Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:21 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 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 57 56 15 2422 2340 332 Max 58 57 16 2426 2364 336 Sum 4105 4033 1099 174519 169407 24045 bravais-lattice index = 14 lattice parameter (alat) = 13.5227 a.u. unit-cell volume = 1748.5500 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 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)= 13.522729 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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) Co 17.00 58.93320 Co( 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: 174519 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 169407 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 592, 116) NL pseudopotentials 1.22 Mb ( 296, 270) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2423) G-vector shells 0.01 Mb ( 807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.19 Mb ( 592, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.96 Mb ( 270, 2, 116) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 95.99859, renormalised to 96.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs total energy = -817.38050482 Ry Harris-Foulkes estimate = -820.89821578 Ry estimated scf accuracy < 4.56678843 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs total energy = -815.78868750 Ry Harris-Foulkes estimate = -825.76551379 Ry estimated scf accuracy < 32.34666515 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.4 total cpu time spent up to now is 51.2 secs total energy = -818.58462464 Ry Harris-Foulkes estimate = -821.65056666 Ry estimated scf accuracy < 32.51786333 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.1 total cpu time spent up to now is 62.6 secs total energy = -818.96811538 Ry Harris-Foulkes estimate = -820.21233032 Ry estimated scf accuracy < 6.55457765 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.6 total cpu time spent up to now is 75.5 secs total energy = -818.78422623 Ry Harris-Foulkes estimate = -820.62532382 Ry estimated scf accuracy < 28.31520750 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -819.56304316 Ry Harris-Foulkes estimate = -819.95086662 Ry estimated scf accuracy < 4.95785096 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 101.2 secs total energy = -819.84603950 Ry Harris-Foulkes estimate = -819.86827627 Ry estimated scf accuracy < 0.16207562 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.2 total cpu time spent up to now is 116.8 secs total energy = -819.85887192 Ry Harris-Foulkes estimate = -819.86457255 Ry estimated scf accuracy < 0.07752750 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 1.6 total cpu time spent up to now is 131.3 secs total energy = -819.85461456 Ry Harris-Foulkes estimate = -819.86644192 Ry estimated scf accuracy < 0.15454906 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 1.3 total cpu time spent up to now is 144.3 secs total energy = -819.85492733 Ry Harris-Foulkes estimate = -819.86089030 Ry estimated scf accuracy < 0.07643659 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 156.5 secs total energy = -819.85719629 Ry Harris-Foulkes estimate = -819.85788074 Ry estimated scf accuracy < 0.00760651 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-06, avg # of iterations = 6.2 total cpu time spent up to now is 175.1 secs total energy = -819.85725136 Ry Harris-Foulkes estimate = -819.85755700 Ry estimated scf accuracy < 0.00147360 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.3 total cpu time spent up to now is 191.2 secs total energy = -819.85730453 Ry Harris-Foulkes estimate = -819.85736694 Ry estimated scf accuracy < 0.00031909 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.1 total cpu time spent up to now is 205.7 secs total energy = -819.85732526 Ry Harris-Foulkes estimate = -819.85734139 Ry estimated scf accuracy < 0.00008616 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-08, avg # of iterations = 2.8 total cpu time spent up to now is 221.5 secs total energy = -819.85733055 Ry Harris-Foulkes estimate = -819.85733838 Ry estimated scf accuracy < 0.00004425 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 1.2 total cpu time spent up to now is 234.7 secs total energy = -819.85733381 Ry Harris-Foulkes estimate = -819.85733409 Ry estimated scf accuracy < 0.00000527 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 2.7 total cpu time spent up to now is 249.1 secs total energy = -819.85733404 Ry Harris-Foulkes estimate = -819.85733412 Ry estimated scf accuracy < 0.00000094 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 265.4 secs total energy = -819.85733410 Ry Harris-Foulkes estimate = -819.85733414 Ry estimated scf accuracy < 0.00000052 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 278.5 secs total energy = -819.85733411 Ry Harris-Foulkes estimate = -819.85733412 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.2 total cpu time spent up to now is 291.9 secs total energy = -819.85733412 Ry Harris-Foulkes estimate = -819.85733412 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 308.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21187 PWs) bands (ev): -91.4515 -91.4515 -88.7005 -88.7005 -57.0834 -57.0834 -55.3385 -55.3385 -55.3385 -55.3385 -54.4510 -54.4510 -52.7304 -52.7304 -52.7304 -52.7304 -15.6270 -15.6270 -15.2345 -15.2345 -15.2318 -15.2318 -15.2318 -15.2318 -15.1250 -15.1250 -15.1250 -15.1250 -7.6637 -7.6637 -5.4615 -5.4615 -5.4615 -5.4615 -5.3077 -5.3077 -5.2736 -5.2736 -5.2736 -5.2736 -4.9798 -4.9798 -3.0558 -3.0558 -3.0558 -3.0558 -3.0378 -3.0378 -2.8943 -2.8943 -2.8943 -2.8943 -2.1341 -2.1341 -2.0879 -2.0879 -2.0879 -2.0879 -1.1869 -1.1869 -1.1868 -1.1868 -1.1797 -1.1797 -1.1256 -1.1256 -1.1112 -1.1112 -1.1112 -1.1112 -0.4851 -0.4851 -0.4773 -0.4773 -0.4773 -0.4773 -0.3732 -0.3732 -0.3732 -0.3732 -0.2908 -0.2908 1.4761 1.4761 1.4761 1.4761 1.5570 1.5570 1.5570 1.5570 1.5819 1.5819 1.6936 1.6936 1.6936 1.6936 1.7167 1.7167 2.5092 2.5092 2.6114 2.6114 2.6114 2.6114 5.7468 5.7468 5.7468 5.7468 5.9189 5.9189 5.9189 5.9189 5.9445 5.9445 6.3066 6.3066 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9320 0.9320 0.9320 0.9320 0.7143 0.7143 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 21115 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5919 -15.5919 -15.2743 -15.2743 -15.2212 -15.2212 -15.2195 -15.2195 -15.1384 -15.1384 -15.1382 -15.1382 -7.4615 -7.4615 -6.0462 -6.0462 -5.5258 -5.5258 -5.5219 -5.5218 -5.1712 -5.1712 -5.1529 -5.1528 -4.2739 -4.2739 -3.0932 -3.0932 -2.9887 -2.9862 -2.9772 -2.9772 -2.8552 -2.8534 -2.8534 -2.8526 -2.2799 -2.2799 -2.2504 -2.2499 -2.1405 -2.1405 -1.6441 -1.6438 -1.6393 -1.6393 -1.5335 -1.5335 -1.1020 -1.1020 -1.0632 -1.0632 -1.0567 -1.0557 -0.5867 -0.5867 -0.4826 -0.4826 -0.4758 -0.4750 0.0468 0.0471 0.0596 0.0596 0.1300 0.1300 1.4278 1.4284 1.4284 1.4388 1.5055 1.5055 1.5317 1.5515 1.5515 1.5522 1.6962 1.6962 1.7053 1.7139 1.7139 1.7145 2.7401 2.7401 2.7458 2.7459 2.7669 2.7669 5.6382 5.6382 5.6476 5.6479 5.9143 5.9143 5.9942 5.9950 6.0182 6.0182 6.2407 6.2407 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9186 0.9186 0.8528 0.7543 0.7543 0.7459 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 21170 PWs) bands (ev): -91.4515 -91.4515 -88.7005 -88.7005 -57.0834 -57.0834 -55.3386 -55.3386 -55.3385 -55.3385 -54.4510 -54.4510 -52.7304 -52.7304 -52.7304 -52.7304 -15.5443 -15.5443 -15.3284 -15.3284 -15.2022 -15.2022 -15.2006 -15.2006 -15.1583 -15.1583 -15.1581 -15.1581 -7.0288 -7.0288 -6.7150 -6.7150 -5.5599 -5.5599 -5.5554 -5.5554 -5.0720 -5.0720 -5.0547 -5.0547 -3.7967 -3.7967 -3.2373 -3.2373 -2.9660 -2.9660 -2.9637 -2.9637 -2.6956 -2.6956 -2.6953 -2.6953 -2.3863 -2.3863 -2.3743 -2.3743 -2.0954 -2.0954 -2.0911 -2.0911 -2.0666 -2.0666 -1.9304 -1.9304 -0.9542 -0.9542 -0.9344 -0.9344 -0.9282 -0.9282 -0.7583 -0.7583 -0.5462 -0.5462 -0.5366 -0.5366 0.3513 0.3513 0.3906 0.3906 0.4633 0.4633 1.3092 1.3092 1.3506 1.3506 1.4105 1.4105 1.5400 1.5400 1.5500 1.5500 1.6998 1.6998 1.7171 1.7171 1.7276 1.7276 2.8874 2.8874 2.8958 2.8958 3.0596 3.0596 5.5207 5.5207 5.5347 5.5347 5.9319 5.9319 6.1327 6.1327 6.1465 6.1465 6.1597 6.1597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.7079 0.7079 0.5288 0.5288 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 21115 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5919 -15.5919 -15.2743 -15.2743 -15.2212 -15.2212 -15.2195 -15.2195 -15.1384 -15.1384 -15.1382 -15.1382 -7.4615 -7.4615 -6.0462 -6.0462 -5.5258 -5.5258 -5.5219 -5.5218 -5.1712 -5.1712 -5.1529 -5.1528 -4.2739 -4.2739 -3.0932 -3.0932 -2.9887 -2.9862 -2.9772 -2.9772 -2.8552 -2.8534 -2.8534 -2.8526 -2.2799 -2.2799 -2.2504 -2.2499 -2.1405 -2.1405 -1.6441 -1.6438 -1.6393 -1.6393 -1.5335 -1.5335 -1.1019 -1.1019 -1.0632 -1.0632 -1.0567 -1.0557 -0.5868 -0.5868 -0.4826 -0.4826 -0.4758 -0.4750 0.0468 0.0471 0.0596 0.0596 0.1300 0.1300 1.4278 1.4284 1.4284 1.4388 1.5055 1.5055 1.5317 1.5515 1.5515 1.5522 1.6962 1.6962 1.7053 1.7139 1.7139 1.7145 2.7401 2.7401 2.7458 2.7459 2.7669 2.7669 5.6382 5.6382 5.6476 5.6479 5.9143 5.9143 5.9943 5.9950 6.0182 6.0182 6.2407 6.2407 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9186 0.9186 0.8528 0.7544 0.7544 0.7459 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 21155 PWs) bands (ev): -91.4514 -91.4514 -88.7004 -88.7004 -57.0834 -57.0834 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7304 -52.7304 -52.7303 -52.7303 -15.5824 -15.5824 -15.2489 -15.2489 -15.2350 -15.2350 -15.2333 -15.2333 -15.1623 -15.1623 -15.1241 -15.1241 -7.4263 -7.4263 -6.1352 -6.1352 -5.4626 -5.4626 -5.3327 -5.3327 -5.2493 -5.2493 -5.2267 -5.2267 -4.2920 -4.2920 -3.1057 -3.1057 -2.9209 -2.9209 -2.9135 -2.9135 -2.9036 -2.9036 -2.8922 -2.8922 -2.5872 -2.5872 -2.1277 -2.1277 -2.1013 -2.1013 -1.7734 -1.7734 -1.7594 -1.7594 -1.2287 -1.2287 -1.1810 -1.1810 -1.1775 -1.1775 -0.8442 -0.8442 -0.5382 -0.5382 -0.5287 -0.5287 -0.4832 -0.4832 -0.3502 -0.3502 0.2695 0.2695 0.3259 0.3259 1.4511 1.4511 1.4686 1.4686 1.5168 1.5168 1.5377 1.5377 1.5863 1.5863 1.6974 1.6974 1.7147 1.7147 1.7229 1.7229 2.6105 2.6105 2.8156 2.8156 2.8575 2.8575 5.5066 5.5066 5.7738 5.7738 5.9441 5.9441 6.0233 6.0233 6.0431 6.0431 6.2528 6.2528 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.7442 0.7442 0.6140 0.6140 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 21110 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5379 -15.5379 -15.2992 -15.2992 -15.2225 -15.2225 -15.2198 -15.2198 -15.1778 -15.1778 -15.1370 -15.1370 -7.1065 -7.1065 -6.6076 -6.6076 -5.5178 -5.5178 -5.3956 -5.3956 -5.1204 -5.1203 -5.0902 -5.0902 -4.0444 -4.0444 -3.1911 -3.1827 -2.9938 -2.9829 -2.9013 -2.9009 -2.8065 -2.8061 -2.7394 -2.7393 -2.6097 -2.6075 -2.3903 -2.3896 -2.2172 -2.2140 -1.9757 -1.9752 -1.9322 -1.9302 -1.6153 -1.6149 -1.1171 -1.1167 -1.0713 -1.0704 -0.7646 -0.7630 -0.7539 -0.7529 -0.5073 -0.5070 -0.4551 -0.4549 0.0792 0.0794 0.4438 0.4438 0.5041 0.5056 1.4268 1.4312 1.4613 1.4627 1.5078 1.5127 1.5452 1.5527 1.5715 1.5828 1.7071 1.7091 1.7243 1.7289 1.7305 1.7309 2.7474 2.7476 2.8266 2.8268 3.1352 3.1354 5.4721 5.4740 5.6584 5.6589 5.9934 5.9975 6.1103 6.1253 6.2187 6.2187 6.2251 6.2290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8357 0.8136 0.5881 0.5058 0.4754 0.4692 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 21095 PWs) bands (ev): -91.4511 -91.4511 -88.7000 -88.7000 -57.0833 -57.0833 -55.3385 -55.3385 -55.3384 -55.3384 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5509 -15.5509 -15.2988 -15.2988 -15.2358 -15.2358 -15.2014 -15.2014 -15.1581 -15.1581 -15.1465 -15.1465 -7.1847 -7.1847 -6.5150 -6.5150 -5.5580 -5.5579 -5.3992 -5.3992 -5.1917 -5.1916 -5.0616 -5.0616 -3.9913 -3.9912 -3.1558 -3.1463 -3.0266 -3.0151 -2.8828 -2.8790 -2.8232 -2.8225 -2.7436 -2.7383 -2.6118 -2.6107 -2.2684 -2.2567 -2.1218 -2.1048 -2.0757 -2.0741 -1.7718 -1.7707 -1.7630 -1.7627 -1.0912 -1.0905 -0.9883 -0.9863 -0.9358 -0.9346 -0.7275 -0.7254 -0.5630 -0.5618 -0.4229 -0.4227 0.2684 0.2687 0.3096 0.3112 0.4176 0.4177 1.3488 1.3534 1.4377 1.4457 1.4931 1.5027 1.5383 1.5545 1.5602 1.5710 1.7045 1.7106 1.7134 1.7229 1.7253 1.7276 2.7328 2.7337 2.8895 2.8898 3.0409 3.0415 5.5200 5.5202 5.6079 5.6105 5.9659 5.9696 6.0609 6.0747 6.1459 6.1477 6.2052 6.2101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8600 0.7962 0.7619 0.6131 0.5717 0.5285 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 21170 PWs) bands (ev): -91.4515 -91.4515 -88.7005 -88.7005 -57.0834 -57.0834 -55.3386 -55.3386 -55.3385 -55.3385 -54.4510 -54.4510 -52.7304 -52.7304 -52.7304 -52.7304 -15.5443 -15.5443 -15.3284 -15.3284 -15.2022 -15.2022 -15.2006 -15.2006 -15.1583 -15.1583 -15.1581 -15.1581 -7.0288 -7.0288 -6.7150 -6.7150 -5.5599 -5.5599 -5.5554 -5.5554 -5.0720 -5.0720 -5.0547 -5.0547 -3.7967 -3.7967 -3.2373 -3.2373 -2.9660 -2.9660 -2.9637 -2.9637 -2.6956 -2.6956 -2.6953 -2.6953 -2.3863 -2.3863 -2.3743 -2.3743 -2.0954 -2.0954 -2.0911 -2.0911 -2.0666 -2.0666 -1.9304 -1.9304 -0.9542 -0.9542 -0.9345 -0.9345 -0.9283 -0.9283 -0.7583 -0.7583 -0.5462 -0.5462 -0.5366 -0.5366 0.3513 0.3513 0.3906 0.3906 0.4633 0.4633 1.3092 1.3092 1.3506 1.3506 1.4105 1.4105 1.5400 1.5400 1.5500 1.5500 1.6998 1.6998 1.7171 1.7171 1.7276 1.7276 2.8874 2.8874 2.8958 2.8958 3.0596 3.0596 5.5207 5.5207 5.5347 5.5347 5.9319 5.9319 6.1327 6.1327 6.1465 6.1465 6.1597 6.1597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.7079 0.7079 0.5288 0.5288 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 21110 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5379 -15.5379 -15.2992 -15.2992 -15.2225 -15.2225 -15.2198 -15.2198 -15.1778 -15.1778 -15.1370 -15.1370 -7.1065 -7.1065 -6.6076 -6.6076 -5.5178 -5.5178 -5.3956 -5.3956 -5.1204 -5.1203 -5.0902 -5.0902 -4.0444 -4.0444 -3.1911 -3.1827 -2.9938 -2.9829 -2.9013 -2.9009 -2.8065 -2.8061 -2.7394 -2.7393 -2.6097 -2.6075 -2.3904 -2.3896 -2.2172 -2.2140 -1.9757 -1.9752 -1.9322 -1.9302 -1.6153 -1.6149 -1.1171 -1.1167 -1.0713 -1.0704 -0.7646 -0.7631 -0.7539 -0.7529 -0.5073 -0.5070 -0.4551 -0.4549 0.0792 0.0794 0.4438 0.4438 0.5041 0.5056 1.4268 1.4312 1.4613 1.4627 1.5078 1.5127 1.5452 1.5527 1.5715 1.5828 1.7071 1.7091 1.7243 1.7289 1.7305 1.7309 2.7474 2.7476 2.8266 2.8268 3.1352 3.1354 5.4721 5.4740 5.6584 5.6589 5.9934 5.9975 6.1103 6.1253 6.2187 6.2187 6.2251 6.2290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8357 0.8136 0.5881 0.5058 0.4754 0.4692 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 21180 PWs) bands (ev): -91.4516 -91.4516 -88.7005 -88.7005 -57.0834 -57.0834 -55.3386 -55.3386 -55.3385 -55.3385 -54.4510 -54.4510 -52.7304 -52.7304 -52.7304 -52.7304 -15.5305 -15.5305 -15.2394 -15.2394 -15.2363 -15.2363 -15.2348 -15.2348 -15.2324 -15.2324 -15.1232 -15.1232 -7.1605 -7.1605 -6.5204 -6.5204 -5.4637 -5.4637 -5.1994 -5.1994 -5.1760 -5.1760 -5.0892 -5.0892 -4.3726 -4.3726 -3.1778 -3.1778 -2.9214 -2.9214 -2.9154 -2.9154 -2.8907 -2.8907 -2.6585 -2.6585 -2.6359 -2.6359 -2.4678 -2.4678 -2.4504 -2.4504 -1.8789 -1.8789 -1.8705 -1.8705 -1.2717 -1.2717 -1.2348 -1.2348 -1.2302 -1.2302 -0.6214 -0.6214 -0.6066 -0.6066 -0.4868 -0.4868 -0.4047 -0.4047 -0.3351 -0.3351 0.5066 0.5066 0.5656 0.5656 1.4852 1.4852 1.5344 1.5344 1.5685 1.5685 1.5895 1.5895 1.6561 1.6561 1.7052 1.7052 1.7332 1.7332 1.7429 1.7429 2.6095 2.6095 2.7571 2.7571 3.2293 3.2293 5.4217 5.4217 5.8005 5.8005 6.0329 6.0329 6.1444 6.1444 6.3472 6.3472 6.3535 6.3535 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 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.8535 0.8535 0.4269 0.4269 0.2671 0.2671 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 21110 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5379 -15.5379 -15.2992 -15.2992 -15.2225 -15.2225 -15.2198 -15.2197 -15.1778 -15.1778 -15.1370 -15.1370 -7.1065 -7.1065 -6.6076 -6.6076 -5.5178 -5.5178 -5.3956 -5.3956 -5.1204 -5.1203 -5.0902 -5.0902 -4.0444 -4.0444 -3.1911 -3.1827 -2.9938 -2.9829 -2.9013 -2.9009 -2.8065 -2.8061 -2.7394 -2.7393 -2.6097 -2.6075 -2.3904 -2.3896 -2.2172 -2.2140 -1.9757 -1.9752 -1.9322 -1.9302 -1.6153 -1.6149 -1.1171 -1.1167 -1.0713 -1.0704 -0.7646 -0.7631 -0.7539 -0.7529 -0.5073 -0.5070 -0.4551 -0.4549 0.0792 0.0794 0.4438 0.4438 0.5041 0.5056 1.4268 1.4312 1.4613 1.4627 1.5078 1.5127 1.5452 1.5527 1.5715 1.5828 1.7071 1.7091 1.7243 1.7289 1.7305 1.7309 2.7474 2.7476 2.8266 2.8268 3.1352 3.1354 5.4721 5.4740 5.6584 5.6589 5.9934 5.9975 6.1103 6.1253 6.2187 6.2187 6.2251 6.2290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8357 0.8136 0.5881 0.5058 0.4754 0.4692 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 21095 PWs) bands (ev): -91.4511 -91.4511 -88.7000 -88.7000 -57.0833 -57.0833 -55.3385 -55.3385 -55.3384 -55.3384 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5509 -15.5509 -15.2988 -15.2988 -15.2358 -15.2358 -15.2014 -15.2014 -15.1581 -15.1581 -15.1465 -15.1465 -7.1847 -7.1847 -6.5150 -6.5150 -5.5580 -5.5579 -5.3992 -5.3992 -5.1917 -5.1916 -5.0616 -5.0616 -3.9913 -3.9912 -3.1558 -3.1463 -3.0266 -3.0151 -2.8828 -2.8789 -2.8232 -2.8225 -2.7436 -2.7383 -2.6118 -2.6107 -2.2684 -2.2567 -2.1218 -2.1047 -2.0757 -2.0741 -1.7718 -1.7707 -1.7630 -1.7627 -1.0911 -1.0904 -0.9883 -0.9863 -0.9358 -0.9346 -0.7275 -0.7254 -0.5630 -0.5618 -0.4229 -0.4227 0.2684 0.2687 0.3096 0.3112 0.4176 0.4177 1.3488 1.3534 1.4377 1.4457 1.4931 1.5027 1.5383 1.5545 1.5602 1.5710 1.7045 1.7106 1.7134 1.7229 1.7253 1.7276 2.7328 2.7337 2.8895 2.8898 3.0409 3.0415 5.5200 5.5202 5.6079 5.6105 5.9659 5.9696 6.0609 6.0747 6.1459 6.1477 6.2052 6.2101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8600 0.7962 0.7618 0.6131 0.5717 0.5286 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 21108 PWs) bands (ev): -91.4512 -91.4512 -88.7001 -88.7001 -57.0833 -57.0833 -55.3385 -55.3385 -55.3385 -55.3385 -54.4509 -54.4509 -52.7303 -52.7303 -52.7303 -52.7303 -15.5240 -15.5240 -15.2892 -15.2891 -15.2382 -15.2379 -15.2368 -15.2365 -15.1633 -15.1633 -15.1456 -15.1456 -6.9770 -6.9770 -6.7519 -6.7519 -5.5256 -5.5256 -5.2330 -5.2328 -5.1491 -5.1407 -5.1395 -5.1310 -4.1095 -4.1091 -3.1839 -3.1742 -2.9559 -2.9436 -2.9160 -2.9151 -2.8478 -2.8471 -2.7381 -2.7362 -2.5556 -2.5452 -2.4657 -2.4617 -2.4176 -2.4032 -1.8757 -1.8756 -1.8366 -1.8344 -1.7050 -1.7048 -1.1862 -1.1862 -1.0149 -1.0141 -0.8751 -0.8735 -0.8022 -0.8016 -0.4136 -0.4087 -0.4058 -0.4018 0.2711 0.2748 0.3118 0.3170 0.5424 0.5425 1.4458 1.4492 1.4665 1.4747 1.5357 1.5499 1.5626 1.5733 1.6284 1.6313 1.7196 1.7199 1.7208 1.7215 1.7370 1.7410 2.7207 2.7207 2.7861 2.7865 3.2286 3.2294 5.5300 5.5327 5.6046 5.6050 6.0356 6.0434 6.1022 6.1126 6.3083 6.3228 6.3611 6.3632 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 1.0000 1.0000 1.0000 1.0000 0.9994 0.9992 0.6688 0.6636 0.6486 0.6382 0.3600 0.2954 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 0.0000 0.0000 the Fermi energy is 1.7292 ev ! total energy = -819.85733412 Ry Harris-Foulkes estimate = -819.85733412 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -766.02033530 Ry hartree contribution = 412.63633040 Ry xc contribution = -148.94090071 Ry ewald contribution = -317.52901188 Ry smearing contrib. (-TS) = -0.00341663 Ry convergence has been achieved in 21 iterations Writing output data file FeCo2xCNx6.save init_run : 10.06s CPU 5.82s WALL ( 1 calls) electrons : 457.11s CPU 300.14s WALL ( 1 calls) Called by init_run: wfcinit : 8.81s CPU 5.07s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 344.69s CPU 242.08s WALL ( 21 calls) sum_band : 105.34s CPU 54.15s WALL ( 21 calls) v_of_rho : 0.75s CPU 0.37s WALL ( 22 calls) v_h : 0.06s CPU 0.03s WALL ( 22 calls) v_xc : 0.69s CPU 0.34s WALL ( 22 calls) newd : 5.26s CPU 2.97s WALL ( 22 calls) mix_rho : 0.64s CPU 0.34s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.51s WALL ( 559 calls) cegterg : 335.73s CPU 237.42s WALL ( 273 calls) Called by sum_band: sum_band:bec : 2.52s CPU 1.29s WALL ( 273 calls) addusdens : 2.03s CPU 1.26s WALL ( 21 calls) Called by *egterg: h_psi : 278.44s CPU 181.66s WALL ( 930 calls) s_psi : 5.65s CPU 4.70s WALL ( 930 calls) g_psi : 0.16s CPU 0.16s WALL ( 644 calls) cdiaghg : 36.30s CPU 35.51s WALL ( 917 calls) cegterg:over : 6.74s CPU 6.80s WALL ( 644 calls) cegterg:upda : 5.03s CPU 4.54s WALL ( 644 calls) cegterg:last : 2.20s CPU 2.17s WALL ( 273 calls) cdiaghg:chol : 1.16s CPU 1.15s WALL ( 917 calls) cdiaghg:inve : 0.77s CPU 0.82s WALL ( 917 calls) cdiaghg:para : 2.10s CPU 2.17s WALL ( 1834 calls) Called by h_psi: h_psi:vloc : 261.94s CPU 168.20s WALL ( 930 calls) h_psi:vnl : 16.04s CPU 13.12s WALL ( 930 calls) add_vuspsi : 7.34s CPU 5.99s WALL ( 930 calls) General routines calbec : 16.05s CPU 10.88s WALL ( 1203 calls) fft : 2.23s CPU 1.16s WALL ( 666 calls) ffts : 0.49s CPU 0.25s WALL ( 172 calls) fftw : 340.84s CPU 206.95s WALL ( 352428 calls) interpolate : 0.96s CPU 0.50s WALL ( 172 calls) Parallel routines fft_scatter : 208.46s CPU 137.78s WALL ( 353266 calls) PWSCF : 7m57.54s CPU 5m18.81s WALL This run was terminated on: 23:13:40 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=