Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:15 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 72 processors 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 9 1384 816 134 Max 43 31 10 1388 839 138 Sum 3079 2183 661 99789 59725 9803 bravais-lattice index = 14 lattice parameter (alat) = 12.9098 a.u. unit-cell volume = 1418.2526 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 12.909847 celldm(2)= 1.000000 celldm(3)= 0.795568 celldm(4)= 0.198804 celldm(5)= 0.198804 celldm(6)= -0.446315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446315 0.894876 0.000000 ) a(3) = ( 0.158162 0.255625 0.736593 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498746 -0.387804 ) b(2) = ( 0.000000 1.117474 -0.387804 ) b(3) = ( 0.000000 0.000000 1.357602 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Rb 9.00 85.46780 Rb( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2715204), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5430407), wk = 0.0250000 k( 4) = ( 0.0000000 0.2793684 -0.0969510), wk = 0.0250000 k( 5) = ( 0.0000000 0.2793684 0.1745694), wk = 0.0250000 k( 6) = ( 0.0000000 0.2793684 0.4460897), wk = 0.0250000 k( 7) = ( 0.0000000 0.2793684 -0.6399917), wk = 0.0250000 k( 8) = ( 0.0000000 0.2793684 -0.3684714), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5587368 0.1939020), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5587368 0.4654224), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5587368 0.7369428), wk = 0.0250000 k( 12) = ( 0.2500000 0.1246864 -0.0969510), wk = 0.0250000 k( 13) = ( 0.2500000 0.1246864 0.1745694), wk = 0.0250000 k( 14) = ( 0.2500000 0.1246864 0.4460897), wk = 0.0250000 k( 15) = ( 0.2500000 0.1246864 -0.6399917), wk = 0.0250000 k( 16) = ( 0.2500000 0.1246864 -0.3684714), wk = 0.0250000 k( 17) = ( 0.2500000 0.4040548 -0.1939020), wk = 0.0250000 k( 18) = ( 0.2500000 0.4040548 0.0776184), wk = 0.0250000 k( 19) = ( 0.2500000 0.4040548 0.3491387), wk = 0.0250000 k( 20) = ( 0.2500000 0.4040548 -0.7369428), wk = 0.0250000 k( 21) = ( 0.2500000 0.4040548 -0.4654224), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4340504 0.0969510), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4340504 0.3684714), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4340504 0.6399917), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4340504 -0.4460897), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4340504 -0.1745694), wk = 0.0250000 k( 27) = ( 0.2500000 -0.1546820 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.1546820 0.2715204), wk = 0.0250000 k( 29) = ( 0.2500000 -0.1546820 0.5430407), wk = 0.0250000 k( 30) = ( 0.2500000 -0.1546820 -0.5430407), wk = 0.0250000 k( 31) = ( 0.2500000 -0.1546820 -0.2715204), wk = 0.0250000 k( 32) = ( -0.5000000 -0.2493728 0.1939020), wk = 0.0125000 k( 33) = ( -0.5000000 -0.2493728 0.4654224), wk = 0.0250000 k( 34) = ( -0.5000000 -0.2493728 0.7369428), wk = 0.0250000 k( 35) = ( -0.5000000 0.0299956 0.0969510), wk = 0.0250000 k( 36) = ( -0.5000000 0.0299956 0.3684714), wk = 0.0250000 k( 37) = ( -0.5000000 0.0299956 0.6399917), wk = 0.0250000 k( 38) = ( -0.5000000 0.0299956 -0.4460897), wk = 0.0250000 k( 39) = ( -0.5000000 0.0299956 -0.1745694), wk = 0.0250000 k( 40) = ( -0.5000000 -0.8081096 0.3878040), wk = 0.0125000 k( 41) = ( -0.5000000 -0.8081096 0.6593244), wk = 0.0250000 k( 42) = ( -0.5000000 -0.8081096 0.9308448), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 99789 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 59725 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 218, 70) NL pseudopotentials 0.45 Mb ( 109, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.01 Mb ( 1344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 218, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.95310, renormalised to 58.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -324.80686405 Ry Harris-Foulkes estimate = -325.04918265 Ry estimated scf accuracy < 0.34415309 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 3.9 total cpu time spent up to now is 43.6 secs total energy = -324.12425252 Ry Harris-Foulkes estimate = -325.52836342 Ry estimated scf accuracy < 8.61782029 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.8 secs total energy = -324.91795998 Ry Harris-Foulkes estimate = -325.03070685 Ry estimated scf accuracy < 0.69200810 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -324.96149430 Ry Harris-Foulkes estimate = -324.96446869 Ry estimated scf accuracy < 0.02058182 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 4.5 total cpu time spent up to now is 77.4 secs total energy = -324.96443883 Ry Harris-Foulkes estimate = -324.96479407 Ry estimated scf accuracy < 0.00122469 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 5.6 total cpu time spent up to now is 89.9 secs total energy = -324.96459454 Ry Harris-Foulkes estimate = -324.96464046 Ry estimated scf accuracy < 0.00011751 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.9 total cpu time spent up to now is 101.1 secs total energy = -324.96462555 Ry Harris-Foulkes estimate = -324.96462715 Ry estimated scf accuracy < 0.00000705 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.7 total cpu time spent up to now is 112.1 secs total energy = -324.96462659 Ry Harris-Foulkes estimate = -324.96462821 Ry estimated scf accuracy < 0.00000405 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 121.7 secs total energy = -324.96462709 Ry Harris-Foulkes estimate = -324.96462758 Ry estimated scf accuracy < 0.00000124 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 131.8 secs total energy = -324.96462731 Ry Harris-Foulkes estimate = -324.96462735 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 1.5 total cpu time spent up to now is 140.5 secs total energy = -324.96462733 Ry Harris-Foulkes estimate = -324.96462733 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 152.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7431 PWs) bands (ev): -21.6232 -21.6232 -21.6016 -21.6016 -8.0471 -8.0471 -7.2707 -7.2707 -7.2147 -7.2147 -7.1946 -7.1946 -6.3690 -6.3690 -6.2551 -6.2551 -5.5817 -5.5817 -5.4634 -5.4634 -5.4235 -5.4235 -5.3706 -5.3706 -0.0245 -0.0245 0.7253 0.7253 1.5183 1.5183 1.5637 1.5637 1.6075 1.6075 1.6369 1.6369 1.8397 1.8397 2.1070 2.1070 2.1130 2.1130 2.1212 2.1212 2.9892 2.9892 3.4599 3.4599 3.7823 3.7823 4.0677 4.0677 4.1102 4.1102 4.7910 4.7910 4.8881 4.8881 5.1843 5.1843 5.4704 5.4704 6.1125 6.1125 6.2871 6.2871 6.3809 6.3809 7.9550 7.9550 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 0.0012 0.0012 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 0.2715 ( 7470 PWs) bands (ev): -21.6209 -21.6209 -21.6034 -21.6034 -7.9920 -7.9920 -7.3457 -7.3457 -7.2137 -7.2137 -7.1872 -7.1872 -6.3594 -6.3594 -6.2707 -6.2707 -5.5695 -5.5695 -5.4770 -5.4770 -5.4225 -5.4225 -5.3809 -5.3809 0.1111 0.1111 0.7795 0.7795 1.3821 1.3821 1.5483 1.5483 1.7004 1.7004 1.7120 1.7120 1.7376 1.7376 1.9739 1.9739 2.1061 2.1061 2.2744 2.2744 2.8456 2.8456 3.2401 3.2401 3.5514 3.5514 4.0687 4.0687 4.5009 4.5009 4.8242 4.8242 4.9119 4.9119 5.1802 5.1802 5.5747 5.5747 6.0529 6.0529 6.1121 6.1121 6.3516 6.3516 8.5885 8.5885 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 0.0016 0.0016 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 0.5430 ( 7476 PWs) bands (ev): -21.6151 -21.6151 -21.6084 -21.6084 -7.8200 -7.8200 -7.5641 -7.5641 -7.2075 -7.2075 -7.1813 -7.1813 -6.3333 -6.3333 -6.3016 -6.3016 -5.5431 -5.5431 -5.5027 -5.5027 -5.4121 -5.4121 -5.3871 -5.3871 0.4151 0.4151 0.6992 0.6992 1.2548 1.2548 1.3303 1.3303 1.7712 1.7712 1.8186 1.8186 1.9228 1.9228 1.9762 1.9762 2.1075 2.1075 2.3431 2.3431 2.5727 2.5727 2.6279 2.6279 3.7479 3.7479 3.9437 3.9437 4.7862 4.7862 4.9388 4.9388 5.0168 5.0168 5.2058 5.2058 5.8112 5.8112 5.9336 5.9336 6.1372 6.1372 6.2619 6.2619 9.4194 9.4194 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 0.9962 0.9962 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2794-0.0970 ( 7464 PWs) bands (ev): -21.6209 -21.6209 -21.6039 -21.6039 -8.0432 -8.0432 -7.3448 -7.3448 -7.2259 -7.2259 -7.1682 -7.1682 -6.3395 -6.3395 -6.2572 -6.2572 -5.5435 -5.5435 -5.4611 -5.4611 -5.4142 -5.4142 -5.3717 -5.3717 0.1300 0.1300 0.7953 0.7953 1.2738 1.2738 1.4859 1.4859 1.5276 1.5276 1.7518 1.7518 1.8147 1.8147 2.0571 2.0571 2.1135 2.1135 2.3878 2.3878 2.7948 2.7948 3.5443 3.5443 3.7137 3.7137 4.0731 4.0731 4.0817 4.0817 4.7970 4.7970 4.8520 4.8520 5.2498 5.2498 5.4876 5.4876 5.7910 5.7910 6.1558 6.1558 6.2595 6.2595 8.6560 8.6560 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 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 0.2794 0.1746 ( 7461 PWs) bands (ev): -21.6210 -21.6210 -21.6033 -21.6033 -7.9979 -7.9979 -7.3249 -7.3249 -7.2635 -7.2635 -7.2000 -7.2000 -6.3527 -6.3527 -6.2483 -6.2483 -5.5523 -5.5523 -5.4827 -5.4827 -5.4056 -5.4056 -5.3647 -5.3647 0.2225 0.2225 0.7612 0.7612 1.3685 1.3685 1.5297 1.5297 1.5993 1.5993 1.6575 1.6575 1.7902 1.7902 1.9171 1.9171 2.0707 2.0707 2.3007 2.3007 2.7259 2.7259 3.2936 3.2936 3.6337 3.6337 4.0739 4.0739 4.4612 4.4612 4.8856 4.8856 4.9412 4.9412 5.1647 5.1647 5.6173 5.6173 5.8517 5.8517 6.2100 6.2100 6.2765 6.2765 8.7479 8.7479 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2794 0.4461 ( 7472 PWs) bands (ev): -21.6176 -21.6176 -21.6058 -21.6058 -7.8656 -7.8656 -7.4576 -7.4576 -7.3105 -7.3105 -7.1829 -7.1829 -6.3397 -6.3397 -6.2649 -6.2649 -5.5471 -5.5471 -5.4807 -5.4807 -5.4050 -5.4050 -5.3729 -5.3729 0.4537 0.4537 0.7605 0.7605 1.3255 1.3255 1.3596 1.3596 1.6483 1.6483 1.7145 1.7145 1.7719 1.7719 1.9770 1.9770 2.0931 2.0931 2.2949 2.2949 2.5540 2.5540 2.7249 2.7249 3.7687 3.7687 3.9674 3.9674 4.8843 4.8843 4.9034 4.9034 5.0027 5.0027 5.1792 5.1792 5.8138 5.8138 5.9126 5.9126 6.1432 6.1432 6.2091 6.2091 9.4429 9.4429 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 0.9987 0.9987 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2794-0.6400 ( 7486 PWs) bands (ev): -21.6133 -21.6133 -21.6101 -21.6101 -7.7548 -7.7548 -7.6278 -7.6278 -7.2887 -7.2887 -7.1810 -7.1810 -6.3108 -6.3108 -6.2754 -6.2754 -5.5122 -5.5122 -5.4764 -5.4764 -5.4145 -5.4145 -5.3734 -5.3734 0.4679 0.4679 0.6697 0.6697 1.2687 1.2687 1.3077 1.3077 1.6594 1.6594 1.7796 1.7796 1.9060 1.9060 2.0093 2.0093 2.1332 2.1332 2.3755 2.3755 2.4782 2.4782 2.6265 2.6265 3.8086 3.8086 3.9434 3.9434 4.7613 4.7613 4.8907 4.8907 5.1702 5.1702 5.1984 5.1984 5.7769 5.7769 5.9353 5.9353 6.1459 6.1459 6.2443 6.2443 9.3668 9.3668 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 0.0034 0.0034 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2794-0.3685 ( 7466 PWs) bands (ev): -21.6172 -21.6172 -21.6071 -21.6071 -7.9607 -7.9607 -7.4313 -7.4313 -7.2283 -7.2283 -7.2031 -7.2031 -6.3115 -6.3115 -6.2728 -6.2728 -5.5168 -5.5168 -5.4522 -5.4522 -5.4211 -5.4211 -5.3874 -5.3874 0.2509 0.2509 0.7668 0.7668 1.2435 1.2435 1.3814 1.3814 1.6376 1.6376 1.7451 1.7451 1.8478 1.8478 2.0084 2.0084 2.1056 2.1056 2.4945 2.4945 2.6706 2.6706 3.1258 3.1258 3.6636 3.6636 4.0514 4.0514 4.4369 4.4369 4.8329 4.8329 4.9056 4.9056 5.3022 5.3022 5.5815 5.5815 5.7527 5.7527 6.1409 6.1409 6.2511 6.2511 9.2776 9.2776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5587 0.1939 ( 7444 PWs) bands (ev): -21.6176 -21.6176 -21.6071 -21.6071 -8.0407 -8.0407 -7.3840 -7.3840 -7.2437 -7.2437 -7.1671 -7.1671 -6.3082 -6.3082 -6.2626 -6.2626 -5.5052 -5.5052 -5.4354 -5.4354 -5.4325 -5.4325 -5.3683 -5.3683 0.3519 0.3519 0.8665 0.8665 1.0284 1.0284 1.3791 1.3791 1.5050 1.5050 1.7902 1.7902 1.8342 1.8342 2.0105 2.0105 2.1381 2.1381 2.5301 2.5301 2.7216 2.7216 3.4470 3.4470 3.7665 3.7665 4.0525 4.0525 4.0734 4.0734 4.7823 4.7823 4.8393 4.8393 5.3658 5.3658 5.4340 5.4340 5.5351 5.5351 5.9552 5.9552 6.2351 6.2351 9.2516 9.2516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5587 0.4654 ( 7467 PWs) bands (ev): -21.6173 -21.6173 -21.6069 -21.6069 -7.9681 -7.9681 -7.4143 -7.4143 -7.2733 -7.2733 -7.2139 -7.2139 -6.3132 -6.3132 -6.2432 -6.2432 -5.5038 -5.5038 -5.4529 -5.4529 -5.4085 -5.4085 -5.3676 -5.3676 0.3879 0.3879 0.7742 0.7742 1.1075 1.1075 1.4023 1.4023 1.6113 1.6113 1.7083 1.7083 1.8839 1.8839 1.9186 1.9186 2.0669 2.0669 2.5030 2.5030 2.5824 2.5824 3.1713 3.1713 3.7419 3.7419 4.0557 4.0557 4.4103 4.4103 4.8520 4.8520 4.9611 4.9611 5.2880 5.2880 5.5760 5.5760 5.6927 5.6927 6.0389 6.0389 6.2801 6.2801 9.4079 9.4079 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 0.9999 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 = 0.0000-0.5587 0.7369 ( 7466 PWs) bands (ev): -21.6168 -21.6168 -21.6066 -21.6066 -7.8252 -7.8252 -7.5078 -7.5078 -7.3432 -7.3432 -7.2162 -7.2162 -6.3226 -6.3226 -6.2380 -6.2380 -5.5271 -5.5271 -5.4400 -5.4400 -5.4183 -5.4183 -5.3503 -5.3503 0.4686 0.4686 0.7896 0.7896 1.2995 1.2995 1.4092 1.4092 1.5152 1.5152 1.6546 1.6546 1.7561 1.7561 2.0078 2.0078 2.0929 2.0929 2.3201 2.3201 2.4965 2.4965 2.7079 2.7079 3.8219 3.8219 3.9799 3.9799 4.8074 4.8074 4.9580 4.9580 5.0659 5.0659 5.2027 5.2027 5.7605 5.7605 5.9344 5.9344 6.1310 6.1310 6.2100 6.2100 9.5468 9.5468 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 0.8778 0.8778 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.0970 ( 7464 PWs) bands (ev): -21.6209 -21.6209 -21.6039 -21.6039 -8.0432 -8.0432 -7.3448 -7.3448 -7.2258 -7.2258 -7.1682 -7.1682 -6.3395 -6.3395 -6.2572 -6.2572 -5.5435 -5.5435 -5.4611 -5.4611 -5.4142 -5.4142 -5.3717 -5.3717 0.1300 0.1300 0.7953 0.7953 1.2738 1.2738 1.4859 1.4859 1.5276 1.5276 1.7518 1.7518 1.8147 1.8147 2.0571 2.0571 2.1135 2.1135 2.3878 2.3878 2.7948 2.7948 3.5443 3.5443 3.7137 3.7137 4.0731 4.0731 4.0817 4.0817 4.7970 4.7970 4.8520 4.8520 5.2498 5.2498 5.4876 5.4876 5.7910 5.7910 6.1558 6.1558 6.2595 6.2595 8.6560 8.6560 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 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 0.1247 0.1746 ( 7461 PWs) bands (ev): -21.6210 -21.6210 -21.6033 -21.6033 -7.9979 -7.9979 -7.3249 -7.3249 -7.2635 -7.2635 -7.2000 -7.2000 -6.3527 -6.3527 -6.2483 -6.2483 -5.5523 -5.5523 -5.4827 -5.4827 -5.4056 -5.4056 -5.3647 -5.3647 0.2225 0.2225 0.7612 0.7612 1.3685 1.3685 1.5297 1.5297 1.5993 1.5993 1.6575 1.6575 1.7902 1.7902 1.9171 1.9171 2.0707 2.0707 2.3007 2.3007 2.7259 2.7259 3.2936 3.2936 3.6337 3.6337 4.0739 4.0739 4.4612 4.4612 4.8856 4.8856 4.9412 4.9412 5.1647 5.1647 5.6173 5.6173 5.8517 5.8517 6.2100 6.2100 6.2765 6.2765 8.7479 8.7479 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247 0.4461 ( 7472 PWs) bands (ev): -21.6176 -21.6176 -21.6058 -21.6058 -7.8656 -7.8656 -7.4576 -7.4576 -7.3106 -7.3106 -7.1829 -7.1829 -6.3397 -6.3397 -6.2649 -6.2649 -5.5471 -5.5471 -5.4807 -5.4807 -5.4050 -5.4050 -5.3729 -5.3729 0.4537 0.4537 0.7605 0.7605 1.3255 1.3255 1.3596 1.3596 1.6483 1.6483 1.7145 1.7145 1.7719 1.7719 1.9770 1.9770 2.0931 2.0931 2.2949 2.2949 2.5540 2.5540 2.7249 2.7249 3.7687 3.7687 3.9674 3.9674 4.8843 4.8843 4.9034 4.9034 5.0027 5.0027 5.1792 5.1792 5.8138 5.8138 5.9126 5.9126 6.1432 6.1432 6.2091 6.2091 9.4429 9.4429 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 0.9987 0.9987 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.6400 ( 7486 PWs) bands (ev): -21.6133 -21.6133 -21.6101 -21.6101 -7.7547 -7.7547 -7.6278 -7.6278 -7.2887 -7.2887 -7.1810 -7.1810 -6.3108 -6.3108 -6.2754 -6.2754 -5.5122 -5.5122 -5.4764 -5.4764 -5.4145 -5.4145 -5.3734 -5.3734 0.4679 0.4679 0.6697 0.6697 1.2687 1.2687 1.3077 1.3077 1.6594 1.6594 1.7796 1.7796 1.9060 1.9060 2.0093 2.0093 2.1332 2.1332 2.3755 2.3755 2.4782 2.4782 2.6265 2.6265 3.8086 3.8086 3.9434 3.9434 4.7613 4.7613 4.8907 4.8907 5.1702 5.1702 5.1984 5.1984 5.7769 5.7769 5.9353 5.9353 6.1459 6.1459 6.2443 6.2443 9.3668 9.3668 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 0.0034 0.0034 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.3685 ( 7466 PWs) bands (ev): -21.6172 -21.6172 -21.6071 -21.6071 -7.9607 -7.9607 -7.4313 -7.4313 -7.2283 -7.2283 -7.2031 -7.2031 -6.3115 -6.3115 -6.2728 -6.2728 -5.5168 -5.5168 -5.4522 -5.4522 -5.4211 -5.4211 -5.3874 -5.3874 0.2509 0.2509 0.7668 0.7668 1.2435 1.2435 1.3814 1.3814 1.6376 1.6376 1.7451 1.7451 1.8478 1.8478 2.0084 2.0084 2.1056 2.1056 2.4945 2.4945 2.6706 2.6706 3.1258 3.1258 3.6636 3.6636 4.0514 4.0514 4.4369 4.4369 4.8329 4.8329 4.9056 4.9056 5.3022 5.3022 5.5815 5.5815 5.7527 5.7527 6.1409 6.1409 6.2511 6.2511 9.2776 9.2776 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 0.0000 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 0.4041-0.1939 ( 7454 PWs) bands (ev): -21.6176 -21.6176 -21.6071 -21.6071 -8.0380 -8.0380 -7.3793 -7.3793 -7.3028 -7.3028 -7.1098 -7.1098 -6.3231 -6.3231 -6.2510 -6.2510 -5.5079 -5.5079 -5.4545 -5.4545 -5.4151 -5.4151 -5.3668 -5.3668 0.3590 0.3590 0.8666 0.8666 1.1399 1.1399 1.1449 1.1449 1.7217 1.7217 1.7447 1.7447 1.7849 1.7849 2.0284 2.0284 2.1032 2.1032 2.5644 2.5644 2.6818 2.6818 3.5215 3.5215 3.7061 3.7061 4.0461 4.0461 4.0781 4.0781 4.7832 4.7832 4.8366 4.8366 5.2543 5.2543 5.4981 5.4981 5.6439 5.6439 6.0008 6.0008 6.1337 6.1337 9.2103 9.2103 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 0.0000 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 0.4041 0.0776 ( 7458 PWs) bands (ev): -21.6193 -21.6193 -21.6048 -21.6048 -7.9792 -7.9792 -7.3467 -7.3467 -7.3184 -7.3184 -7.2170 -7.2170 -6.3414 -6.3414 -6.2184 -6.2184 -5.5234 -5.5234 -5.4802 -5.4802 -5.3837 -5.3837 -5.3528 -5.3528 0.4245 0.4245 0.7022 0.7022 1.2890 1.2890 1.3331 1.3331 1.6603 1.6603 1.7088 1.7088 1.7617 1.7617 1.9274 1.9274 1.9727 1.9727 2.5102 2.5102 2.5945 2.5945 3.2162 3.2162 3.7423 3.7423 4.0552 4.0552 4.3946 4.3946 4.9028 4.9028 4.9458 4.9458 5.2917 5.2917 5.6440 5.6440 5.7247 5.7247 6.0368 6.0368 6.1763 6.1763 9.3523 9.3523 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 0.0000 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 0.4041 0.3491 ( 7483 PWs) bands (ev): -21.6181 -21.6181 -21.6052 -21.6052 -7.8415 -7.8415 -7.4808 -7.4808 -7.3090 -7.3090 -7.2565 -7.2565 -6.3434 -6.3434 -6.2182 -6.2182 -5.5413 -5.5413 -5.4590 -5.4590 -5.3944 -5.3944 -5.3460 -5.3460 0.5946 0.5946 0.6358 0.6358 1.3498 1.3498 1.4242 1.4242 1.5683 1.5683 1.6988 1.6988 1.7246 1.7246 1.8296 1.8296 2.0877 2.0877 2.3210 2.3210 2.5648 2.5648 2.7056 2.7056 3.8316 3.8316 3.9724 3.9724 4.8147 4.8147 4.9688 4.9688 5.0365 5.0365 5.2251 5.2251 5.8593 5.8593 5.9434 5.9434 6.0587 6.0587 6.1788 6.1788 9.2930 9.2930 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 0.9999 0.9999 0.9842 0.9842 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4041-0.7369 ( 7491 PWs) bands (ev): -21.6149 -21.6149 -21.6084 -21.6084 -7.7307 -7.7307 -7.6781 -7.6781 -7.2843 -7.2843 -7.1983 -7.1983 -6.3126 -6.3126 -6.2474 -6.2474 -5.5106 -5.5106 -5.4408 -5.4408 -5.4195 -5.4195 -5.3655 -5.3655 0.5607 0.5607 0.6404 0.6404 1.3159 1.3159 1.3485 1.3485 1.5954 1.5954 1.6113 1.6113 1.9108 1.9108 1.9664 1.9664 2.1438 2.1438 2.3090 2.3090 2.4140 2.4140 2.7157 2.7157 3.8436 3.8436 3.9517 3.9517 4.7764 4.7764 4.9367 4.9367 5.0800 5.0800 5.2155 5.2155 5.7652 5.7652 5.9987 5.9987 6.1012 6.1012 6.2024 6.2024 9.5650 9.5652 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 0.7177 0.7177 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4041-0.4654 ( 7485 PWs) bands (ev): -21.6133 -21.6133 -21.6109 -21.6109 -7.9449 -7.9449 -7.4964 -7.4964 -7.2915 -7.2915 -7.1361 -7.1361 -6.2835 -6.2835 -6.2738 -6.2738 -5.4664 -5.4664 -5.4533 -5.4533 -5.4152 -5.4152 -5.3965 -5.3965 0.4232 0.4232 0.7285 0.7285 1.1487 1.1487 1.1838 1.1838 1.7326 1.7326 1.7589 1.7589 1.8667 1.8667 2.0239 2.0239 2.0918 2.0918 2.4903 2.4903 2.5492 2.5492 3.1450 3.1450 3.7456 3.7456 4.0550 4.0550 4.3969 4.3969 4.8147 4.8147 4.9887 4.9887 5.1934 5.1934 5.5726 5.5726 5.8386 5.8386 6.0319 6.0319 6.2288 6.2288 9.2372 9.2372 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 0.9995 0.9995 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341 0.0970 ( 7476 PWs) bands (ev): -21.6160 -21.6160 -21.6086 -21.6086 -8.0100 -8.0100 -7.4156 -7.4156 -7.3619 -7.3619 -7.0800 -7.0800 -6.3093 -6.3093 -6.2457 -6.2457 -5.4938 -5.4938 -5.4463 -5.4463 -5.4125 -5.4125 -5.3518 -5.3518 0.3848 0.3848 0.8453 0.8453 1.1016 1.1016 1.1368 1.1368 1.6958 1.6958 1.8108 1.8108 1.8297 1.8297 2.0681 2.0681 2.0839 2.0839 2.3782 2.3782 2.5766 2.5766 3.6428 3.6428 3.7773 3.7773 4.0575 4.0575 4.0839 4.0839 4.7711 4.7711 4.8393 4.8393 5.1398 5.1398 5.4738 5.4738 5.6868 5.6868 6.0090 6.0090 6.2344 6.2344 9.3211 9.3211 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 0.0304 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341 0.3685 ( 7470 PWs) bands (ev): -21.6156 -21.6156 -21.6085 -21.6085 -7.9339 -7.9339 -7.4418 -7.4418 -7.3508 -7.3508 -7.1879 -7.1879 -6.3095 -6.3095 -6.2290 -6.2290 -5.4977 -5.4977 -5.4442 -5.4442 -5.4124 -5.4124 -5.3347 -5.3347 0.4924 0.4924 0.8068 0.8068 1.1516 1.1516 1.3061 1.3061 1.6249 1.6249 1.7153 1.7153 1.8327 1.8327 1.9277 1.9277 1.9733 1.9733 2.4205 2.4205 2.6050 2.6050 3.1815 3.1815 3.7587 3.7587 4.0491 4.0491 4.4565 4.4565 4.8485 4.8485 4.9106 4.9106 5.1948 5.1948 5.6261 5.6261 5.7343 5.7343 5.9556 5.9556 6.1766 6.1766 9.5742 9.5742 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341 0.6400 ( 7483 PWs) bands (ev): -21.6152 -21.6152 -21.6081 -21.6081 -7.7416 -7.7416 -7.5133 -7.5133 -7.4331 -7.4331 -7.2771 -7.2771 -6.3083 -6.3083 -6.2188 -6.2188 -5.5092 -5.5092 -5.4347 -5.4347 -5.3996 -5.3996 -5.3301 -5.3301 0.5906 0.5906 0.8390 0.8390 1.3155 1.3155 1.3650 1.3650 1.5190 1.5190 1.5936 1.5936 1.7665 1.7665 1.8414 1.8414 2.0895 2.0895 2.3807 2.3807 2.4699 2.4699 2.6276 2.6276 3.8740 3.8740 3.9830 3.9830 4.7945 4.7945 4.9077 4.9077 5.1077 5.1077 5.1860 5.1860 5.7685 5.7685 5.9671 5.9671 6.0061 6.0061 6.1717 6.1717 9.4811 9.4811 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 0.2490 0.2490 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341-0.4461 ( 7477 PWs) bands (ev): -21.6153 -21.6153 -21.6080 -21.6080 -7.7836 -7.7836 -7.5338 -7.5338 -7.3621 -7.3621 -7.2566 -7.2566 -6.3027 -6.3027 -6.2393 -6.2393 -5.5115 -5.5115 -5.4387 -5.4387 -5.3918 -5.3918 -5.3553 -5.3553 0.5854 0.5854 0.8936 0.8936 1.2256 1.2256 1.4753 1.4753 1.5131 1.5131 1.6250 1.6250 1.7057 1.7057 1.9102 1.9102 2.0349 2.0349 2.2931 2.2931 2.4121 2.4121 2.7450 2.7450 3.8489 3.8489 3.9896 3.9896 4.8593 4.8593 4.9509 4.9509 5.0228 5.0228 5.0808 5.0808 5.7084 5.7084 5.9354 5.9354 6.0765 6.0765 6.1885 6.1885 9.6314 9.6314 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 0.9941 0.9941 0.7065 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341-0.1746 ( 7478 PWs) bands (ev): -21.6159 -21.6159 -21.6083 -21.6083 -7.9416 -7.9416 -7.4650 -7.4650 -7.3549 -7.3549 -7.1293 -7.1293 -6.2912 -6.2912 -6.2554 -6.2554 -5.4887 -5.4887 -5.4364 -5.4364 -5.4157 -5.4157 -5.3671 -5.3671 0.4316 0.4316 0.8246 0.8246 1.1261 1.1261 1.2704 1.2704 1.7008 1.7008 1.7792 1.7792 1.8255 1.8255 1.8997 1.8997 2.0766 2.0766 2.3612 2.3612 2.4435 2.4435 3.2916 3.2916 3.7350 3.7350 4.0722 4.0722 4.4808 4.4808 4.8212 4.8212 4.9474 4.9474 5.1163 5.1163 5.5446 5.5446 5.7469 5.7469 6.0722 6.0722 6.3158 6.3158 9.2521 9.2521 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 0.1500 0.1500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1547 0.0000 ( 7476 PWs) bands (ev): -21.6200 -21.6200 -21.6047 -21.6047 -8.0153 -8.0153 -7.3900 -7.3900 -7.3178 -7.3178 -7.0962 -7.0962 -6.3278 -6.3278 -6.2492 -6.2492 -5.5254 -5.5254 -5.4669 -5.4669 -5.3984 -5.3984 -5.3610 -5.3610 0.1456 0.1456 0.7786 0.7786 1.2550 1.2550 1.4087 1.4087 1.6144 1.6144 1.7749 1.7749 1.8535 1.8535 2.0261 2.0261 2.1150 2.1150 2.2656 2.2656 2.7016 2.7016 3.5647 3.5647 3.8623 3.8623 4.0613 4.0613 4.1075 4.1075 4.7606 4.7606 4.8826 4.8826 5.1010 5.1010 5.4874 5.4874 5.9229 5.9229 6.1009 6.1009 6.3366 6.3366 8.5914 8.5914 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 0.3529 0.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1547 0.2715 ( 7487 PWs) bands (ev): -21.6183 -21.6183 -21.6059 -21.6059 -7.9561 -7.9561 -7.4003 -7.4003 -7.3310 -7.3310 -7.1552 -7.1552 -6.3168 -6.3168 -6.2589 -6.2589 -5.5223 -5.5223 -5.4551 -5.4551 -5.4199 -5.4199 -5.3579 -5.3579 0.2747 0.2747 0.8359 0.8359 1.3327 1.3327 1.3934 1.3934 1.6215 1.6215 1.7070 1.7070 1.7783 1.7783 1.9463 1.9463 2.0672 2.0672 2.3272 2.3272 2.6022 2.6022 3.2913 3.2913 3.6476 3.6476 4.0667 4.0667 4.5322 4.5322 4.8373 4.8373 4.8741 4.8741 5.0994 5.0994 5.6041 5.6041 5.9065 5.9065 6.0850 6.0850 6.2269 6.2269 9.0617 9.0617 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 0.3801 0.3801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1547 0.5430 ( 7481 PWs) bands (ev): -21.6140 -21.6140 -21.6093 -21.6093 -7.7771 -7.7771 -7.5330 -7.5330 -7.3237 -7.3237 -7.2634 -7.2634 -6.2937 -6.2937 -6.2735 -6.2735 -5.5067 -5.5067 -5.4733 -5.4733 -5.3975 -5.3975 -5.3609 -5.3609 0.5557 0.5557 0.7996 0.7996 1.3081 1.3081 1.3250 1.3250 1.6285 1.6285 1.7243 1.7243 1.7868 1.7868 1.8895 1.8895 2.0774 2.0774 2.3508 2.3508 2.4423 2.4423 2.6773 2.6773 3.8169 3.8169 3.9728 3.9728 4.8266 4.8266 4.9406 4.9406 5.0143 5.0143 5.1297 5.1297 5.8579 5.8579 5.9303 5.9303 6.0420 6.0420 6.1241 6.1241 9.6743 9.6743 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 0.9969 0.9969 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1547-0.5430 ( 7481 PWs) bands (ev): -21.6140 -21.6140 -21.6093 -21.6093 -7.7771 -7.7771 -7.5330 -7.5330 -7.3237 -7.3237 -7.2634 -7.2634 -6.2937 -6.2937 -6.2735 -6.2735 -5.5067 -5.5067 -5.4733 -5.4733 -5.3975 -5.3975 -5.3609 -5.3609 0.5557 0.5557 0.7996 0.7996 1.3081 1.3081 1.3250 1.3250 1.6285 1.6285 1.7243 1.7243 1.7868 1.7868 1.8895 1.8895 2.0774 2.0774 2.3508 2.3508 2.4423 2.4423 2.6773 2.6773 3.8169 3.8169 3.9728 3.9728 4.8266 4.8266 4.9406 4.9406 5.0143 5.0143 5.1297 5.1297 5.8579 5.8579 5.9303 5.9303 6.0420 6.0420 6.1241 6.1241 9.6743 9.6743 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 0.9969 0.9969 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1547-0.2715 ( 7487 PWs) bands (ev): -21.6183 -21.6183 -21.6059 -21.6059 -7.9561 -7.9561 -7.4003 -7.4003 -7.3310 -7.3310 -7.1552 -7.1552 -6.3168 -6.3168 -6.2589 -6.2589 -5.5223 -5.5223 -5.4551 -5.4551 -5.4199 -5.4199 -5.3579 -5.3579 0.2747 0.2747 0.8359 0.8359 1.3327 1.3327 1.3934 1.3934 1.6215 1.6215 1.7070 1.7070 1.7783 1.7783 1.9463 1.9463 2.0672 2.0672 2.3272 2.3272 2.6022 2.6022 3.2913 3.2913 3.6476 3.6476 4.0667 4.0667 4.5322 4.5322 4.8373 4.8373 4.8741 4.8741 5.0994 5.0994 5.6041 5.6041 5.9065 5.9065 6.0849 6.0849 6.2269 6.2269 9.0617 9.0617 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 0.3801 0.3801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2494 0.1939 ( 7444 PWs) bands (ev): -21.6176 -21.6176 -21.6071 -21.6071 -8.0407 -8.0407 -7.3840 -7.3840 -7.2437 -7.2437 -7.1671 -7.1671 -6.3082 -6.3082 -6.2625 -6.2625 -5.5052 -5.5052 -5.4354 -5.4354 -5.4325 -5.4325 -5.3683 -5.3683 0.3519 0.3519 0.8665 0.8665 1.0284 1.0284 1.3791 1.3791 1.5050 1.5050 1.7902 1.7902 1.8342 1.8342 2.0105 2.0105 2.1381 2.1381 2.5301 2.5301 2.7216 2.7216 3.4470 3.4470 3.7665 3.7665 4.0525 4.0525 4.0734 4.0734 4.7823 4.7823 4.8393 4.8393 5.3658 5.3658 5.4340 5.4340 5.5351 5.5351 5.9552 5.9552 6.2351 6.2351 9.2516 9.2516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2494 0.4654 ( 7467 PWs) bands (ev): -21.6173 -21.6173 -21.6069 -21.6069 -7.9681 -7.9681 -7.4143 -7.4143 -7.2733 -7.2733 -7.2139 -7.2139 -6.3132 -6.3132 -6.2432 -6.2432 -5.5038 -5.5038 -5.4529 -5.4529 -5.4085 -5.4085 -5.3676 -5.3676 0.3879 0.3879 0.7742 0.7742 1.1074 1.1074 1.4023 1.4023 1.6113 1.6113 1.7083 1.7083 1.8839 1.8839 1.9186 1.9186 2.0669 2.0669 2.5030 2.5030 2.5824 2.5824 3.1713 3.1713 3.7419 3.7419 4.0557 4.0557 4.4103 4.4103 4.8520 4.8520 4.9611 4.9611 5.2880 5.2880 5.5760 5.5760 5.6927 5.6927 6.0389 6.0389 6.2801 6.2801 9.4079 9.4079 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 0.9999 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 =-0.5000-0.2494 0.7369 ( 7466 PWs) bands (ev): -21.6168 -21.6168 -21.6066 -21.6066 -7.8252 -7.8252 -7.5078 -7.5078 -7.3432 -7.3432 -7.2162 -7.2162 -6.3226 -6.3226 -6.2380 -6.2380 -5.5271 -5.5271 -5.4400 -5.4400 -5.4183 -5.4183 -5.3503 -5.3503 0.4686 0.4686 0.7896 0.7896 1.2995 1.2995 1.4092 1.4092 1.5152 1.5152 1.6546 1.6546 1.7561 1.7561 2.0078 2.0078 2.0929 2.0929 2.3201 2.3201 2.4965 2.4965 2.7079 2.7079 3.8219 3.8219 3.9799 3.9799 4.8074 4.8074 4.9580 4.9580 5.0659 5.0659 5.2027 5.2027 5.7605 5.7605 5.9344 5.9344 6.1310 6.1310 6.2100 6.2100 9.5468 9.5468 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 0.8778 0.8778 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0300 0.0970 ( 7476 PWs) bands (ev): -21.6160 -21.6160 -21.6086 -21.6086 -8.0100 -8.0100 -7.4156 -7.4156 -7.3619 -7.3619 -7.0800 -7.0800 -6.3093 -6.3093 -6.2457 -6.2457 -5.4938 -5.4938 -5.4463 -5.4463 -5.4125 -5.4125 -5.3518 -5.3518 0.3848 0.3848 0.8453 0.8453 1.1016 1.1016 1.1368 1.1368 1.6958 1.6958 1.8108 1.8108 1.8297 1.8297 2.0681 2.0681 2.0839 2.0839 2.3782 2.3782 2.5766 2.5766 3.6428 3.6428 3.7773 3.7773 4.0575 4.0575 4.0839 4.0839 4.7711 4.7711 4.8393 4.8393 5.1398 5.1398 5.4738 5.4738 5.6868 5.6868 6.0090 6.0090 6.2344 6.2344 9.3211 9.3211 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 0.0304 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0300 0.3685 ( 7470 PWs) bands (ev): -21.6156 -21.6156 -21.6085 -21.6085 -7.9339 -7.9339 -7.4418 -7.4418 -7.3508 -7.3508 -7.1879 -7.1879 -6.3095 -6.3095 -6.2290 -6.2290 -5.4977 -5.4977 -5.4442 -5.4442 -5.4124 -5.4124 -5.3347 -5.3347 0.4924 0.4924 0.8068 0.8068 1.1516 1.1516 1.3062 1.3062 1.6249 1.6249 1.7153 1.7153 1.8327 1.8327 1.9277 1.9277 1.9733 1.9733 2.4205 2.4205 2.6050 2.6050 3.1815 3.1815 3.7587 3.7587 4.0491 4.0491 4.4565 4.4565 4.8485 4.8485 4.9106 4.9106 5.1948 5.1948 5.6261 5.6261 5.7343 5.7343 5.9556 5.9556 6.1766 6.1766 9.5742 9.5742 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0300 0.6400 ( 7483 PWs) bands (ev): -21.6152 -21.6152 -21.6081 -21.6081 -7.7416 -7.7416 -7.5133 -7.5133 -7.4331 -7.4331 -7.2771 -7.2771 -6.3083 -6.3083 -6.2188 -6.2188 -5.5092 -5.5092 -5.4347 -5.4347 -5.3996 -5.3996 -5.3301 -5.3301 0.5906 0.5906 0.8390 0.8390 1.3155 1.3155 1.3650 1.3650 1.5190 1.5190 1.5936 1.5936 1.7665 1.7665 1.8414 1.8414 2.0895 2.0895 2.3807 2.3807 2.4699 2.4699 2.6276 2.6276 3.8740 3.8740 3.9830 3.9830 4.7945 4.7945 4.9077 4.9077 5.1077 5.1077 5.1860 5.1860 5.7685 5.7685 5.9671 5.9671 6.0061 6.0061 6.1717 6.1717 9.4811 9.4811 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 0.2490 0.2490 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0300-0.4461 ( 7477 PWs) bands (ev): -21.6153 -21.6153 -21.6080 -21.6080 -7.7836 -7.7836 -7.5338 -7.5338 -7.3621 -7.3621 -7.2566 -7.2566 -6.3027 -6.3027 -6.2393 -6.2393 -5.5115 -5.5115 -5.4387 -5.4387 -5.3918 -5.3918 -5.3553 -5.3553 0.5854 0.5854 0.8936 0.8936 1.2256 1.2256 1.4753 1.4753 1.5131 1.5131 1.6250 1.6250 1.7057 1.7057 1.9102 1.9102 2.0349 2.0349 2.2931 2.2931 2.4121 2.4121 2.7450 2.7450 3.8489 3.8489 3.9896 3.9896 4.8593 4.8593 4.9509 4.9509 5.0228 5.0228 5.0808 5.0808 5.7084 5.7084 5.9354 5.9354 6.0765 6.0765 6.1885 6.1885 9.6314 9.6314 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 0.9941 0.9941 0.7065 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0300-0.1746 ( 7478 PWs) bands (ev): -21.6159 -21.6159 -21.6083 -21.6083 -7.9416 -7.9416 -7.4650 -7.4650 -7.3549 -7.3549 -7.1293 -7.1293 -6.2912 -6.2912 -6.2554 -6.2554 -5.4887 -5.4887 -5.4364 -5.4364 -5.4157 -5.4157 -5.3671 -5.3671 0.4317 0.4317 0.8246 0.8246 1.1261 1.1261 1.2704 1.2704 1.7008 1.7008 1.7792 1.7792 1.8255 1.8255 1.8997 1.8997 2.0766 2.0766 2.3612 2.3612 2.4435 2.4435 3.2916 3.2916 3.7350 3.7350 4.0722 4.0722 4.4808 4.4808 4.8212 4.8212 4.9474 4.9474 5.1163 5.1163 5.5446 5.5446 5.7469 5.7469 6.0722 6.0722 6.3158 6.3158 9.2521 9.2521 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 0.1500 0.1500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8081 0.3878 ( 7476 PWs) bands (ev): -21.6126 -21.6126 -21.6120 -21.6120 -7.9735 -7.9735 -7.4574 -7.4574 -7.4264 -7.4264 -7.0435 -7.0435 -6.3026 -6.3026 -6.2366 -6.2366 -5.4791 -5.4791 -5.4485 -5.4485 -5.4039 -5.4039 -5.3339 -5.3339 0.4147 0.4147 0.8056 0.8056 0.9703 0.9703 1.3675 1.3675 1.4935 1.4935 1.8607 1.8607 1.9817 1.9817 1.9968 1.9968 2.2285 2.2285 2.2666 2.2666 2.3282 2.3282 3.6869 3.6869 3.9062 3.9062 4.0554 4.0554 4.1045 4.1045 4.7343 4.7343 4.8805 4.8805 5.1163 5.1163 5.3691 5.3691 5.5958 5.5958 6.0733 6.0733 6.3872 6.3872 9.2032 9.2032 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 0.1504 0.1504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8081 0.6593 ( 7478 PWs) bands (ev): -21.6123 -21.6123 -21.6118 -21.6118 -7.9054 -7.9054 -7.4616 -7.4616 -7.4339 -7.4339 -7.1353 -7.1353 -6.2874 -6.2874 -6.2424 -6.2424 -5.4783 -5.4783 -5.4440 -5.4440 -5.4047 -5.4047 -5.3348 -5.3348 0.5545 0.5545 0.8548 0.8548 1.0393 1.0393 1.3799 1.3799 1.6234 1.6234 1.7527 1.7527 1.8341 1.8341 1.8736 1.8736 1.9900 1.9900 2.3184 2.3184 2.4241 2.4241 3.3048 3.3048 3.7562 3.7562 4.0648 4.0648 4.5634 4.5634 4.8137 4.8137 4.8724 4.8724 5.1033 5.1033 5.4666 5.4666 5.7027 5.7027 6.0388 6.0388 6.2886 6.2886 9.5754 9.5754 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 0.3140 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8081 0.9308 ( 7485 PWs) bands (ev): -21.6117 -21.6117 -21.6115 -21.6115 -7.7008 -7.7008 -7.4764 -7.4764 -7.4442 -7.4442 -7.3902 -7.3902 -6.2596 -6.2596 -6.2475 -6.2475 -5.4703 -5.4703 -5.4516 -5.4516 -5.3704 -5.3704 -5.3416 -5.3416 0.8120 0.8120 0.8964 0.8964 1.2009 1.2009 1.3916 1.3916 1.4907 1.4907 1.6475 1.6475 1.6818 1.6818 1.7298 1.7298 2.0296 2.0296 2.3670 2.3670 2.3862 2.3862 2.6659 2.6659 3.8903 3.8903 3.9997 3.9997 4.8975 4.8975 4.9446 4.9446 4.9762 4.9762 5.0847 5.0847 5.6763 5.6763 5.8961 5.8961 6.0051 6.0051 6.1925 6.1925 9.9410 9.9416 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 0.9998 0.6425 0.6425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0927 ev ! total energy = -324.96462733 Ry Harris-Foulkes estimate = -324.96462733 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.52123329 Ry hartree contribution = 74.87024530 Ry xc contribution = -120.37956095 Ry ewald contribution = -194.93362005 Ry smearing contrib. (-TS) = -0.00045835 Ry convergence has been achieved in 12 iterations Writing output data file RbFeS2.save init_run : 4.63s CPU 4.78s WALL ( 1 calls) electrons : 141.00s CPU 142.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 4.27s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 118.32s CPU 119.89s WALL ( 13 calls) sum_band : 21.00s CPU 21.21s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.06s WALL ( 13 calls) newd : 1.66s CPU 1.67s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 1134 calls) cegterg : 113.67s CPU 115.06s WALL ( 546 calls) Called by sum_band: sum_band:bec : 4.82s CPU 4.81s WALL ( 546 calls) addusdens : 0.90s CPU 0.91s WALL ( 13 calls) Called by *egterg: h_psi : 77.56s CPU 79.06s WALL ( 2234 calls) s_psi : 7.13s CPU 7.01s WALL ( 2234 calls) g_psi : 0.04s CPU 0.08s WALL ( 1646 calls) cdiaghg : 25.15s CPU 24.97s WALL ( 2150 calls) cegterg:over : 2.99s CPU 2.98s WALL ( 1646 calls) cegterg:upda : 1.70s CPU 1.91s WALL ( 1646 calls) cegterg:last : 0.65s CPU 0.78s WALL ( 546 calls) cdiaghg:chol : 1.06s CPU 1.12s WALL ( 2150 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 2150 calls) cdiaghg:para : 1.38s CPU 1.36s WALL ( 4300 calls) Called by h_psi: h_psi:vloc : 66.30s CPU 67.65s WALL ( 2234 calls) h_psi:vnl : 11.16s CPU 11.31s WALL ( 2234 calls) add_vuspsi : 5.85s CPU 6.11s WALL ( 2234 calls) General routines calbec : 7.32s CPU 7.15s WALL ( 2780 calls) fft : 0.18s CPU 0.16s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 76.13s CPU 77.72s WALL ( 471536 calls) interpolate : 0.06s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 47.77s CPU 49.41s WALL ( 472037 calls) PWSCF : 2m33.50s CPU 2m39.90s WALL This run was terminated on: 20:47:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=