Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 15 3154 3154 449 Max 57 57 16 3159 3159 456 Sum 2029 2029 559 113617 113617 16299 bravais-lattice index = 14 lattice parameter (alat) = 9.5771 a.u. unit-cell volume = 1175.0360 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.577131 celldm(2)= 1.000000 celldm(3)= 1.544594 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.544594 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647420 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2158065), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2158065), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2158065), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2158065), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2158065), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 113617 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.90 Mb ( 800, 156) NL pseudopotentials 1.86 Mb ( 400, 304) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3156) G-vector shells 0.01 Mb ( 1509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.62 Mb ( 800, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.45 Mb ( 304, 2, 156) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 129.99189, renormalised to 130.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 15.6 secs total energy = -1766.51728995 Ry Harris-Foulkes estimate = -1767.68051625 Ry estimated scf accuracy < 1.59465320 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.8 total cpu time spent up to now is 26.1 secs total energy = -1766.42355362 Ry Harris-Foulkes estimate = -1767.27558211 Ry estimated scf accuracy < 1.62090252 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.7 total cpu time spent up to now is 36.3 secs total energy = -1766.12997984 Ry Harris-Foulkes estimate = -1767.80625794 Ry estimated scf accuracy < 10.29767457 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.7 total cpu time spent up to now is 45.7 secs total energy = -1766.98832456 Ry Harris-Foulkes estimate = -1767.06038382 Ry estimated scf accuracy < 0.19082904 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.5 total cpu time spent up to now is 55.4 secs total energy = -1767.00682136 Ry Harris-Foulkes estimate = -1767.03644682 Ry estimated scf accuracy < 0.10461559 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-05, avg # of iterations = 2.7 total cpu time spent up to now is 63.6 secs total energy = -1767.02152172 Ry Harris-Foulkes estimate = -1767.02474562 Ry estimated scf accuracy < 0.01577590 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.9 total cpu time spent up to now is 70.9 secs total energy = -1767.02268535 Ry Harris-Foulkes estimate = -1767.02287355 Ry estimated scf accuracy < 0.00084146 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 4.1 total cpu time spent up to now is 80.6 secs total energy = -1767.02284374 Ry Harris-Foulkes estimate = -1767.02285791 Ry estimated scf accuracy < 0.00006046 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 2.1 total cpu time spent up to now is 88.6 secs total energy = -1767.02284908 Ry Harris-Foulkes estimate = -1767.02285146 Ry estimated scf accuracy < 0.00000755 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 2.2 total cpu time spent up to now is 96.4 secs total energy = -1767.02285013 Ry Harris-Foulkes estimate = -1767.02285018 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.6 total cpu time spent up to now is 106.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14209 PWs) bands (ev): -77.9545 -77.9545 -77.9537 -77.9537 -77.9275 -77.9275 -77.9275 -77.9275 -77.9268 -77.9268 -77.9268 -77.9268 -43.6693 -43.6693 -43.6691 -43.6691 -43.6566 -43.6566 -43.6565 -43.6565 -43.5923 -43.5923 -43.5922 -43.5922 -42.0239 -42.0239 -42.0236 -42.0236 -41.9758 -41.9758 -41.9757 -41.9757 -41.8835 -41.8835 -41.8831 -41.8831 -41.8507 -41.8507 -41.8502 -41.8502 -41.8432 -41.8432 -41.8430 -41.8430 -41.8098 -41.8098 -41.8093 -41.8093 0.9364 0.9364 2.5954 2.5954 4.5999 4.5999 5.6413 5.6413 6.2816 6.2816 6.8793 6.8793 8.2408 8.2408 8.4016 8.4016 8.4705 8.4705 9.5185 9.5185 9.5452 9.5452 9.5604 9.5604 9.6197 9.6197 10.3892 10.3892 10.4899 10.4899 10.5783 10.5783 10.9004 10.9004 10.9097 10.9097 11.2322 11.2322 11.2487 11.2487 11.2544 11.2544 11.2982 11.2982 11.3749 11.3749 11.3955 11.3955 11.4157 11.4157 11.5690 11.5690 11.5898 11.5898 11.7088 11.7088 11.7517 11.7517 12.6733 12.6733 12.6828 12.6828 13.0422 13.0422 13.0430 13.0430 13.0620 13.0620 13.0945 13.0945 13.1098 13.1098 13.1121 13.1121 13.1755 13.1755 13.1778 13.1778 13.1874 13.1874 13.2029 13.2029 13.6985 13.6985 14.1481 14.1481 14.1599 14.1599 14.5113 14.5113 14.7762 14.7762 14.8238 14.8238 14.8782 14.8782 16.3223 16.3223 16.4208 16.4208 17.1653 17.1653 17.2416 17.2416 17.8586 17.8586 18.3091 18.3091 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2158 ( 14226 PWs) bands (ev): -77.9546 -77.9546 -77.9540 -77.9540 -77.9274 -77.9274 -77.9274 -77.9274 -77.9271 -77.9271 -77.9271 -77.9271 -43.6693 -43.6693 -43.6691 -43.6691 -43.6566 -43.6566 -43.6565 -43.6565 -43.5925 -43.5925 -43.5922 -43.5922 -42.0239 -42.0239 -42.0236 -42.0236 -41.9758 -41.9758 -41.9757 -41.9757 -41.8835 -41.8835 -41.8832 -41.8832 -41.8508 -41.8508 -41.8503 -41.8503 -41.8432 -41.8432 -41.8430 -41.8430 -41.8097 -41.8097 -41.8094 -41.8094 1.1207 1.1207 2.1323 2.1323 4.9870 4.9870 5.8154 5.8154 6.3929 6.3929 6.7015 6.7015 7.9846 7.9846 8.5931 8.5931 8.6614 8.6614 9.1967 9.1967 9.5464 9.5464 9.6078 9.6078 9.7295 9.7295 9.8085 9.8085 9.9522 9.9522 10.8284 10.8284 10.9135 10.9135 11.0439 11.0439 11.0601 11.0601 11.1588 11.1588 11.1701 11.1701 11.2612 11.2612 11.2775 11.2775 11.3906 11.3906 11.5351 11.5351 11.5457 11.5457 11.6294 11.6294 11.8904 11.8904 11.9742 11.9742 13.0050 13.0050 13.0462 13.0462 13.0485 13.0485 13.0662 13.0662 13.1009 13.1009 13.1134 13.1134 13.1171 13.1171 13.1717 13.1717 13.1909 13.1909 13.1950 13.1950 13.3785 13.3785 13.4132 13.4132 13.8978 13.8978 14.1535 14.1535 14.1626 14.1626 14.4691 14.4691 14.5238 14.5238 14.9605 14.9605 15.5229 15.5229 15.8628 15.8628 15.9050 15.9050 16.5314 16.5314 17.1710 17.1710 17.3149 17.3149 17.5744 17.5744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 14188 PWs) bands (ev): -77.9516 -77.9516 -77.9509 -77.9509 -77.9294 -77.9294 -77.9294 -77.9294 -77.9273 -77.9273 -77.9272 -77.9272 -43.6658 -43.6658 -43.6654 -43.6654 -43.6534 -43.6534 -43.6531 -43.6531 -43.5976 -43.5976 -43.5975 -43.5975 -42.0162 -42.0162 -42.0158 -42.0158 -41.9718 -41.9718 -41.9717 -41.9717 -41.8900 -41.8900 -41.8896 -41.8896 -41.8517 -41.8517 -41.8513 -41.8513 -41.8451 -41.8451 -41.8447 -41.8447 -41.8139 -41.8139 -41.8133 -41.8133 1.2431 1.2431 2.8485 2.8485 4.8706 4.8706 5.1538 5.1538 5.6710 5.6710 5.9775 5.9775 8.1149 8.1149 8.2106 8.2106 8.9068 8.9068 9.4070 9.4070 9.5184 9.5184 9.6209 9.6209 10.0657 10.0657 10.2481 10.2481 10.6725 10.6725 10.8045 10.8045 10.9740 10.9740 11.0364 11.0364 11.1136 11.1136 11.1701 11.1701 11.2928 11.2928 11.3035 11.3035 11.3724 11.3724 11.4368 11.4368 11.4956 11.4956 11.5433 11.5433 11.5866 11.5866 11.7493 11.7493 11.8318 11.8318 12.6706 12.6706 12.6786 12.6786 12.9397 12.9397 12.9599 12.9599 13.0217 13.0217 13.0506 13.0506 13.1143 13.1143 13.1296 13.1296 13.1942 13.1942 13.2910 13.2910 13.3290 13.3290 13.5368 13.5368 13.6295 13.6295 14.1215 14.1215 14.2100 14.2100 14.7474 14.7474 14.7782 14.7782 14.9736 14.9736 15.3395 15.3395 15.9843 15.9843 16.1368 16.1368 16.9739 16.9739 17.2844 17.2844 17.6583 17.6583 18.2226 18.2226 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2158 ( 14223 PWs) bands (ev): -77.9521 -77.9521 -77.9519 -77.9519 -77.9295 -77.9295 -77.9293 -77.9293 -77.9274 -77.9274 -77.9273 -77.9273 -43.6657 -43.6657 -43.6655 -43.6655 -43.6533 -43.6533 -43.6532 -43.6532 -43.5978 -43.5978 -43.5978 -43.5978 -42.0161 -42.0161 -42.0159 -42.0159 -41.9718 -41.9718 -41.9717 -41.9717 -41.8900 -41.8900 -41.8898 -41.8898 -41.8519 -41.8519 -41.8516 -41.8516 -41.8451 -41.8451 -41.8448 -41.8448 -41.8138 -41.8138 -41.8135 -41.8135 1.4214 1.4214 2.4175 2.4175 5.1058 5.1058 5.3404 5.3404 5.6683 5.6683 6.0045 6.0045 7.9632 7.9632 8.4258 8.4258 9.0030 9.0030 9.0238 9.0238 9.3617 9.3617 9.3955 9.3955 10.0184 10.0184 10.2798 10.2798 10.6909 10.6909 10.7733 10.7733 10.9797 10.9797 11.0460 11.0460 11.1351 11.1351 11.2215 11.2215 11.2383 11.2383 11.3161 11.3161 11.3445 11.3445 11.4405 11.4405 11.5707 11.5707 11.6147 11.6147 11.6561 11.6561 11.7857 11.7857 11.8954 11.8954 12.8236 12.8236 12.9057 12.9057 12.9335 12.9335 13.0322 13.0322 13.0932 13.0932 13.1222 13.1222 13.1511 13.1511 13.1890 13.1890 13.2340 13.2340 13.2857 13.2857 13.4292 13.4292 13.5541 13.5541 13.8923 13.8923 14.1085 14.1085 14.2716 14.2716 14.4776 14.4776 14.5154 14.5154 15.1975 15.1975 15.5468 15.5468 15.9746 15.9746 16.0039 16.0039 16.4210 16.4210 16.4904 16.4904 16.6743 16.6743 17.3175 17.3175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 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 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 0.4619-0.0000 ( 14180 PWs) bands (ev): -77.9467 -77.9467 -77.9459 -77.9459 -77.9345 -77.9345 -77.9344 -77.9344 -77.9269 -77.9269 -77.9266 -77.9266 -43.6622 -43.6622 -43.6618 -43.6618 -43.6412 -43.6412 -43.6409 -43.6409 -43.6109 -43.6109 -43.6108 -43.6108 -42.0028 -42.0028 -42.0025 -42.0025 -41.9595 -41.9595 -41.9594 -41.9594 -41.9089 -41.9089 -41.9088 -41.9088 -41.8553 -41.8553 -41.8547 -41.8547 -41.8436 -41.8436 -41.8429 -41.8429 -41.8215 -41.8215 -41.8209 -41.8209 2.1343 2.1343 3.3225 3.3225 3.8286 3.8286 4.6676 4.6676 5.5187 5.5187 5.5360 5.5360 7.4714 7.4714 7.8790 7.8790 8.7690 8.7690 9.4433 9.4433 9.6324 9.6324 9.8733 9.8733 10.0367 10.0367 10.3457 10.3457 10.4894 10.4894 10.5553 10.5553 10.6697 10.6697 10.8423 10.8423 11.2974 11.2974 11.4717 11.4717 11.4864 11.4864 11.4963 11.4963 11.6758 11.6758 11.6937 11.6937 11.7292 11.7292 11.8766 11.8766 11.8965 11.8965 11.9707 11.9707 12.0055 12.0055 12.4409 12.4409 12.6036 12.6036 12.6244 12.6244 12.6628 12.6628 12.9471 12.9471 13.0268 13.0268 13.1004 13.1004 13.1281 13.1281 13.2000 13.2000 13.2013 13.2013 13.4148 13.4148 13.5209 13.5209 14.0557 14.0557 14.2373 14.2373 14.3878 14.3878 14.4901 14.4901 15.1788 15.1788 16.0049 16.0049 16.0902 16.0902 16.4731 16.4731 16.6095 16.6095 16.7146 16.7146 17.2281 17.2281 17.6061 17.6061 18.0064 18.0064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2158 ( 14199 PWs) bands (ev): -77.9467 -77.9467 -77.9462 -77.9462 -77.9349 -77.9349 -77.9345 -77.9345 -77.9270 -77.9270 -77.9267 -77.9267 -43.6621 -43.6621 -43.6620 -43.6620 -43.6411 -43.6411 -43.6411 -43.6411 -43.6109 -43.6109 -43.6109 -43.6109 -42.0027 -42.0027 -42.0026 -42.0026 -41.9596 -41.9596 -41.9595 -41.9595 -41.9089 -41.9089 -41.9089 -41.9089 -41.8552 -41.8552 -41.8549 -41.8549 -41.8434 -41.8434 -41.8431 -41.8431 -41.8214 -41.8214 -41.8212 -41.8212 2.2980 2.2980 3.1533 3.1533 3.7600 3.7600 4.4904 4.4904 5.4716 5.4716 5.6352 5.6352 7.9684 7.9684 8.0104 8.0104 9.0218 9.0218 9.2012 9.2012 9.3552 9.3552 9.5909 9.5909 9.8264 9.8264 10.1876 10.1876 10.5595 10.5595 10.7286 10.7286 10.8200 10.8200 11.1614 11.1614 11.2783 11.2783 11.3661 11.3661 11.4080 11.4080 11.5356 11.5356 11.6030 11.6030 11.6374 11.6374 11.6753 11.6753 11.7688 11.7688 11.9120 11.9120 11.9901 11.9901 12.2790 12.2790 12.4466 12.4466 12.5241 12.5241 12.6647 12.6647 12.8901 12.8901 13.0638 13.0638 13.1212 13.1212 13.1735 13.1735 13.1871 13.1871 13.2392 13.2392 13.3588 13.3588 13.4918 13.4918 13.7520 13.7520 13.8339 13.8339 14.2533 14.2533 14.3690 14.3690 14.5739 14.5739 14.8281 14.8281 15.3301 15.3301 15.7695 15.7695 15.9630 15.9630 16.4370 16.4370 16.6212 16.6212 16.7372 16.7372 16.9335 16.9335 17.8617 17.8617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9137 0.9137 0.0251 0.0251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 14182 PWs) bands (ev): -77.9480 -77.9480 -77.9473 -77.9473 -77.9333 -77.9333 -77.9331 -77.9331 -77.9268 -77.9268 -77.9268 -77.9268 -43.6625 -43.6625 -43.6622 -43.6622 -43.6447 -43.6447 -43.6445 -43.6445 -43.6075 -43.6075 -43.6074 -43.6074 -42.0050 -42.0050 -42.0048 -42.0048 -41.9636 -41.9636 -41.9636 -41.9636 -41.9036 -41.9036 -41.9035 -41.9035 -41.8549 -41.8549 -41.8543 -41.8543 -41.8433 -41.8433 -41.8428 -41.8428 -41.8206 -41.8206 -41.8200 -41.8200 1.8427 1.8427 3.2901 3.2901 4.5223 4.5223 4.6278 4.6278 5.2129 5.2129 5.3524 5.3524 7.8252 7.8252 8.3999 8.3999 8.6354 8.6354 9.2548 9.2548 9.3777 9.3777 9.8020 9.8020 10.3569 10.3569 10.4156 10.4156 10.4692 10.4692 10.6090 10.6090 10.7343 10.7343 11.0060 11.0060 11.1413 11.1413 11.2211 11.2211 11.2694 11.2694 11.5186 11.5186 11.5562 11.5562 11.6285 11.6285 11.7127 11.7127 11.7978 11.7978 11.8501 11.8501 11.9959 11.9959 12.0838 12.0838 12.4951 12.4951 12.6651 12.6651 12.6740 12.6740 12.8260 12.8260 12.8382 12.8382 12.9639 12.9639 12.9945 12.9945 13.0818 13.0818 13.2507 13.2507 13.3289 13.3289 13.4312 13.4312 13.6124 13.6124 14.0549 14.0549 14.0815 14.0815 14.4281 14.4281 14.6839 14.6839 15.1472 15.1472 15.5294 15.5294 15.7973 15.7973 16.3526 16.3526 16.4625 16.4625 16.9405 16.9405 17.1453 17.1453 17.7040 17.7040 17.8438 17.8438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2158 ( 14183 PWs) bands (ev): -77.9481 -77.9481 -77.9475 -77.9475 -77.9330 -77.9330 -77.9329 -77.9329 -77.9271 -77.9271 -77.9267 -77.9267 -43.6624 -43.6624 -43.6623 -43.6623 -43.6446 -43.6446 -43.6445 -43.6445 -43.6075 -43.6075 -43.6075 -43.6075 -42.0050 -42.0050 -42.0048 -42.0048 -41.9636 -41.9636 -41.9635 -41.9635 -41.9036 -41.9036 -41.9035 -41.9035 -41.8548 -41.8548 -41.8545 -41.8545 -41.8432 -41.8432 -41.8430 -41.8430 -41.8203 -41.8203 -41.8201 -41.8201 2.0112 2.0112 2.9420 2.9420 4.5704 4.5704 4.7466 4.7466 5.0674 5.0674 5.4215 5.4215 7.9329 7.9329 8.5315 8.5315 9.0100 9.0100 9.1015 9.1015 9.3913 9.3913 9.5328 9.5328 10.0586 10.0586 10.2805 10.2805 10.6239 10.6239 10.6839 10.6839 10.9414 10.9414 10.9894 10.9894 11.1152 11.1152 11.1384 11.1384 11.3101 11.3101 11.5287 11.5287 11.5417 11.5417 11.5511 11.5511 11.6968 11.6968 11.7729 11.7729 11.8058 11.8058 11.9980 11.9980 12.2749 12.2749 12.5244 12.5244 12.7003 12.7003 12.7674 12.7674 12.8093 12.8093 12.9392 12.9392 13.0545 13.0545 13.0895 13.0895 13.2999 13.2999 13.3452 13.3452 13.4332 13.4332 13.5155 13.5155 13.6460 13.6460 13.8511 13.8511 14.1132 14.1132 14.3384 14.3384 14.4670 14.4670 14.6084 14.6084 15.6361 15.6361 15.6800 15.6800 15.9930 15.9930 16.4019 16.4019 16.7315 16.7315 16.9287 16.9287 17.1386 17.1386 17.2969 17.2969 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 14218 PWs) bands (ev): -77.9438 -77.9438 -77.9434 -77.9434 -77.9380 -77.9380 -77.9377 -77.9377 -77.9274 -77.9274 -77.9267 -77.9267 -43.6614 -43.6614 -43.6609 -43.6609 -43.6335 -43.6335 -43.6333 -43.6333 -43.6190 -43.6190 -43.6189 -43.6189 -41.9978 -41.9978 -41.9975 -41.9975 -41.9542 -41.9542 -41.9539 -41.9539 -41.9179 -41.9179 -41.9179 -41.9179 -41.8567 -41.8567 -41.8560 -41.8560 -41.8396 -41.8396 -41.8390 -41.8390 -41.8269 -41.8269 -41.8263 -41.8263 2.9187 2.9187 3.0146 3.0146 4.0715 4.0715 4.0917 4.0917 4.7260 4.7260 5.8266 5.8266 7.4947 7.4947 7.9941 7.9941 8.6086 8.6086 8.8473 8.8473 9.9556 9.9556 10.0239 10.0239 10.2600 10.2600 10.2872 10.2872 10.5731 10.5731 10.6424 10.6424 10.7261 10.7261 10.8723 10.8723 11.0704 11.0704 11.2860 11.2860 11.3556 11.3556 11.4800 11.4800 11.6944 11.6944 11.7505 11.7505 11.9475 11.9475 11.9569 11.9569 12.1054 12.1054 12.2120 12.2120 12.3477 12.3477 12.3928 12.3928 12.4180 12.4180 12.4864 12.4864 12.6539 12.6539 12.7741 12.7741 12.9091 12.9091 12.9499 12.9499 12.9550 12.9550 13.0378 13.0378 13.4041 13.4041 13.4839 13.4839 13.7663 13.7663 14.0912 14.0912 14.1733 14.1733 14.4709 14.4709 15.0315 15.0315 15.4110 15.4110 15.5245 15.5245 15.7848 15.7848 16.7426 16.7426 16.8767 16.8767 17.3591 17.3591 17.4534 17.4534 17.7208 17.7208 17.7722 17.7722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7875 0.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2158 ( 14196 PWs) bands (ev): -77.9434 -77.9434 -77.9431 -77.9431 -77.9377 -77.9377 -77.9375 -77.9375 -77.9275 -77.9275 -77.9267 -77.9267 -43.6614 -43.6614 -43.6610 -43.6610 -43.6334 -43.6334 -43.6332 -43.6332 -43.6189 -43.6189 -43.6188 -43.6188 -41.9978 -41.9978 -41.9976 -41.9976 -41.9541 -41.9541 -41.9539 -41.9539 -41.9179 -41.9179 -41.9178 -41.9178 -41.8564 -41.8564 -41.8561 -41.8561 -41.8394 -41.8394 -41.8391 -41.8391 -41.8268 -41.8268 -41.8264 -41.8264 3.0336 3.0336 3.2144 3.2144 3.7435 3.7435 4.0631 4.0631 4.5953 4.5953 5.5265 5.5265 8.1456 8.1456 8.2991 8.2991 8.7286 8.7286 9.1832 9.1832 9.3869 9.3869 9.8014 9.8014 9.9886 9.9886 10.3252 10.3252 10.5614 10.5614 10.7271 10.7271 10.8898 10.8898 11.0686 11.0686 11.1891 11.1891 11.2097 11.2097 11.4038 11.4038 11.4660 11.4660 11.5178 11.5178 11.7104 11.7104 11.7502 11.7502 11.9438 11.9438 11.9849 11.9849 12.0820 12.0820 12.3720 12.3720 12.4209 12.4209 12.4669 12.4669 12.6154 12.6154 12.6979 12.6979 12.8623 12.8623 12.8968 12.8968 13.0940 13.0940 13.2093 13.2093 13.3845 13.3845 13.4452 13.4452 13.5879 13.5879 13.7799 13.7799 14.0264 14.0264 14.2009 14.2009 14.2586 14.2586 14.4570 14.4570 14.8074 14.8074 15.3915 15.3915 15.7301 15.7301 15.9501 15.9501 16.5451 16.5451 16.7021 16.7021 17.4436 17.4436 17.5075 17.5075 18.2087 18.2087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5767 0.5767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7841 ev ! total energy = -1767.02285018 Ry Harris-Foulkes estimate = -1767.02285018 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1307.42590817 Ry hartree contribution = 720.54828006 Ry xc contribution = -221.23090266 Ry ewald contribution = -958.91387172 Ry smearing contrib. (-TS) = -0.00044770 Ry convergence has been achieved in 11 iterations Writing output data file ZrxCoGex6.save init_run : 3.28s CPU 4.16s WALL ( 1 calls) electrons : 98.67s CPU 102.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.12s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.31s CPU 89.24s WALL ( 11 calls) sum_band : 11.51s CPU 11.56s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 0.74s CPU 0.75s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.28s WALL ( 230 calls) cegterg : 82.82s CPU 85.43s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.11s WALL ( 110 calls) addusdens : 0.10s CPU 0.09s WALL ( 11 calls) Called by *egterg: h_psi : 54.01s CPU 54.56s WALL ( 447 calls) s_psi : 3.29s CPU 3.32s WALL ( 447 calls) g_psi : 0.15s CPU 0.13s WALL ( 327 calls) cdiaghg : 15.00s CPU 15.23s WALL ( 437 calls) cegterg:over : 4.54s CPU 4.56s WALL ( 327 calls) cegterg:upda : 3.81s CPU 3.84s WALL ( 327 calls) cegterg:last : 1.57s CPU 1.58s WALL ( 110 calls) cdiaghg:chol : 1.01s CPU 0.97s WALL ( 437 calls) cdiaghg:inve : 0.66s CPU 0.74s WALL ( 437 calls) cdiaghg:para : 1.36s CPU 1.30s WALL ( 874 calls) Called by h_psi: h_psi:vloc : 44.26s CPU 44.72s WALL ( 447 calls) h_psi:vnl : 9.39s CPU 9.48s WALL ( 447 calls) add_vuspsi : 4.67s CPU 4.69s WALL ( 447 calls) General routines calbec : 6.51s CPU 6.59s WALL ( 557 calls) fft : 0.10s CPU 0.10s WALL ( 224 calls) fftw : 49.60s CPU 50.36s WALL ( 212324 calls) Parallel routines fft_scatter : 14.09s CPU 14.00s WALL ( 212548 calls) PWSCF : 1m45.64s CPU 1m52.22s WALL This run was terminated on: 17: 9:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=