy = -458.88310042 Ry Harris-Foulkes estimate = -458.88326725 Ry estimated scf accuracy < 0.00142821 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 7.7 total cpu time spent up to now is 106.9 secs total energy = -458.88332169 Ry Harris-Foulkes estimate = -458.88352047 Ry estimated scf accuracy < 0.04217847 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 113.4 secs total energy = -458.88312429 Ry Harris-Foulkes estimate = -458.88339825 Ry estimated scf accuracy < 0.00737939 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 2.2 total cpu time spent up to now is 120.9 secs total energy = -458.88299509 Ry Harris-Foulkes estimate = -458.88352151 Ry estimated scf accuracy < 0.04137371 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 127.7 secs total energy = -458.88295007 Ry Harris-Foulkes estimate = -458.88341433 Ry estimated scf accuracy < 0.03050883 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 134.1 secs total energy = -458.88345627 Ry Harris-Foulkes estimate = -458.88355395 Ry estimated scf accuracy < 0.05666391 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 140.4 secs total energy = -458.88321233 Ry Harris-Foulkes estimate = -458.88347047 Ry estimated scf accuracy < 0.03920666 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 146.7 secs total energy = -458.88332588 Ry Harris-Foulkes estimate = -458.88332668 Ry estimated scf accuracy < 0.00021708 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 152.8 secs total energy = -458.88332642 Ry Harris-Foulkes estimate = -458.88332655 Ry estimated scf accuracy < 0.00003771 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 159.2 secs total energy = -458.88332651 Ry Harris-Foulkes estimate = -458.88332664 Ry estimated scf accuracy < 0.00001311 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.1 total cpu time spent up to now is 165.9 secs total energy = -458.88332660 Ry Harris-Foulkes estimate = -458.88332662 Ry estimated scf accuracy < 0.00000751 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 1.1 total cpu time spent up to now is 172.7 secs total energy = -458.88332642 Ry Harris-Foulkes estimate = -458.88332665 Ry estimated scf accuracy < 0.00001849 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 179.8 secs total energy = -458.88332642 Ry Harris-Foulkes estimate = -458.88332692 Ry estimated scf accuracy < 0.00000691 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 186.7 secs total energy = -458.88332647 Ry Harris-Foulkes estimate = -458.88332659 Ry estimated scf accuracy < 0.00000055 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 196.7 secs total energy = -458.88332657 Ry Harris-Foulkes estimate = -458.88332658 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 205.5 secs total energy = -458.88332657 Ry Harris-Foulkes estimate = -458.88332658 Ry estimated scf accuracy < 0.00000006 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 212.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -16.0517 -16.0517 -15.6228 -15.6228 -15.6202 -15.6202 -15.6202 -15.6202 -15.4953 -15.4953 -15.4953 -15.4953 -8.1925 -8.1925 -5.8827 -5.8827 -5.8827 -5.8827 -5.6901 -5.6901 -5.6536 -5.6536 -5.6536 -5.6536 -5.4646 -5.4646 -3.5826 -3.5826 -3.5826 -3.5826 -3.5489 -3.5489 -3.2835 -3.2835 -3.2835 -3.2835 -2.4837 -2.4837 -2.4346 -2.4346 -2.4346 -2.4346 -1.4891 -1.4891 -1.4891 -1.4891 -1.4819 -1.4819 -1.4329 -1.4329 -1.4329 -1.4329 -1.3985 -1.3985 -1.3446 -1.3446 -1.3446 -1.3446 -1.2911 -1.2911 -0.7591 -0.7591 -0.7513 -0.7513 -0.7513 -0.7513 1.0942 1.0942 1.0942 1.0942 1.1757 1.1757 1.4845 1.4845 1.4845 1.4845 1.6475 1.6475 1.6475 1.6475 1.7008 1.7008 1.7008 1.7008 1.7064 1.7064 1.9962 1.9962 5.6865 5.6865 5.6865 5.6865 5.7489 5.7489 5.7596 5.7596 5.7596 5.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.9714 0.9714 0.9714 0.9714 0.9575 0.9575 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 ( 8901 PWs) bands (ev): -16.0145 -16.0145 -15.6658 -15.6658 -15.6084 -15.6084 -15.6068 -15.6068 -15.5100 -15.5100 -15.5099 -15.5099 -7.9948 -7.9948 -6.4680 -6.4680 -5.9381 -5.9381 -5.9346 -5.9344 -5.5560 -5.5560 -5.5356 -5.5354 -4.7159 -4.7159 -3.5936 -3.5936 -3.5057 -3.5014 -3.4725 -3.4725 -3.2636 -3.2636 -3.2595 -3.2541 -2.6563 -2.6563 -2.6229 -2.6221 -2.5172 -2.5172 -2.0781 -2.0763 -2.0704 -2.0704 -2.0019 -2.0019 -1.3998 -1.3998 -1.3468 -1.3468 -1.3421 -1.3382 -0.9415 -0.9344 -0.8974 -0.8974 -0.8665 -0.8665 -0.7903 -0.7903 -0.7239 -0.7202 -0.7147 -0.7147 1.1013 1.1013 1.1232 1.1235 1.1905 1.1905 1.4871 1.4897 1.4968 1.4968 1.6881 1.6881 1.7020 1.7085 1.7085 1.7087 1.7845 1.7891 1.7891 1.7935 2.2557 2.2557 5.6266 5.6266 5.6419 5.6421 5.7399 5.7399 5.8174 5.8185 5.8414 5.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.9690 0.9509 0.9509 0.9501 0.0674 0.0490 0.0490 0.0360 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 ( 8850 PWs) bands (ev): -15.9645 -15.9645 -15.7232 -15.7232 -15.5887 -15.5887 -15.5872 -15.5872 -15.5309 -15.5309 -15.5306 -15.5306 -7.6334 -7.6334 -7.0681 -7.0681 -5.9691 -5.9691 -5.9648 -5.9648 -5.4527 -5.4527 -5.4334 -5.4334 -4.2494 -4.2494 -3.6918 -3.6918 -3.4565 -3.4565 -3.4286 -3.4286 -3.0643 -3.0643 -3.0633 -3.0633 -2.9265 -2.9265 -2.8984 -2.8984 -2.4935 -2.4935 -2.4457 -2.4457 -2.4421 -2.4421 -2.4007 -2.4007 -1.2406 -1.2406 -1.2167 -1.2167 -1.2112 -1.2112 -1.0513 -1.0513 -0.8707 -0.8707 -0.8687 -0.8687 -0.6729 -0.6729 -0.6179 -0.6179 -0.5398 -0.5398 1.0990 1.0990 1.1519 1.1519 1.2087 1.2087 1.4947 1.4947 1.5079 1.5079 1.6955 1.6955 1.7195 1.7195 1.7296 1.7296 1.9173 1.9173 1.9236 1.9236 2.5491 2.5491 5.5420 5.5420 5.5587 5.5587 5.7777 5.7777 5.9912 5.9913 6.0260 6.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.8958 0.8958 0.8036 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8901 PWs) bands (ev): -16.0145 -16.0145 -15.6658 -15.6658 -15.6084 -15.6084 -15.6068 -15.6068 -15.5100 -15.5100 -15.5099 -15.5099 -7.9948 -7.9948 -6.4680 -6.4680 -5.9381 -5.9381 -5.9346 -5.9344 -5.5560 -5.5560 -5.5356 -5.5354 -4.7159 -4.7159 -3.5936 -3.5936 -3.5057 -3.5014 -3.4725 -3.4725 -3.2636 -3.2636 -3.2595 -3.2541 -2.6563 -2.6563 -2.6229 -2.6221 -2.5172 -2.5172 -2.0781 -2.0763 -2.0704 -2.0704 -2.0019 -2.0019 -1.3999 -1.3999 -1.3468 -1.3468 -1.3421 -1.3382 -0.9415 -0.9344 -0.8974 -0.8974 -0.8665 -0.8665 -0.7903 -0.7903 -0.7239 -0.7202 -0.7147 -0.7147 1.1013 1.1013 1.1232 1.1235 1.1905 1.1905 1.4871 1.4897 1.4968 1.4968 1.6881 1.6881 1.7020 1.7085 1.7085 1.7087 1.7845 1.7891 1.7891 1.7935 2.2557 2.2557 5.6266 5.6266 5.6419 5.6421 5.7399 5.7399 5.8174 5.8185 5.8414 5.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.9690 0.9509 0.9509 0.9501 0.0674 0.0490 0.0490 0.0360 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): -16.0044 -16.0044 -15.6376 -15.6376 -15.6236 -15.6236 -15.6219 -15.6219 -15.5367 -15.5367 -15.4943 -15.4943 -7.9587 -7.9587 -6.5567 -6.5567 -5.8838 -5.8838 -5.7460 -5.7460 -5.6270 -5.6270 -5.6027 -5.6027 -4.7413 -4.7413 -3.6079 -3.6079 -3.4413 -3.4413 -3.4142 -3.4142 -3.3172 -3.3172 -3.2814 -3.2814 -2.9457 -2.9457 -2.5542 -2.5542 -2.5195 -2.5195 -2.1801 -2.1801 -2.1635 -2.1635 -1.5323 -1.5323 -1.4678 -1.4678 -1.4640 -1.4640 -1.3954 -1.3954 -1.1041 -1.1041 -0.8380 -0.8380 -0.8219 -0.8219 -0.7571 -0.7571 -0.6844 -0.6844 -0.6327 -0.6327 1.1051 1.1051 1.1971 1.1971 1.2512 1.2512 1.4913 1.4913 1.5021 1.5021 1.6478 1.6478 1.7004 1.7004 1.7088 1.7088 1.7232 1.7232 1.8551 1.8551 2.3334 2.3334 5.5117 5.5117 5.7219 5.7219 5.7840 5.7840 5.8631 5.8631 5.8831 5.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9722 0.9722 0.9499 0.9499 0.8676 0.8676 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8881 PWs) bands (ev): -15.9576 -15.9576 -15.6909 -15.6909 -15.6100 -15.6100 -15.6075 -15.6075 -15.5536 -15.5536 -15.5085 -15.5085 -7.6728 -7.6728 -6.9972 -6.9972 -5.9313 -5.9313 -5.7986 -5.7985 -5.4985 -5.4985 -5.4637 -5.4637 -4.5155 -4.5152 -3.6534 -3.6431 -3.4593 -3.4464 -3.3459 -3.3450 -3.1761 -3.1758 -3.1695 -3.1688 -3.0710 -3.0671 -2.9005 -2.8985 -2.7375 -2.7312 -2.3272 -2.3265 -2.2764 -2.2739 -2.0529 -2.0515 -1.4099 -1.4090 -1.3700 -1.3698 -1.1258 -1.1176 -1.0486 -1.0480 -0.8379 -0.8347 -0.7517 -0.7502 -0.7314 -0.7302 -0.5915 -0.5881 -0.5231 -0.5219 1.1230 1.1268 1.2685 1.2693 1.3221 1.3227 1.4999 1.5021 1.5132 1.5162 1.7049 1.7058 1.7233 1.7237 1.7312 1.7315 1.7865 1.7874 1.8433 1.8441 2.6191 2.6194 5.4810 5.4840 5.6558 5.6562 5.8356 5.8380 5.9936 6.0065 6.0775 6.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9619 0.9594 0.8673 0.8639 0.7845 0.7806 0.0588 0.0554 0.0010 0.0009 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 ( 8884 PWs) bands (ev): -15.9713 -15.9713 -15.6909 -15.6909 -15.6246 -15.6246 -15.5880 -15.5880 -15.5307 -15.5307 -15.5195 -15.5195 -7.7399 -7.7399 -6.9159 -6.9158 -5.9674 -5.9674 -5.8154 -5.8153 -5.5649 -5.5648 -5.4412 -5.4412 -4.4469 -4.4464 -3.6217 -3.6121 -3.5104 -3.4979 -3.3492 -3.3394 -3.2299 -3.2197 -3.2021 -3.1998 -2.9834 -2.9825 -2.7818 -2.7709 -2.5892 -2.5737 -2.4263 -2.4253 -2.1915 -2.1896 -2.1682 -2.1680 -1.3848 -1.3839 -1.3049 -1.2996 -1.2212 -1.2205 -1.0206 -1.0181 -0.8460 -0.8432 -0.8123 -0.8119 -0.7266 -0.7192 -0.6296 -0.6068 -0.5320 -0.5185 1.1375 1.1469 1.1816 1.1860 1.2565 1.2586 1.4958 1.4999 1.5097 1.5100 1.7024 1.7059 1.7138 1.7160 1.7230 1.7265 1.7655 1.7699 1.9181 1.9193 2.5271 2.5272 5.5401 5.5401 5.6006 5.6060 5.8095 5.8121 5.9481 5.9566 5.9949 5.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9591 0.9293 0.9173 0.8698 0.8371 0.2259 0.1746 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 ( 8850 PWs) bands (ev): -15.9645 -15.9645 -15.7232 -15.7232 -15.5887 -15.5887 -15.5872 -15.5872 -15.5309 -15.5309 -15.5306 -15.5306 -7.6334 -7.6334 -7.0681 -7.0681 -5.9691 -5.9691 -5.9648 -5.9648 -5.4527 -5.4527 -5.4334 -5.4334 -4.2494 -4.2494 -3.6918 -3.6918 -3.4565 -3.4565 -3.4286 -3.4286 -3.0643 -3.0643 -3.0633 -3.0633 -2.9265 -2.9265 -2.8984 -2.8984 -2.4935 -2.4935 -2.4457 -2.4457 -2.4421 -2.4421 -2.4007 -2.4007 -1.2406 -1.2406 -1.2167 -1.2167 -1.2112 -1.2112 -1.0513 -1.0513 -0.8707 -0.8707 -0.8687 -0.8687 -0.6729 -0.6729 -0.6179 -0.6179 -0.5398 -0.5398 1.0990 1.0990 1.1519 1.1519 1.2087 1.2087 1.4947 1.4947 1.5079 1.5079 1.6955 1.6955 1.7195 1.7195 1.7296 1.7296 1.9173 1.9173 1.9236 1.9236 2.5491 2.5491 5.5420 5.5420 5.5587 5.5587 5.7777 5.7777 5.9912 5.9913 6.0259 6.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.8958 0.8958 0.8036 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8881 PWs) bands (ev): -15.9576 -15.9576 -15.6909 -15.6909 -15.6100 -15.6100 -15.6075 -15.6075 -15.5536 -15.5536 -15.5085 -15.5085 -7.6728 -7.6728 -6.9972 -6.9972 -5.9313 -5.9313 -5.7986 -5.7985 -5.4985 -5.4985 -5.4637 -5.4637 -4.5155 -4.5152 -3.6534 -3.6431 -3.4593 -3.4464 -3.3459 -3.3450 -3.1761 -3.1758 -3.1695 -3.1688 -3.0710 -3.0671 -2.9005 -2.8985 -2.7375 -2.7312 -2.3272 -2.3265 -2.2764 -2.2739 -2.0529 -2.0515 -1.4099 -1.4090 -1.3700 -1.3698 -1.1258 -1.1176 -1.0486 -1.0480 -0.8379 -0.8347 -0.7517 -0.7502 -0.7314 -0.7302 -0.5915 -0.5881 -0.5231 -0.5219 1.1230 1.1268 1.2685 1.2693 1.3221 1.3227 1.4999 1.5021 1.5132 1.5162 1.7049 1.7057 1.7233 1.7237 1.7312 1.7315 1.7865 1.7874 1.8433 1.8441 2.6191 2.6194 5.4810 5.4840 5.6558 5.6562 5.8356 5.8380 5.9936 6.0065 6.0775 6.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9619 0.9594 0.8673 0.8639 0.7845 0.7806 0.0588 0.0554 0.0010 0.0009 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): -15.9497 -15.9497 -15.6286 -15.6286 -15.6252 -15.6252 -15.6237 -15.6237 -15.6107 -15.6107 -15.4933 -15.4933 -7.7059 -7.7059 -6.9302 -6.9302 -5.8849 -5.8849 -5.5726 -5.5726 -5.5474 -5.5474 -5.4534 -5.4534 -4.8862 -4.8862 -3.6565 -3.6565 -3.3419 -3.3419 -3.2806 -3.2806 -3.2672 -3.2672 -3.1353 -3.1353 -3.1018 -3.1018 -3.0057 -3.0057 -2.9848 -2.9848 -2.2242 -2.2242 -2.2158 -2.2158 -1.5767 -1.5767 -1.5242 -1.5242 -1.5195 -1.5195 -1.3988 -1.3988 -0.8850 -0.8850 -0.8695 -0.8695 -0.7607 -0.7607 -0.6290 -0.6290 -0.5556 -0.5556 -0.4924 -0.4924 1.1082 1.1082 1.3991 1.3991 1.4420 1.4420 1.5009 1.5009 1.5237 1.5237 1.6484 1.6484 1.7089 1.7089 1.7280 1.7280 1.7445 1.7445 1.7579 1.7579 2.7093 2.7093 5.4207 5.4207 5.7759 5.7759 5.8563 5.8563 6.0385 6.0385 6.2548 6.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9495 0.9495 0.8214 0.8214 0.5778 0.5778 0.3378 0.3378 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 ( 8881 PWs) bands (ev): -15.9576 -15.9576 -15.6909 -15.6909 -15.6100 -15.6100 -15.6075 -15.6075 -15.5536 -15.5536 -15.5085 -15.5085 -7.6728 -7.6728 -6.9972 -6.9972 -5.9313 -5.9313 -5.7986 -5.7985 -5.4985 -5.4985 -5.4637 -5.4637 -4.5155 -4.5152 -3.6534 -3.6431 -3.4593 -3.4464 -3.3459 -3.3450 -3.1761 -3.1758 -3.1695 -3.1688 -3.0710 -3.0671 -2.9005 -2.8985 -2.7375 -2.7312 -2.3272 -2.3265 -2.2764 -2.2739 -2.0529 -2.0515 -1.4099 -1.4090 -1.3700 -1.3698 -1.1258 -1.1176 -1.0486 -1.0480 -0.8379 -0.8347 -0.7517 -0.7502 -0.7314 -0.7302 -0.5915 -0.5881 -0.5231 -0.5219 1.1230 1.1268 1.2685 1.2693 1.3221 1.3227 1.4999 1.5021 1.5132 1.5162 1.7049 1.7057 1.7233 1.7237 1.7312 1.7315 1.7865 1.7874 1.8433 1.8441 2.6191 2.6194 5.4810 5.4840 5.6558 5.6562 5.8356 5.8380 5.9936 6.0065 6.0775 6.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9619 0.9594 0.8673 0.8639 0.7845 0.7806 0.0588 0.0554 0.0010 0.0009 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 ( 8884 PWs) bands (ev): -15.9713 -15.9713 -15.6909 -15.6909 -15.6246 -15.6246 -15.5880 -15.5880 -15.5307 -15.5307 -15.5195 -15.5195 -7.7399 -7.7399 -6.9159 -6.9158 -5.9674 -5.9674 -5.8154 -5.8153 -5.5649 -5.5648 -5.4412 -5.4412 -4.4469 -4.4464 -3.6217 -3.6121 -3.5104 -3.4979 -3.3492 -3.3394 -3.2299 -3.2197 -3.2021 -3.1998 -2.9834 -2.9825 -2.7818 -2.7709 -2.5892 -2.5737 -2.4263 -2.4253 -2.1915 -2.1896 -2.1682 -2.1680 -1.3848 -1.3839 -1.3049 -1.2996 -1.2212 -1.2205 -1.0206 -1.0181 -0.8460 -0.8432 -0.8123 -0.8119 -0.7266 -0.7192 -0.6296 -0.6068 -0.5320 -0.5185 1.1375 1.1469 1.1816 1.1860 1.2565 1.2586 1.4958 1.4999 1.5097 1.5100 1.7024 1.7059 1.7138 1.7160 1.7230 1.7265 1.7655 1.7699 1.9181 1.9193 2.5271 2.5272 5.5401 5.5401 5.6006 5.6060 5.8095 5.8121 5.9481 5.9566 5.9949 5.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9591 0.9293 0.9174 0.8698 0.8371 0.2259 0.1746 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 ( 8888 PWs) bands (ev): -15.9431 -15.9431 -15.6779 -15.6779 -15.6272 -15.6269 -15.6260 -15.6256 -15.5401 -15.5401 -15.5173 -15.5173 -7.5854 -7.5854 -7.0988 -7.0988 -5.9392 -5.9392 -5.6407 -5.6404 -5.5191 -5.5107 -5.5068 -5.4983 -4.5932 -4.5925 -3.6452 -3.6285 -3.4471 -3.4262 -3.2706 -3.2705 -3.2330 -3.2327 -3.1416 -3.1255 -3.0916 -3.0761 -3.0070 -2.9863 -2.9020 -2.8771 -2.2307 -2.2285 -2.2213 -2.2202 -2.1468 -2.1424 -1.4761 -1.4760 -1.3124 -1.3098 -1.2046 -1.1970 -1.0828 -1.0821 -0.8313 -0.8071 -0.7695 -0.7455 -0.5958 -0.5790 -0.5468 -0.5453 -0.5090 -0.4956 1.1840 1.2008 1.2191 1.2319 1.4223 1.4236 1.5075 1.5099 1.5178 1.5223 1.7161 1.7174 1.7184 1.7217 1.7313 1.7369 1.7388 1.7406 1.8189 1.8199 2.7097 2.7103 5.5259 5.5294 5.6053 5.6058 5.8902 5.8971 5.9506 5.9590 6.2030 6.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9168 0.9092 0.9034 0.8798 0.7839 0.7060 0.6760 0.6469 0.0058 0.0054 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 1.7488 ev ! total energy = -458.88332658 Ry Harris-Foulkes estimate = -458.88332658 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -293.10795632 Ry hartree contribution = 197.00357348 Ry xc contribution = -174.75911611 Ry ewald contribution = -188.01733180 Ry smearing contrib. (-TS) = -0.00249582 Ry convergence has been achieved in 28 iterations Writing output data file FeNi2xCNx6.save init_run : 7.49s CPU 4.01s WALL ( 1 calls) electrons : 342.71s CPU 205.20s WALL ( 1 calls) Called by init_run: wfcinit : 6.09s CPU 3.19s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 266.51s CPU 164.64s WALL ( 28 calls) sum_band : 65.58s CPU 34.87s WALL ( 28 calls) v_of_rho : 1.08s CPU 0.55s WALL ( 29 calls) v_h : 0.11s CPU 0.05s WALL ( 29 calls) v_xc : 0.97s CPU 0.50s WALL ( 29 calls) newd : 8.41s CPU 4.50s WALL ( 29 calls) mix_rho : 0.81s CPU 0.42s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.32s WALL ( 741 calls) cegterg : 260.56s CPU 161.45s WALL ( 364 calls) Called by sum_band: sum_band:bec : 5.82s CPU 2.93s WALL ( 364 calls) addusdens : 4.22s CPU 2.69s WALL ( 28 calls) Called by *egterg: h_psi : 193.69s CPU 111.77s WALL ( 1172 calls) s_psi : 8.51s CPU 4.96s WALL ( 1172 calls) g_psi : 0.10s CPU 0.07s WALL ( 795 calls) cdiaghg : 44.07s CPU 34.50s WALL ( 1159 calls) cegterg:over : 6.41s CPU 4.86s WALL ( 795 calls) cegterg:upda : 4.73s CPU 2.82s WALL ( 795 calls) cegterg:last : 1.23s CPU 1.18s WALL ( 364 calls) cdiaghg:chol : 1.52s CPU 1.28s WALL ( 1159 calls) cdiaghg:inve : 1.03s CPU 0.81s WALL ( 1159 calls) cdiaghg:para : 2.83s CPU 2.29s WALL ( 2318 calls) Called by h_psi: h_psi:vloc : 173.54s CPU 99.91s WALL ( 1172 calls) h_psi:vnl : 19.88s CPU 11.72s WALL ( 1172 calls) add_vuspsi : 10.36s CPU 6.05s WALL ( 1172 calls) General routines calbec : 14.72s CPU 8.30s WALL ( 1536 calls) fft : 3.20s CPU 1.67s WALL ( 883 calls) ffts : 0.31s CPU 0.17s WALL ( 228 calls) fftw : 211.80s CPU 119.82s WALL ( 401128 calls) interpolate : 0.92s CPU 0.47s WALL ( 228 calls) Parallel routines fft_scatter : 164.28s CPU 92.98s WALL ( 402239 calls) PWSCF : 5m57.18s CPU 3m37.68s WALL This run was terminated on: 23:11:58 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=