Program PWSCF v.5.1.1 starts on 15Jun2016 at 10:31: 9 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 33 9 1477 1001 147 Max 44 34 10 1481 1020 152 Sum 2077 1605 437 70999 48425 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4502 a.u. unit-cell volume = 1144.9443 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.450185 celldm(2)= 1.001627 celldm(3)= 1.001627 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001627 0.000000 ) a(3) = ( 0.000000 0.000000 1.001627 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998375 -0.000000 ) b(3) = ( 0.000000 0.000000 0.998375 ) PseudoPot. # 1 for Fe read from file: /home/autes/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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 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 = 2 180 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 ) ( 0 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 ) ( 0 -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 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1996750), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3993501), wk = 0.0160000 k( 4) = ( 0.0000000 0.1996750 0.1996750), wk = 0.0320000 k( 5) = ( 0.0000000 0.1996750 0.3993501), wk = 0.0320000 k( 6) = ( 0.0000000 0.3993501 0.3993501), wk = 0.0320000 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.2000000 -0.0000000 0.1996750), wk = 0.0320000 k( 9) = ( 0.2000000 -0.0000000 0.3993501), wk = 0.0320000 k( 10) = ( 0.2000000 0.1996750 0.1996750), wk = 0.0640000 k( 11) = ( 0.2000000 0.1996750 0.3993501), wk = 0.0640000 k( 12) = ( 0.2000000 0.3993501 0.3993501), wk = 0.0640000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.4000000 -0.0000000 0.1996750), wk = 0.0320000 k( 15) = ( 0.4000000 -0.0000000 0.3993501), wk = 0.0320000 k( 16) = ( 0.4000000 0.1996750 0.1996750), wk = 0.0640000 k( 17) = ( 0.4000000 0.1996750 0.3993501), wk = 0.0640000 k( 18) = ( 0.4000000 0.3993501 0.3993501), wk = 0.0640000 k( 19) = ( 0.0000000 0.1996750 -0.0000000), wk = 0.0160000 k( 20) = ( 0.0000000 0.3993501 -0.0000000), wk = 0.0160000 k( 21) = ( 0.0000000 0.3993501 0.1996750), wk = 0.0320000 k( 22) = ( -0.2000000 0.1996750 0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.3993501 -0.0000000), wk = 0.0320000 k( 24) = ( -0.2000000 0.3993501 0.1996750), wk = 0.0640000 k( 25) = ( -0.4000000 0.1996750 0.0000000), wk = 0.0320000 k( 26) = ( -0.4000000 0.3993501 0.0000000), wk = 0.0320000 k( 27) = ( -0.4000000 0.3993501 0.1996750), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0640000 k( 17) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 19) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 21) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 22) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 24) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 26) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 27) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0640000 Dense grid: 70999 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 48425 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 270, 74) NL pseudopotentials 0.34 Mb ( 135, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1481) G-vector shells 0.01 Mb ( 709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 270, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.37 Mb ( 164, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 61.99817, renormalised to 62.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 56.4 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 70.6 secs total energy = -442.95306928 Ry Harris-Foulkes estimate = -443.59497928 Ry estimated scf accuracy < 1.34036402 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.6 total cpu time spent up to now is 86.8 secs total energy = -442.99155465 Ry Harris-Foulkes estimate = -444.53569273 Ry estimated scf accuracy < 11.37350648 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.2 total cpu time spent up to now is 99.7 secs total energy = -443.34656502 Ry Harris-Foulkes estimate = -444.04137734 Ry estimated scf accuracy < 18.02887766 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 1.9 total cpu time spent up to now is 109.2 secs total energy = -443.58438683 Ry Harris-Foulkes estimate = -443.61533512 Ry estimated scf accuracy < 0.33034497 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.4 total cpu time spent up to now is 118.3 secs total energy = -443.55592370 Ry Harris-Foulkes estimate = -443.59632970 Ry estimated scf accuracy < 0.11742204 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.4 total cpu time spent up to now is 133.5 secs total energy = -443.56296282 Ry Harris-Foulkes estimate = -443.62182471 Ry estimated scf accuracy < 0.62620738 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.4 total cpu time spent up to now is 142.8 secs total energy = -443.58945440 Ry Harris-Foulkes estimate = -443.59048991 Ry estimated scf accuracy < 0.02024914 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 1.1 total cpu time spent up to now is 152.2 secs total energy = -443.58850498 Ry Harris-Foulkes estimate = -443.59022242 Ry estimated scf accuracy < 0.01416400 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 161.9 secs total energy = -443.58902895 Ry Harris-Foulkes estimate = -443.58958930 Ry estimated scf accuracy < 0.00308154 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 4.0 total cpu time spent up to now is 174.9 secs total energy = -443.58945873 Ry Harris-Foulkes estimate = -443.58967809 Ry estimated scf accuracy < 0.00098810 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.3 total cpu time spent up to now is 185.1 secs total energy = -443.58956720 Ry Harris-Foulkes estimate = -443.58958104 Ry estimated scf accuracy < 0.00011055 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.5 total cpu time spent up to now is 195.4 secs total energy = -443.58957324 Ry Harris-Foulkes estimate = -443.58957766 Ry estimated scf accuracy < 0.00002848 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 2.6 total cpu time spent up to now is 208.6 secs total energy = -443.58957612 Ry Harris-Foulkes estimate = -443.58957780 Ry estimated scf accuracy < 0.00001678 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 217.5 secs total energy = -443.58957665 Ry Harris-Foulkes estimate = -443.58957705 Ry estimated scf accuracy < 0.00000244 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 2.2 total cpu time spent up to now is 227.7 secs total energy = -443.58957691 Ry Harris-Foulkes estimate = -443.58957692 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.1 total cpu time spent up to now is 242.6 secs total energy = -443.58957695 Ry Harris-Foulkes estimate = -443.58957696 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 1.1 total cpu time spent up to now is 251.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -7.7245 -7.7245 -6.6119 -6.6119 -6.6100 -6.6100 -6.6089 -6.6089 0.6063 0.6063 0.8079 0.8079 0.9836 0.9836 2.2928 2.2928 2.3283 2.3283 2.3441 2.3441 2.8277 2.8277 2.9185 2.9185 3.0363 3.0363 3.1013 3.1013 3.1518 3.1518 3.2483 3.2483 3.2795 3.2795 3.2953 3.2953 3.9925 3.9925 4.1302 4.1302 4.3119 4.3119 4.3877 4.3877 4.4664 4.4664 4.7060 4.7060 4.8386 4.8386 4.9601 4.9601 5.6657 5.6657 5.7334 5.7334 5.7737 5.7737 5.8325 5.8325 6.0413 6.0413 6.0943 6.0943 6.1958 6.1958 7.6647 7.6647 8.0342 8.0342 8.1308 8.1308 8.8476 8.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1997 ( 6055 PWs) bands (ev): -7.6411 -7.6411 -6.7213 -6.7213 -6.6104 -6.6091 -6.6084 -6.6070 0.7433 0.7439 0.9224 0.9282 1.1080 1.1153 2.1575 2.1603 2.3263 2.3389 2.3516 2.3621 2.7080 2.7557 2.8187 2.8401 2.8741 2.8758 3.0235 3.0416 3.1695 3.1789 3.2295 3.2307 3.2650 3.2709 3.3258 3.3444 3.9363 3.9554 4.0735 4.0788 4.1542 4.1635 4.2735 4.3068 4.5163 4.5221 4.5840 4.5981 4.7332 4.7743 4.9039 4.9130 5.4809 5.5309 5.7119 5.7248 5.9521 5.9753 6.0265 6.0329 6.0707 6.1002 6.2636 6.2880 6.3153 6.3482 7.4660 7.5369 7.6162 7.6257 7.7940 7.8456 9.6702 9.6719 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 0.9999 0.9994 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3994 ( 6018 PWs) bands (ev): -7.4354 -7.4353 -6.9731 -6.9731 -6.6071 -6.6066 -6.6040 -6.6035 1.0604 1.0608 1.1824 1.1858 1.4371 1.4463 1.8378 1.8448 2.3012 2.3093 2.3457 2.3481 2.3716 2.3792 2.3834 2.3876 2.8761 2.8987 3.0050 3.0236 3.1439 3.1625 3.2192 3.2285 3.2567 3.2577 3.4263 3.4344 3.8273 3.8353 3.9842 3.9903 4.0381 4.0471 4.1274 4.1397 4.4351 4.4666 4.5398 4.5421 4.6093 4.6403 4.9111 4.9159 5.4665 5.5020 5.5965 5.6170 6.1293 6.1316 6.2019 6.2153 6.3741 6.3880 6.5481 6.5815 6.6826 6.7285 7.0882 7.1098 7.1559 7.1937 7.2474 7.3120 10.6510 10.6545 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 0.9560 0.8863 0.0001 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 0.1997 0.1997 ( 6024 PWs) bands (ev): -7.5561 -7.5560 -6.7202 -6.7189 -6.7083 -6.7066 -6.6170 -6.6146 0.8454 0.8468 1.0496 1.0635 1.1969 1.2094 2.0492 2.0592 2.3167 2.3233 2.3481 2.3630 2.5686 2.5864 2.7216 2.7656 2.7869 2.8025 2.8940 2.9493 3.0783 3.0987 3.2045 3.2437 3.2786 3.2932 3.4091 3.4330 3.8358 3.8716 4.0409 4.0657 4.1102 4.1241 4.1686 4.2159 4.3995 4.4484 4.6133 4.6674 4.8314 4.8575 4.8853 4.9037 5.5863 5.6421 5.7865 5.8266 5.9984 6.0126 6.0579 6.0641 6.1360 6.1760 6.1982 6.2121 6.5646 6.6270 7.1052 7.1662 7.3384 7.3647 7.9345 7.9507 10.0466 10.0534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1997 0.3994 ( 6042 PWs) bands (ev): -7.3633 -7.3629 -6.9373 -6.9362 -6.6893 -6.6873 -6.6386 -6.6363 1.0434 1.0452 1.3026 1.3179 1.4507 1.4650 1.7709 1.7846 2.1334 2.1587 2.3068 2.3234 2.3545 2.3804 2.4374 2.4713 2.7795 2.8080 2.8697 2.9260 3.0280 3.0499 3.2147 3.2506 3.2744 3.2798 3.4947 3.5206 3.7164 3.7534 3.9731 4.0041 4.0564 4.0822 4.1088 4.1499 4.4326 4.4826 4.6207 4.6646 4.7168 4.7377 4.8812 4.9008 5.6148 5.6654 5.7079 5.7553 6.0948 6.1026 6.2467 6.2686 6.3643 6.3868 6.4390 6.4493 6.7961 6.8040 6.8709 6.9012 7.0121 7.0334 7.5411 7.5623 10.9299 10.9484 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 0.9780 0.8950 0.1555 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3994 0.3994 ( 6042 PWs) bands (ev): -7.1750 -7.1741 -6.8946 -6.8931 -6.8450 -6.8431 -6.7250 -6.7227 1.0346 1.0373 1.4768 1.4852 1.5524 1.6051 1.6991 1.7314 1.8922 1.9190 2.2907 2.2983 2.4059 2.4201 2.4361 2.4642 2.5437 2.5717 2.7336 2.7418 2.8771 2.8950 3.1962 3.2193 3.3356 3.3387 3.5874 3.5927 3.6359 3.6629 3.9388 3.9441 4.0202 4.0336 4.1984 4.2106 4.5359 4.5548 4.7024 4.7341 4.7787 4.8173 4.9150 4.9259 5.6683 5.6795 5.7175 5.7599 6.2770 6.2873 6.3149 6.3235 6.3484 6.3859 6.5137 6.5411 6.7197 6.7397 6.8245 6.8600 7.1356 7.1579 7.5663 7.5838 11.1220 11.1246 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 0.9999 0.9994 0.9989 0.9931 0.9009 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6039 PWs) bands (ev): -7.6377 -7.6377 -6.7269 -6.7269 -6.6103 -6.6087 -6.6077 -6.6061 0.7542 0.7550 0.9418 0.9462 1.0981 1.1024 2.1838 2.1846 2.3284 2.3411 2.3660 2.3784 2.6368 2.6414 2.8253 2.8278 2.9213 2.9243 2.9573 3.0021 3.0691 3.1397 3.1946 3.1962 3.2034 3.2367 3.4786 3.4798 3.7833 3.7893 4.0760 4.0893 4.1082 4.1143 4.1918 4.1948 4.5388 4.5394 4.7362 4.7372 4.9950 5.0015 5.1560 5.1617 5.6452 5.6731 5.7415 5.7683 5.7827 5.7948 5.9018 5.9145 6.0716 6.0733 6.0939 6.1003 6.2442 6.2516 7.2973 7.2984 7.8135 7.8315 7.9049 7.9254 9.6190 9.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1997 ( 6026 PWs) bands (ev): -7.5590 -7.5589 -6.7152 -6.7137 -6.7085 -6.7073 -6.6178 -6.6156 0.8712 0.8754 1.0166 1.0279 1.1944 1.2083 2.0619 2.0814 2.3140 2.3167 2.3656 2.3740 2.5342 2.5548 2.7244 2.7504 2.7982 2.8257 2.9527 2.9995 3.0199 3.0639 3.1039 3.1214 3.2445 3.2701 3.4901 3.5112 3.7517 3.7716 4.0069 4.0329 4.0795 4.0872 4.1745 4.2126 4.5982 4.6371 4.7426 4.7689 4.8293 4.8478 5.0492 5.0614 5.5119 5.5638 5.7853 5.8054 5.8345 5.8489 6.0176 6.0444 6.1345 6.1833 6.2587 6.3153 6.4117 6.4254 7.1166 7.1434 7.5364 7.5625 7.8640 7.8903 10.0336 10.0384 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 0.9994 0.5773 0.3335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.3994 ( 6044 PWs) bands (ev): -7.3653 -7.3649 -6.9389 -6.9378 -6.6861 -6.6841 -6.6377 -6.6354 1.1334 1.1480 1.1846 1.2133 1.4571 1.4824 1.7655 1.7876 2.1602 2.1886 2.2977 2.3257 2.3659 2.3807 2.4174 2.4490 2.7741 2.7799 2.8886 2.9696 3.0167 3.0410 3.0470 3.0941 3.2844 3.3065 3.4974 3.5649 3.7343 3.7460 3.9193 3.9538 4.0606 4.0814 4.1519 4.1990 4.4778 4.5150 4.7265 4.7538 4.8097 4.8362 4.9393 4.9496 5.5245 5.5573 5.6800 5.6990 6.0307 6.0647 6.1079 6.1500 6.3289 6.3443 6.5860 6.6296 6.7969 6.8106 6.9168 6.9627 7.0264 7.0596 7.4771 7.5026 10.9543 10.9663 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 0.9983 0.9949 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 0.1997 0.1997 ( 6022 PWs) bands (ev): -7.4793 -7.4793 -6.7164 -6.7147 -6.7099 -6.7087 -6.7046 -6.7029 0.9319 0.9331 1.0844 1.0992 1.2463 1.2665 1.9412 1.9441 2.3156 2.3306 2.3497 2.3762 2.5178 2.5408 2.6119 2.6385 2.6596 2.6766 2.9144 2.9369 2.9891 2.9972 3.0923 3.1277 3.2771 3.2862 3.5667 3.5802 3.6964 3.7378 3.9948 4.0292 4.0789 4.0841 4.1118 4.1352 4.5232 4.5738 4.7698 4.7948 4.9235 4.9318 4.9864 5.0068 5.6134 5.6705 5.7602 5.7931 5.9285 5.9673 6.0667 6.0787 6.1958 6.2059 6.3685 6.3966 6.6107 6.6617 6.8699 6.9020 7.5830 7.5916 7.7933 7.8100 10.0703 10.0716 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 0.9703 0.8053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1997 0.3994 ( 6053 PWs) bands (ev): -7.2997 -7.2993 -6.9114 -6.9101 -6.7088 -6.7069 -6.7036 -6.7026 1.0594 1.0638 1.1852 1.2086 1.4030 1.4236 1.6612 1.6754 2.2264 2.2511 2.3069 2.3232 2.3773 2.3934 2.4266 2.4602 2.6474 2.6562 2.8718 2.9228 2.9819 3.0027 3.0977 3.1274 3.2979 3.3052 3.5702 3.6195 3.7106 3.7274 3.9319 3.9793 4.0703 4.0930 4.1203 4.1523 4.5051 4.5533 4.7525 4.7843 4.8355 4.8661 4.9444 4.9694 5.6159 5.6665 5.7346 5.7830 6.0759 6.1009 6.2689 6.2756 6.3143 6.3510 6.5816 6.6113 6.7386 6.7550 6.9682 7.0032 7.2286 7.2576 7.4620 7.4828 10.6268 10.6347 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 0.9994 0.9916 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 0.3994 0.3994 ( 6012 PWs) bands (ev): -7.1302 -7.1295 -6.8836 -6.8824 -6.8429 -6.8412 -6.7610 -6.7591 0.9464 0.9485 1.2345 1.2509 1.3287 1.3437 1.4458 1.4537 2.2455 2.2774 2.3353 2.3532 2.4337 2.4534 2.4755 2.4970 2.5264 2.5487 2.8112 2.8319 2.8804 2.9022 3.1676 3.1790 3.2858 3.3003 3.6203 3.6460 3.7505 3.7627 3.9393 3.9636 3.9938 4.0265 4.1848 4.1951 4.6053 4.6434 4.7601 4.7812 4.8487 4.8568 5.0089 5.0164 5.6488 5.6642 5.7125 5.7441 6.3005 6.3216 6.4678 6.4790 6.5014 6.5285 6.6406 6.6570 6.8047 6.8081 6.9965 7.0172 7.2034 7.2177 7.5454 7.5586 10.6383 10.6420 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 0.9998 0.9990 0.0216 0.0096 0.0019 0.0003 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 = 0.4000-0.0000-0.0000 ( 6030 PWs) bands (ev): -7.4154 -7.4154 -6.9971 -6.9971 -6.6066 -6.6058 -6.6035 -6.6027 1.1178 1.1202 1.2864 1.3131 1.3626 1.3912 1.8238 1.8266 2.0978 2.1048 2.3654 2.3703 2.4171 2.4335 2.4434 2.4617 2.8332 2.8344 2.9060 2.9193 3.0115 3.0383 3.1062 3.1197 3.2992 3.3013 3.5090 3.5285 3.6238 3.6454 3.9543 3.9637 3.9904 3.9998 4.1260 4.1327 4.5255 4.5256 4.5846 4.5868 5.3473 5.3694 5.4293 5.4470 5.6151 5.6492 5.7024 5.7317 5.7970 5.8000 5.9842 5.9856 6.0029 6.0080 6.0815 6.0844 6.5413 6.5436 6.9738 6.9738 7.4944 7.5066 7.5502 7.5637 10.6465 10.6469 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1997 ( 6046 PWs) bands (ev): -7.3492 -7.3488 -6.9625 -6.9614 -6.6799 -6.6777 -6.6383 -6.6358 1.1490 1.1623 1.3022 1.3183 1.4077 1.4438 1.7554 1.7740 2.0443 2.0852 2.2772 2.3407 2.3867 2.4080 2.4292 2.4683 2.7483 2.7653 2.8974 2.9251 2.9467 2.9581 2.9852 3.0032 3.3041 3.3415 3.5297 3.5863 3.6236 3.6653 3.9149 3.9389 4.0580 4.0753 4.1250 4.1377 4.5778 4.6068 4.7147 4.7262 5.0970 5.1021 5.3509 5.3596 5.5618 5.6185 5.7691 5.7768 5.9155 5.9178 5.9700 6.0239 6.1460 6.1887 6.2190 6.2604 6.6609 6.6639 6.9610 6.9870 7.1967 7.2091 7.6303 7.6572 10.9030 10.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.3994 ( 6037 PWs) bands (ev): -7.1878 -7.1870 -6.8801 -6.8785 -6.8544 -6.8529 -6.7156 -6.7134 1.1596 1.1628 1.3473 1.3546 1.5535 1.5839 1.7019 1.7248 1.9363 1.9497 2.3016 2.3426 2.3641 2.3784 2.4302 2.4407 2.4809 2.5187 2.7870 2.8017 2.8715 2.8736 2.9698 2.9914 3.3265 3.3530 3.5505 3.6211 3.6681 3.6980 3.8562 3.8727 4.1141 4.1242 4.1674 4.1868 4.5540 4.5850 4.8458 4.8640 4.9102 4.9212 5.2475 5.2549 5.5900 5.6337 5.7988 5.8277 6.0059 6.0105 6.0915 6.1172 6.2360 6.2581 6.5502 6.5587 6.7542 6.7743 6.9966 7.0108 7.1055 7.1310 7.5715 7.6022 11.3559 11.3752 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1997 0.1997 ( 6050 PWs) bands (ev): -7.2845 -7.2840 -6.9330 -6.9316 -6.7066 -6.7052 -6.7010 -6.6989 1.0849 1.0966 1.2553 1.2720 1.3422 1.3836 1.6556 1.6681 2.1312 2.1756 2.3204 2.3509 2.3750 2.4060 2.4648 2.4964 2.6550 2.6716 2.8554 2.8755 2.8951 2.9162 2.9584 3.0125 3.3501 3.3771 3.5587 3.6015 3.6747 3.6916 3.9348 3.9748 4.0174 4.0242 4.1289 4.1408 4.5900 4.6180 4.8673 4.8933 5.1135 5.1215 5.1472 5.1577 5.6377 5.7085 5.7240 5.7394 5.8582 5.9225 6.1116 6.1322 6.2598 6.2615 6.5975 6.6336 6.6699 6.6855 6.9075 6.9378 7.3414 7.3634 7.5258 7.5361 10.5797 10.5850 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 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 = 0.4000 0.1997 0.3994 ( 6015 PWs) bands (ev): -7.1401 -7.1395 -6.8725 -6.8709 -6.8493 -6.8478 -6.7549 -6.7531 1.0261 1.0301 1.1444 1.1651 1.3246 1.3552 1.4504 1.4667 2.2562 2.2794 2.3610 2.3941 2.4110 2.4433 2.4616 2.4948 2.5069 2.5344 2.7935 2.8340 2.9008 2.9244 2.9419 2.9640 3.3763 3.3992 3.5554 3.6126 3.7309 3.7626 3.9105 3.9250 4.0985 4.1079 4.1344 4.1539 4.6192 4.6563 4.8425 4.8804 4.9889 5.0000 5.1609 5.1661 5.5921 5.6480 5.7155 5.7731 6.0779 6.0963 6.3325 6.3348 6.4195 6.4455 6.7311 6.7655 6.8573 6.8670 7.1054 7.1143 7.1919 7.1993 7.5122 7.5329 10.6513 10.6595 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 0.9978 0.9974 0.4346 0.1024 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 = 0.4000 0.3994 0.3994 ( 6016 PWs) bands (ev): -7.0209 -7.0207 -6.8658 -6.8650 -6.8543 -6.8537 -6.8408 -6.8398 0.8235 0.8245 0.9348 0.9432 1.1219 1.1344 1.1856 1.1892 2.3941 2.4154 2.4754 2.4931 2.5174 2.5265 2.5532 2.5780 2.5812 2.5938 2.8259 2.8385 2.8453 2.8553 2.9694 2.9941 3.4144 3.4218 3.5704 3.5984 3.8766 3.8929 3.9734 3.9855 4.0117 4.0248 4.1525 4.1639 4.7141 4.7470 4.8595 4.8882 4.9439 4.9656 5.1476 5.1596 5.6154 5.6519 5.7074 5.7257 6.3799 6.3974 6.6509 6.6564 6.7992 6.8166 6.8700 6.8831 6.9809 7.0072 7.2784 7.2914 7.3469 7.3535 7.4957 7.4997 10.0699 10.0730 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 0.9341 0.7963 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 0.1997-0.0000 ( 6055 PWs) bands (ev): -7.6346 -7.6345 -6.7329 -6.7328 -6.6091 -6.6082 -6.6064 -6.6055 0.7536 0.7548 0.9374 0.9463 1.1087 1.1190 2.1800 2.1828 2.3131 2.3134 2.3515 2.3530 2.6972 2.7358 2.8228 2.8388 2.8708 2.8778 2.9878 3.0221 3.0973 3.1147 3.2320 3.2430 3.2854 3.2963 3.3354 3.3575 3.9079 3.9448 4.0593 4.0625 4.1330 4.1473 4.2765 4.3202 4.4990 4.5515 4.5826 4.6384 4.7485 4.7600 4.9740 4.9749 5.5196 5.5578 5.7849 5.7916 5.9037 5.9317 5.9768 5.9862 6.1096 6.1305 6.2602 6.2679 6.3120 6.3345 7.4480 7.5212 7.5994 7.6086 7.7883 7.8441 9.6560 9.6560 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 0.9995 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3994-0.0000 ( 6018 PWs) bands (ev): -7.3950 -7.3950 -7.0218 -7.0217 -6.6063 -6.6059 -6.6019 -6.6016 1.1097 1.1106 1.2587 1.2671 1.4416 1.4599 1.8211 1.8301 2.2250 2.2363 2.3114 2.3244 2.3638 2.3742 2.3793 2.3835 2.8302 2.8396 2.9902 3.0002 3.0349 3.0374 3.2679 3.2679 3.2936 3.2991 3.4165 3.4294 3.7681 3.7805 3.9525 3.9605 4.0418 4.0455 4.1385 4.1531 4.3878 4.4171 4.6104 4.6354 4.7473 4.7483 4.9514 4.9544 5.4735 5.4934 5.6994 5.7052 6.1269 6.1362 6.1903 6.1971 6.4152 6.4303 6.5613 6.5963 6.6647 6.7144 7.0214 7.0835 7.1147 7.1232 7.1919 7.2522 10.6571 10.6584 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 0.5139 0.2582 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 0.3994 0.1997 ( 6042 PWs) bands (ev): -7.3308 -7.3303 -6.9844 -6.9834 -6.6768 -6.6742 -6.6405 -6.6376 1.0794 1.0812 1.3617 1.3815 1.4493 1.4643 1.7621 1.7760 2.1063 2.1352 2.2723 2.2992 2.3603 2.3627 2.3888 2.4250 2.7944 2.8170 2.8673 2.8951 2.9619 2.9732 3.2147 3.2604 3.3020 3.3114 3.4930 3.5134 3.7035 3.7299 3.9475 3.9719 4.0693 4.0937 4.1267 4.1394 4.4240 4.4642 4.6278 4.6899 4.7669 4.8283 4.9203 4.9361 5.6106 5.6463 5.7929 5.8171 6.1188 6.1329 6.2228 6.2307 6.3561 6.3752 6.4654 6.4854 6.7950 6.8101 6.8756 6.8953 6.9487 6.9573 7.5033 7.5249 10.9678 10.9808 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 0.9879 0.9524 0.0258 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1997 0.0000 ( 6026 PWs) bands (ev): -7.5529 -7.5527 -6.7200 -6.7183 -6.7131 -6.7118 -6.6165 -6.6141 0.8716 0.8735 1.0315 1.0408 1.2041 1.2213 2.0677 2.0855 2.3222 2.3259 2.3564 2.3600 2.4789 2.4924 2.7705 2.8042 2.8269 2.8643 2.9329 2.9490 2.9907 3.0254 3.0677 3.0853 3.2589 3.2780 3.5154 3.5292 3.7242 3.7642 4.0095 4.0376 4.0859 4.0944 4.1330 4.1709 4.5868 4.6451 4.7304 4.7737 4.8883 4.9021 5.0876 5.0940 5.5516 5.5963 5.7795 5.7926 5.8358 5.8523 6.0160 6.0404 6.1560 6.2067 6.2477 6.3078 6.3830 6.4054 7.0964 7.1264 7.5470 7.5691 7.8571 7.8789 10.0274 10.0314 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 0.9996 0.9187 0.6852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3994-0.0000 ( 6044 PWs) bands (ev): -7.3279 -7.3274 -6.9831 -6.9821 -6.6815 -6.6790 -6.6402 -6.6375 1.1483 1.1585 1.2413 1.2654 1.4796 1.5172 1.7668 1.7909 2.0868 2.1154 2.2932 2.3206 2.3612 2.3845 2.3886 2.4245 2.7663 2.7714 2.8842 2.9538 2.9607 2.9986 3.0313 3.0559 3.3077 3.3197 3.5309 3.5806 3.6875 3.7212 3.9101 3.9435 4.0695 4.0883 4.1060 4.1434 4.4566 4.5034 4.7844 4.8084 4.9010 4.9028 5.0040 5.0104 5.5310 5.5569 5.7485 5.7596 6.0234 6.0555 6.1207 6.1541 6.3618 6.3791 6.5825 6.6316 6.7960 6.8069 6.8709 6.9093 6.9914 7.0191 7.4508 7.4771 10.9758 10.9830 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 0.9817 0.9377 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 0.3994 0.1997 ( 6053 PWs) bands (ev): -7.2697 -7.2692 -6.9532 -6.9520 -6.7050 -6.7035 -6.6979 -6.6969 1.0706 1.0750 1.2258 1.2481 1.4017 1.4258 1.6598 1.6714 2.2106 2.2394 2.2719 2.2909 2.3632 2.3934 2.4102 2.4426 2.6827 2.6942 2.8656 2.8988 2.9256 2.9388 3.1036 3.1198 3.2974 3.3202 3.6221 3.6546 3.6661 3.6938 3.9316 3.9724 4.0387 4.0724 4.1276 4.1375 4.4851 4.5305 4.7944 4.8246 4.8790 4.9069 4.9941 5.0018 5.6118 5.6523 5.7909 5.8268 6.1027 6.1260 6.2423 6.2481 6.3297 6.3667 6.5886 6.6150 6.7375 6.7497 6.9662 7.0007 7.1786 7.2065 7.4486 7.4665 10.6667 10.6711 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 0.9982 0.9739 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 =-0.4000 0.1997 0.0000 ( 6046 PWs) bands (ev): -7.3443 -7.3439 -6.9598 -6.9586 -6.6866 -6.6845 -6.6401 -6.6375 1.1321 1.1416 1.2972 1.3133 1.4276 1.4751 1.7597 1.7822 2.0056 2.0407 2.3254 2.3669 2.3919 2.4264 2.4381 2.4780 2.7883 2.8052 2.8569 2.8660 2.9069 2.9229 2.9870 2.9990 3.3236 3.3525 3.5439 3.5676 3.6417 3.6445 3.9205 3.9412 4.0191 4.0390 4.1181 4.1359 4.5759 4.6141 4.7581 4.7716 5.1083 5.1195 5.3561 5.3676 5.5871 5.6494 5.7314 5.7443 5.9337 5.9493 5.9763 6.0171 6.1557 6.1854 6.2231 6.2578 6.6437 6.6482 6.9557 6.9825 7.2151 7.2270 7.6270 7.6536 10.8846 10.8997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3994 0.0000 ( 6037 PWs) bands (ev): -7.1582 -7.1572 -6.8881 -6.8866 -6.8640 -6.8621 -6.7302 -6.7278 1.1439 1.1464 1.3234 1.3296 1.5252 1.5491 1.7995 1.8222 1.8957 1.9468 2.3142 2.3427 2.3906 2.3942 2.4384 2.4702 2.4877 2.5063 2.7709 2.7768 2.8405 2.8507 2.9215 2.9456 3.3739 3.3954 3.5475 3.6098 3.6632 3.6817 3.8391 3.8565 4.1048 4.1109 4.1179 4.1378 4.5149 4.5447 4.9387 4.9528 4.9835 4.9967 5.2507 5.2602 5.5948 5.6362 5.8034 5.8366 6.0143 6.0211 6.1186 6.1380 6.2691 6.2913 6.5666 6.5696 6.7325 6.7488 7.0064 7.0206 7.0722 7.0963 7.5854 7.6144 11.2113 11.2286 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 0.9999 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 =-0.4000 0.3994 0.1997 ( 6015 PWs) bands (ev): -7.1170 -7.1162 -6.8797 -6.8784 -6.8596 -6.8580 -6.7621 -6.7601 1.0102 1.0134 1.1427 1.1577 1.3260 1.3517 1.4721 1.4812 2.2663 2.2904 2.3629 2.3704 2.4362 2.4586 2.4700 2.5026 2.5220 2.5396 2.7929 2.8298 2.8604 2.8929 2.9115 2.9424 3.4024 3.4132 3.5634 3.6102 3.7512 3.7594 3.8996 3.9170 4.0530 4.0657 4.1281 4.1421 4.5848 4.6157 4.9212 4.9537 5.0125 5.0220 5.1780 5.1817 5.5882 5.6288 5.7533 5.8000 6.0924 6.1070 6.3290 6.3345 6.4454 6.4711 6.7361 6.7729 6.8445 6.8546 7.1010 7.1114 7.1733 7.1823 7.5261 7.5453 10.6210 10.6310 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 0.9983 0.9975 0.1028 0.0171 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 6.4160 ev ! total energy = -443.58957695 Ry Harris-Foulkes estimate = -443.58957696 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.82201764 Ry hartree contribution = 156.96174053 Ry xc contribution = -167.10574156 Ry ewald contribution = -232.62317504 Ry smearing contrib. (-TS) = -0.00038324 Ry convergence has been achieved in 17 iterations Writing output data file FeCuSe2.save init_run : 9.27s CPU 25.28s WALL ( 1 calls) electrons : 187.95s CPU 195.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 5.71s WALL ( 1 calls) potinit : 0.57s CPU 2.96s WALL ( 1 calls) Called by electrons: c_bands : 158.75s CPU 163.17s WALL ( 17 calls) sum_band : 23.26s CPU 24.26s WALL ( 17 calls) v_of_rho : 0.42s CPU 1.66s WALL ( 18 calls) v_h : 0.01s CPU 0.02s WALL ( 18 calls) v_xc : 0.40s CPU 1.13s WALL ( 18 calls) newd : 5.11s CPU 5.58s WALL ( 18 calls) mix_rho : 0.46s CPU 1.68s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.50s WALL ( 945 calls) cegterg : 151.61s CPU 155.53s WALL ( 459 calls) Called by sum_band: sum_band:bec : 2.64s CPU 2.77s WALL ( 459 calls) addusdens : 1.69s CPU 1.69s WALL ( 17 calls) Called by *egterg: h_psi : 75.41s CPU 77.05s WALL ( 1550 calls) s_psi : 9.93s CPU 10.07s WALL ( 1550 calls) g_psi : 0.19s CPU 0.18s WALL ( 1064 calls) cdiaghg : 38.29s CPU 38.11s WALL ( 1523 calls) cegterg:over : 13.21s CPU 12.99s WALL ( 1064 calls) cegterg:upda : 2.83s CPU 3.14s WALL ( 1064 calls) cegterg:last : 1.79s CPU 1.94s WALL ( 459 calls) Called by h_psi: h_psi:vloc : 55.90s CPU 56.80s WALL ( 1550 calls) h_psi:vnl : 19.35s CPU 20.01s WALL ( 1550 calls) add_vuspsi : 7.70s CPU 8.25s WALL ( 1550 calls) General routines calbec : 16.54s CPU 16.52s WALL ( 2009 calls) fft : 1.19s CPU 2.63s WALL ( 542 calls) ffts : 0.06s CPU 0.24s WALL ( 140 calls) fftw : 65.12s CPU 65.53s WALL ( 386144 calls) interpolate : 0.19s CPU 0.63s WALL ( 140 calls) Parallel routines fft_scatter : 44.37s CPU 44.00s WALL ( 386826 calls) PWSCF : 3m26.31s CPU 4m25.19s WALL This run was terminated on: 10:35:31 15Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=