Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:10:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 28 7 1691 1140 163 Max 38 29 8 1697 1157 170 Sum 2667 2059 569 122007 82867 12071 bravais-lattice index = 14 lattice parameter (alat) = 11.6029 a.u. unit-cell volume = 1966.7858 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 11.602918 celldm(2)= 1.044137 celldm(3)= 1.205863 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 1.044137 0.000000 ) a(3) = ( 0.000000 0.000000 1.205863 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.957729 -0.000000 ) b(3) = ( 0.000000 0.000000 0.829281 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6029316 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6029316 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2764272), wk = 0.0555556 k( 3) = ( 0.0000000 0.3192430 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3192430 0.2764272), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2764272), wk = 0.1111111 k( 7) = ( 0.2500000 0.3192430 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3192430 0.2764272), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2764272), wk = 0.0555556 k( 11) = ( -0.5000000 0.3192430 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3192430 0.2764272), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 122007 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 82867 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 298, 140) NL pseudopotentials 1.24 Mb ( 149, 544) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1695) G-vector shells 0.01 Mb ( 848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 298, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.32 Mb ( 544, 2, 140) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 115.99665, renormalised to 116.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 19.2 secs total energy = -802.77049512 Ry Harris-Foulkes estimate = -803.98104011 Ry estimated scf accuracy < 1.52257248 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 5.8 total cpu time spent up to now is 35.4 secs total energy = -800.84261913 Ry Harris-Foulkes estimate = -811.17628504 Ry estimated scf accuracy < 64.44540363 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.8 total cpu time spent up to now is 50.3 secs total energy = -803.89270859 Ry Harris-Foulkes estimate = -804.11042820 Ry estimated scf accuracy < 0.62390651 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.3 secs total energy = -803.97675227 Ry Harris-Foulkes estimate = -804.01107154 Ry estimated scf accuracy < 0.09495879 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 2.5 total cpu time spent up to now is 69.3 secs total energy = -803.99449205 Ry Harris-Foulkes estimate = -804.00060665 Ry estimated scf accuracy < 0.01602782 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 80.6 secs total energy = -803.99628832 Ry Harris-Foulkes estimate = -804.00161356 Ry estimated scf accuracy < 0.03058769 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 1.9 total cpu time spent up to now is 90.3 secs total energy = -803.99836212 Ry Harris-Foulkes estimate = -803.99863899 Ry estimated scf accuracy < 0.00122640 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 3.0 total cpu time spent up to now is 100.0 secs total energy = -803.99855844 Ry Harris-Foulkes estimate = -803.99864393 Ry estimated scf accuracy < 0.00031555 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 1.8 total cpu time spent up to now is 108.2 secs total energy = -803.99858993 Ry Harris-Foulkes estimate = -803.99860105 Ry estimated scf accuracy < 0.00003276 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.9 secs total energy = -803.99859287 Ry Harris-Foulkes estimate = -803.99860071 Ry estimated scf accuracy < 0.00004752 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 127.4 secs total energy = -803.99859716 Ry Harris-Foulkes estimate = -803.99859816 Ry estimated scf accuracy < 0.00000633 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 1.9 total cpu time spent up to now is 135.7 secs total energy = -803.99859768 Ry Harris-Foulkes estimate = -803.99859769 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.9 total cpu time spent up to now is 149.7 secs total energy = -803.99859771 Ry Harris-Foulkes estimate = -803.99859772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 159.3 secs total energy = -803.99859771 Ry Harris-Foulkes estimate = -803.99859771 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 168.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10353 PWs) bands (ev): -7.8267 -7.8267 -7.1537 -7.1537 -6.4204 -6.4204 -6.4199 -6.4199 -6.3356 -6.3356 -6.1132 -6.1132 -6.0872 -6.0872 -6.0761 -6.0761 -1.2151 -1.2151 -0.8716 -0.8716 0.7656 0.7656 1.2879 1.2879 1.3436 1.3436 1.5147 1.5147 1.6612 1.6612 1.9817 1.9817 2.1137 2.1137 2.4026 2.4026 2.4270 2.4270 2.5287 2.5287 2.6394 2.6394 2.9091 2.9091 3.0008 3.0008 3.0294 3.0294 3.1920 3.1920 3.2372 3.2372 3.2470 3.2470 3.2669 3.2669 3.3129 3.3129 3.3574 3.3574 3.4238 3.4238 3.5476 3.5476 4.7047 4.7047 4.7618 4.7618 4.8469 4.8469 4.8837 4.8837 4.9152 4.9152 4.9609 4.9609 5.0003 5.0003 5.0696 5.0696 5.1169 5.1169 5.1696 5.1696 5.2465 5.2465 5.2811 5.2811 5.3790 5.3790 5.6796 5.6796 5.7240 5.7240 5.8277 5.8277 5.9017 5.9017 5.9865 5.9865 6.3490 6.3490 6.3841 6.3841 6.7276 6.7276 6.8982 6.8982 7.0901 7.0901 7.1297 7.1297 7.5151 7.5151 7.6550 7.6550 7.7910 7.7910 7.8730 7.8730 7.9169 7.9169 8.0066 8.0066 8.8035 8.8035 9.4003 9.4003 10.1026 10.1026 10.4336 10.4336 10.5547 10.5547 10.6344 10.6344 10.7503 10.7503 11.4568 11.4568 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 0.0185 0.0185 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 0.0000 0.2764 ( 10344 PWs) bands (ev): -7.6865 -7.6865 -7.3547 -7.3543 -6.4260 -6.4250 -6.3385 -6.3377 -6.2161 -6.2135 -6.1803 -6.1772 -6.1753 -6.1751 -6.1066 -6.1049 -1.0529 -1.0521 -0.8809 -0.8805 0.9081 0.9091 1.1141 1.1173 1.3840 1.3853 1.6113 1.6128 1.8262 1.8270 1.8281 1.8332 2.3264 2.3349 2.3845 2.3888 2.5534 2.5657 2.5894 2.5947 2.6934 2.7119 2.8229 2.8311 2.9575 2.9582 3.0034 3.0139 3.0152 3.0212 3.0968 3.1027 3.1561 3.1582 3.1696 3.1726 3.2579 3.2726 3.3100 3.3240 3.3307 3.3398 3.3489 3.3668 4.6876 4.7112 4.7529 4.7761 4.8047 4.8358 4.8429 4.8463 4.8941 4.9252 4.9293 4.9402 4.9925 5.0170 5.0312 5.0653 5.1240 5.1643 5.1658 5.2374 5.2564 5.3567 5.4761 5.4773 5.5054 5.5743 5.6852 5.7259 5.7550 5.7773 5.8222 5.8568 5.9596 5.9832 6.0044 6.0125 6.0557 6.0889 6.1504 6.1811 6.7649 6.7774 6.9312 6.9435 7.0912 7.1392 7.1446 7.1774 7.3840 7.4261 7.4317 7.4515 7.4763 7.4827 7.6779 7.6931 7.7264 7.7471 7.8753 7.8869 9.4818 9.4841 9.7596 9.7610 10.2397 10.2403 10.6428 10.6532 10.7980 10.8044 10.8277 10.8282 10.9944 11.0027 11.0738 11.0781 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 0.9965 0.9285 0.8961 0.6675 0.2450 0.1693 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 0.3192-0.0000 ( 10386 PWs) bands (ev): -7.6490 -7.6489 -7.2538 -7.2532 -6.5605 -6.5600 -6.3977 -6.3975 -6.3164 -6.3137 -6.1516 -6.1471 -6.1031 -6.1030 -6.0909 -6.0907 -1.1031 -1.1029 -0.8997 -0.8994 0.9417 0.9439 1.1781 1.1798 1.2944 1.2982 1.4403 1.4427 1.7435 1.7461 1.8502 1.8523 2.2221 2.2301 2.2431 2.2471 2.4473 2.4644 2.5429 2.5464 2.8028 2.8032 2.9103 2.9210 3.0588 3.0746 3.0990 3.1132 3.1430 3.1657 3.2182 3.2369 3.2641 3.2656 3.2849 3.2912 3.3122 3.3164 3.3680 3.3691 3.4744 3.4745 3.5704 3.5717 4.7235 4.7429 4.7511 4.7875 4.7977 4.8449 4.8523 4.8592 4.9114 4.9418 4.9548 4.9598 4.9899 4.9943 5.0755 5.0848 5.1331 5.1422 5.1564 5.1715 5.2689 5.2984 5.3557 5.3566 5.3950 5.4113 5.5482 5.5607 5.6139 5.6353 5.8568 5.8946 6.0190 6.0508 6.0869 6.0935 6.2852 6.2936 6.3969 6.3993 6.6636 6.6649 6.9611 6.9758 7.0992 7.1241 7.1694 7.1731 7.2908 7.2984 7.4837 7.4916 7.5636 7.5651 7.7222 7.7366 7.7986 7.8007 7.9176 7.9263 9.5029 9.5125 9.5786 9.5846 10.2939 10.2973 10.3596 10.3651 10.4570 10.4605 10.6027 10.6035 10.9401 10.9467 10.9488 10.9543 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 0.1591 0.0958 0.0005 0.0005 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 0.3192 0.2764 ( 10371 PWs) bands (ev): -7.5342 -7.5341 -7.3173 -7.3170 -6.6123 -6.6118 -6.4827 -6.4813 -6.2786 -6.2748 -6.1563 -6.1529 -6.1102 -6.1065 -6.0899 -6.0861 -0.9592 -0.9584 -0.8611 -0.8603 1.0863 1.0865 1.2085 1.2104 1.3739 1.3786 1.5590 1.5621 1.7761 1.7801 1.9551 1.9661 2.0923 2.0983 2.2642 2.2730 2.3571 2.3595 2.5934 2.5985 2.6273 2.6351 2.7134 2.7215 2.9914 2.9944 3.1080 3.1218 3.1514 3.1660 3.1912 3.2009 3.2096 3.2180 3.2524 3.2578 3.2599 3.2719 3.2801 3.2951 3.4186 3.4299 3.4582 3.4636 4.6692 4.6953 4.7050 4.7616 4.8005 4.8112 4.8322 4.8450 4.8895 4.9051 4.9197 4.9456 4.9702 5.0136 5.0447 5.0830 5.0979 5.1700 5.2525 5.2959 5.3206 5.3771 5.4075 5.4228 5.5497 5.5864 5.6772 5.6877 5.6968 5.7333 5.8060 5.8523 5.9603 5.9931 6.0583 6.0776 6.1114 6.1263 6.2088 6.2382 6.7963 6.8190 6.9846 6.9946 7.0670 7.0855 7.1230 7.1281 7.2797 7.3020 7.4170 7.4459 7.4887 7.5078 7.6009 7.6034 7.6872 7.6985 7.7741 7.8000 9.7115 9.7170 9.7303 9.7369 10.1986 10.2022 10.3987 10.4068 10.7935 10.8028 10.9964 11.0011 11.0729 11.0834 11.1745 11.1822 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 0.9622 0.7525 0.1158 0.0311 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 = 0.2500-0.0000-0.0000 ( 10333 PWs) bands (ev): -7.7057 -7.7057 -7.1797 -7.1797 -6.4829 -6.4829 -6.3668 -6.3668 -6.3057 -6.3057 -6.1949 -6.1949 -6.1414 -6.1414 -6.1230 -6.1230 -1.2138 -1.2138 -0.9021 -0.9021 0.9541 0.9541 1.1803 1.1803 1.2671 1.2671 1.4821 1.4821 1.5306 1.5306 1.7799 1.7799 2.2540 2.2540 2.3637 2.3637 2.3910 2.3910 2.5482 2.5482 2.8716 2.8716 2.8988 2.8988 2.9681 2.9681 3.1472 3.1472 3.1658 3.1658 3.2432 3.2432 3.2791 3.2791 3.3069 3.3069 3.3315 3.3315 3.4422 3.4422 3.4970 3.4970 3.5717 3.5717 4.7669 4.7669 4.8222 4.8222 4.8639 4.8639 4.9010 4.9010 4.9389 4.9389 4.9672 4.9672 5.0282 5.0282 5.0731 5.0731 5.1871 5.1871 5.2073 5.2073 5.2575 5.2575 5.3141 5.3141 5.4964 5.4964 5.6493 5.6493 5.7072 5.7072 5.9129 5.9129 5.9401 5.9401 6.0137 6.0137 6.3353 6.3353 6.3652 6.3652 6.7333 6.7333 6.7786 6.7786 7.1076 7.1076 7.3206 7.3206 7.3864 7.3864 7.4443 7.4443 7.5657 7.5657 7.8165 7.8165 7.8424 7.8424 7.8786 7.8786 9.2398 9.2398 9.3927 9.3927 10.0279 10.0279 10.2880 10.2880 10.5410 10.5410 10.8624 10.8624 11.0193 11.0193 11.0695 11.0695 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 0.9959 0.9959 0.7736 0.7736 0.0005 0.0005 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 = 0.2500-0.0000 0.2764 ( 10374 PWs) bands (ev): -7.5773 -7.5771 -7.3006 -7.3004 -6.5353 -6.5337 -6.3536 -6.3505 -6.3113 -6.3110 -6.1742 -6.1714 -6.1692 -6.1689 -6.1332 -6.1318 -1.0636 -1.0636 -0.9056 -0.9051 1.0539 1.0562 1.1675 1.1708 1.4206 1.4216 1.5535 1.5554 1.6747 1.6749 1.8149 1.8168 2.0849 2.0873 2.2557 2.2601 2.4967 2.4990 2.5676 2.5732 2.6917 2.6980 2.7767 2.7910 2.9834 2.9911 3.0692 3.0803 3.1394 3.1477 3.1537 3.1566 3.2709 3.2772 3.2905 3.2998 3.3308 3.3371 3.3646 3.3759 3.3925 3.3960 3.4842 3.4910 4.7290 4.7622 4.7934 4.8131 4.8280 4.8644 4.8690 4.9066 4.9195 4.9335 4.9545 4.9578 5.0244 5.0509 5.0703 5.1207 5.1872 5.1938 5.2227 5.2721 5.3575 5.4069 5.4309 5.4474 5.5730 5.5956 5.6862 5.7070 5.7778 5.7867 5.8105 5.8462 5.9588 5.9647 5.9935 6.0227 6.1039 6.1059 6.1774 6.1801 6.7752 6.7857 6.8274 6.8372 7.0823 7.0924 7.1149 7.1394 7.3869 7.4119 7.4241 7.4325 7.4874 7.5179 7.5475 7.5548 7.5890 7.5912 7.7277 7.7406 9.6061 9.6085 9.7860 9.7885 10.5266 10.5301 10.5699 10.5707 10.8105 10.8153 10.8723 10.8799 10.9017 10.9044 11.0496 11.0573 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 0.9957 0.9736 0.9377 0.8903 0.1259 0.0150 0.0017 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3192-0.0000 ( 10371 PWs) bands (ev): -7.5393 -7.5392 -7.2141 -7.2136 -6.5593 -6.5584 -6.3896 -6.3889 -6.3489 -6.3488 -6.2617 -6.2593 -6.1518 -6.1515 -6.1312 -6.1310 -1.1056 -1.1055 -0.9229 -0.9219 1.0182 1.0193 1.1207 1.1217 1.3050 1.3054 1.3632 1.3641 1.5478 1.5484 1.7164 1.7179 2.4334 2.4365 2.4461 2.4509 2.5140 2.5169 2.6085 2.6173 2.7045 2.7064 2.8137 2.8175 3.0894 3.0945 3.1717 3.1827 3.2005 3.2059 3.2522 3.2618 3.2735 3.2838 3.2840 3.3005 3.3844 3.3858 3.4175 3.4200 3.5185 3.5241 3.5767 3.5799 4.7438 4.7592 4.8040 4.8100 4.8698 4.8752 4.8873 4.9016 4.9309 4.9357 4.9501 4.9675 5.0015 5.0234 5.0741 5.0816 5.1765 5.1951 5.2327 5.2529 5.3189 5.3310 5.3717 5.4115 5.4715 5.4782 5.6075 5.6259 5.8153 5.8372 5.8578 5.8881 5.9680 6.0124 6.0162 6.0415 6.2561 6.2663 6.3332 6.3375 6.7013 6.7046 6.8137 6.8178 7.1358 7.1500 7.2673 7.2740 7.3394 7.3438 7.3750 7.3822 7.4923 7.5002 7.5503 7.5644 7.6820 7.6870 7.8009 7.8116 9.3298 9.3302 9.5638 9.5667 10.0663 10.0689 10.3230 10.3264 10.4318 10.4341 10.5278 10.5308 10.7382 10.7396 10.8767 10.8815 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 0.9999 0.9998 0.9982 0.9970 0.0911 0.0530 0.0014 0.0005 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 = 0.2500 0.3192 0.2764 ( 10371 PWs) bands (ev): -7.4356 -7.4355 -7.2562 -7.2558 -6.5462 -6.5460 -6.4562 -6.4550 -6.3851 -6.3830 -6.2654 -6.2635 -6.1805 -6.1783 -6.1368 -6.1340 -0.9626 -0.9620 -0.8721 -0.8706 1.1233 1.1259 1.2327 1.2359 1.3882 1.3892 1.5151 1.5234 1.6997 1.7051 1.8025 1.8102 2.1182 2.1264 2.2423 2.2466 2.4232 2.4266 2.5380 2.5480 2.6989 2.7047 2.7849 2.7979 2.9699 2.9784 3.0839 3.0903 3.1623 3.1776 3.1933 3.2062 3.2482 3.2547 3.2713 3.2818 3.3463 3.3534 3.3961 3.4047 3.5154 3.5210 3.5403 3.5464 4.7000 4.7154 4.7672 4.7824 4.8310 4.8445 4.8740 4.8843 4.8995 4.9166 4.9311 4.9511 5.0206 5.0359 5.0604 5.0916 5.1690 5.1976 5.2819 5.3071 5.3924 5.4232 5.4281 5.4719 5.5553 5.6100 5.6888 5.7346 5.8040 5.8210 5.8729 5.8964 5.9346 5.9532 5.9914 6.0220 6.0623 6.0900 6.1876 6.2260 6.7969 6.8191 6.8707 6.8889 7.0170 7.0214 7.0802 7.0998 7.3111 7.3355 7.4020 7.4322 7.4840 7.5050 7.5495 7.5692 7.5826 7.6000 7.6548 7.6827 9.4769 9.4795 9.7801 9.7845 10.2616 10.2627 10.3402 10.3431 10.5524 10.5550 10.7124 10.7170 10.9837 10.9886 11.1822 11.1858 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 0.9999 0.9871 0.8925 0.1559 0.0378 0.0015 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10302 PWs) bands (ev): -7.4086 -7.4086 -7.4086 -7.4086 -6.4129 -6.4129 -6.4129 -6.4129 -6.2417 -6.2417 -6.2417 -6.2417 -6.2190 -6.2190 -6.2190 -6.2190 -1.0871 -1.0871 -1.0871 -1.0871 1.0613 1.0613 1.0613 1.0613 1.3261 1.3261 1.3261 1.3261 1.7142 1.7142 1.7142 1.7142 2.2876 2.2876 2.2876 2.2876 2.4269 2.4269 2.4269 2.4269 2.8378 2.8378 2.8378 2.8378 3.0988 3.0988 3.0988 3.0988 3.2903 3.2903 3.2903 3.2903 3.3231 3.3231 3.3231 3.3231 3.4513 3.4513 3.4513 3.4513 3.5758 3.5758 3.5758 3.5758 4.7792 4.7792 4.7792 4.7792 4.8981 4.8981 4.8981 4.8981 4.9744 4.9744 4.9744 4.9744 5.0380 5.0380 5.0380 5.0380 5.2144 5.2144 5.2144 5.2144 5.3672 5.3672 5.3672 5.3672 5.6349 5.6349 5.6349 5.6349 5.9366 5.9366 5.9366 5.9366 6.0400 6.0400 6.0400 6.0400 6.3351 6.3351 6.3351 6.3351 6.6376 6.6376 6.6376 6.6376 7.0873 7.0873 7.0873 7.0873 7.5201 7.5201 7.5201 7.5201 7.6299 7.6299 7.6299 7.6299 7.7878 7.7878 7.7878 7.7878 9.2870 9.2870 9.2870 9.2870 10.1530 10.1530 10.1530 10.1530 10.6143 10.6143 10.6143 10.6143 10.9345 10.9345 10.9345 10.9345 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 0.0128 0.0128 0.0128 0.0128 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 =-0.5000 0.0000 0.2764 ( 10352 PWs) bands (ev): -7.3442 -7.3442 -7.3437 -7.3437 -6.5842 -6.5842 -6.5830 -6.5830 -6.2244 -6.2244 -6.2222 -6.2222 -6.1593 -6.1593 -6.1559 -6.1559 -1.0119 -1.0119 -1.0104 -1.0104 1.1501 1.1501 1.1528 1.1528 1.4837 1.4837 1.4968 1.4968 1.8060 1.8060 1.8119 1.8119 2.0376 2.0376 2.0434 2.0434 2.4603 2.4603 2.4708 2.4708 2.6478 2.6478 2.6652 2.6652 3.1000 3.1000 3.1096 3.1096 3.2064 3.2064 3.2195 3.2195 3.2842 3.2842 3.3035 3.3035 3.3895 3.3895 3.3991 3.3991 3.5983 3.5983 3.6093 3.6093 4.7212 4.7212 4.7842 4.7842 4.8805 4.8805 4.9074 4.9074 4.9498 4.9498 4.9743 4.9743 5.0390 5.0390 5.0591 5.0591 5.2940 5.2940 5.3575 5.3575 5.4791 5.4791 5.5411 5.5411 5.6232 5.6232 5.6579 5.6579 5.7891 5.7891 5.8104 5.8104 5.9973 5.9973 6.0186 6.0186 6.1827 6.1827 6.2429 6.2429 6.6874 6.6874 6.7062 6.7062 7.0150 7.0150 7.0315 7.0315 7.3392 7.3392 7.3735 7.3735 7.5109 7.5109 7.5408 7.5408 7.6212 7.6212 7.6326 7.6326 9.7420 9.7420 9.7474 9.7474 10.3695 10.3695 10.3730 10.3730 10.8779 10.8779 10.8824 10.8824 11.1241 11.1241 11.1332 11.1332 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 0.9999 0.9999 0.9984 0.9984 0.0249 0.0249 0.0028 0.0028 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 =-0.5000 0.3192 0.0000 ( 10344 PWs) bands (ev): -7.2964 -7.2964 -7.2958 -7.2958 -6.5327 -6.5327 -6.5320 -6.5320 -6.2685 -6.2685 -6.2684 -6.2684 -6.2357 -6.2357 -6.2357 -6.2357 -1.0306 -1.0306 -1.0302 -1.0302 1.0016 1.0016 1.0021 1.0021 1.2476 1.2476 1.2497 1.2497 1.7529 1.7529 1.7572 1.7572 2.4392 2.4392 2.4407 2.4407 2.6054 2.6054 2.6154 2.6154 2.7839 2.7839 2.7859 2.7859 3.1721 3.1721 3.1744 3.1744 3.2475 3.2475 3.2506 3.2506 3.3096 3.3096 3.3323 3.3323 3.4351 3.4351 3.4366 3.4366 3.5647 3.5647 3.5704 3.5704 4.7485 4.7485 4.7747 4.7747 4.9050 4.9050 4.9082 4.9082 4.9632 4.9632 4.9792 4.9792 5.0308 5.0308 5.0362 5.0362 5.2262 5.2262 5.2334 5.2334 5.5171 5.5171 5.5623 5.5623 5.5680 5.5680 5.5950 5.5950 5.8939 5.8939 5.9154 5.9154 5.9960 5.9960 6.0223 6.0223 6.2556 6.2556 6.2669 6.2669 6.7138 6.7138 6.7159 6.7159 7.1232 7.1232 7.1269 7.1269 7.2794 7.2794 7.2809 7.2809 7.5239 7.5239 7.5272 7.5272 7.6692 7.6692 7.6730 7.6730 9.4373 9.4373 9.4378 9.4378 10.2255 10.2255 10.2267 10.2267 10.2923 10.2923 10.2935 10.2935 10.7626 10.7626 10.7671 10.7671 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 0.0097 0.0097 0.0076 0.0076 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 =-0.5000 0.3192 0.2764 ( 10344 PWs) bands (ev): -7.2472 -7.2472 -7.2465 -7.2465 -6.5172 -6.5172 -6.5166 -6.5166 -6.3555 -6.3555 -6.3544 -6.3544 -6.2514 -6.2514 -6.2489 -6.2489 -0.9236 -0.9236 -0.9222 -0.9222 1.1005 1.1005 1.1031 1.1031 1.4424 1.4424 1.4519 1.4519 1.7835 1.7835 1.7887 1.7887 2.2166 2.2166 2.2251 2.2251 2.4916 2.4916 2.4982 2.4982 2.7114 2.7114 2.7225 2.7225 3.1176 3.1176 3.1269 3.1269 3.1887 3.1887 3.2021 3.2021 3.2636 3.2636 3.2846 3.2846 3.4197 3.4197 3.4255 3.4255 3.5973 3.5973 3.6086 3.6086 4.7113 4.7113 4.7542 4.7542 4.8432 4.8432 4.9062 4.9062 4.9353 4.9353 4.9613 4.9613 5.0077 5.0077 5.0610 5.0610 5.2886 5.2886 5.3589 5.3589 5.5159 5.5159 5.5450 5.5450 5.6599 5.6599 5.7084 5.7084 5.8103 5.8103 5.8358 5.8358 5.9707 5.9707 6.0226 6.0226 6.1015 6.1015 6.1326 6.1326 6.7816 6.7816 6.8050 6.8050 6.9941 6.9941 7.0209 7.0209 7.2868 7.2868 7.3386 7.3386 7.4261 7.4261 7.4574 7.4574 7.5547 7.5547 7.5650 7.5650 9.6916 9.6916 9.6979 9.6979 10.2656 10.2656 10.2726 10.2726 10.6398 10.6398 10.6444 10.6444 10.9979 10.9979 11.0037 11.0037 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 0.9999 0.9999 0.9285 0.9285 0.5657 0.5657 0.0010 0.0010 0.0005 0.0005 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 7.4610 ev ! total energy = -803.99859771 Ry Harris-Foulkes estimate = -803.99859771 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -266.91460444 Ry hartree contribution = 238.62092011 Ry xc contribution = -293.22108319 Ry ewald contribution = -482.48278742 Ry smearing contrib. (-TS) = -0.00104278 Ry convergence has been achieved in 15 iterations Writing output data file FeSixCuS2x2.save init_run : 9.18s CPU 5.16s WALL ( 1 calls) electrons : 236.54s CPU 158.53s WALL ( 1 calls) Called by init_run: wfcinit : 7.21s CPU 4.04s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 180.28s CPU 128.57s WALL ( 15 calls) sum_band : 43.71s CPU 23.33s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.16s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.30s CPU 0.15s WALL ( 16 calls) newd : 12.58s CPU 6.59s WALL ( 16 calls) mix_rho : 0.22s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.28s WALL ( 372 calls) cegterg : 171.14s CPU 123.83s WALL ( 180 calls) Called by sum_band: sum_band:bec : 11.34s CPU 5.79s WALL ( 180 calls) addusdens : 2.69s CPU 1.74s WALL ( 15 calls) Called by *egterg: h_psi : 113.64s CPU 74.60s WALL ( 712 calls) s_psi : 20.18s CPU 14.24s WALL ( 712 calls) g_psi : 0.13s CPU 0.08s WALL ( 520 calls) cdiaghg : 28.34s CPU 26.33s WALL ( 700 calls) cegterg:over : 4.87s CPU 4.84s WALL ( 520 calls) cegterg:upda : 3.97s CPU 2.95s WALL ( 520 calls) cegterg:last : 1.10s CPU 1.11s WALL ( 180 calls) cdiaghg:chol : 1.33s CPU 1.30s WALL ( 700 calls) cdiaghg:inve : 0.98s CPU 0.94s WALL ( 700 calls) cdiaghg:para : 1.88s CPU 1.97s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 82.42s CPU 53.53s WALL ( 712 calls) h_psi:vnl : 30.98s CPU 20.96s WALL ( 712 calls) add_vuspsi : 18.04s CPU 12.03s WALL ( 712 calls) General routines calbec : 20.22s CPU 12.65s WALL ( 892 calls) fft : 0.88s CPU 0.48s WALL ( 480 calls) ffts : 0.12s CPU 0.06s WALL ( 124 calls) fftw : 100.76s CPU 63.14s WALL ( 324236 calls) interpolate : 0.29s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 60.27s CPU 39.48s WALL ( 324840 calls) PWSCF : 4m13.25s CPU 2m53.10s WALL This run was terminated on: 4:13:43 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=