Program PWSCF v.5.1.1 starts on 14Nov2015 at 3: 8:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 48 13 1810 945 145 Max 75 49 14 1813 958 148 Sum 3559 2335 661 86947 45599 7011 bravais-lattice index = 14 lattice parameter (alat) = 14.1465 a.u. unit-cell volume = 1239.3042 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.146489 celldm(2)= 1.000000 celldm(3)= 0.505477 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.505477 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.978330 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2826185), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5652371), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8478556), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2826185), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5652371), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8478556), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2826185), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5652371), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8478556), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2826185), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5652371), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8478556), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 86947 G-vectors FFT dimensions: ( 75, 75, 40) Smooth grid: 45599 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 240, 122) NL pseudopotentials 0.56 Mb ( 120, 306) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1812) G-vector shells 0.01 Mb ( 856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 240, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 101.97825, renormalised to 102.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 70.8 secs per-process dynamical memory: 65.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs total energy = -971.85800010 Ry Harris-Foulkes estimate = -973.50403062 Ry estimated scf accuracy < 3.37131942 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 4.0 total cpu time spent up to now is 114.3 secs total energy = -970.25157200 Ry Harris-Foulkes estimate = -974.79938272 Ry estimated scf accuracy < 35.65349988 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.2 total cpu time spent up to now is 135.3 secs total energy = -973.03977735 Ry Harris-Foulkes estimate = -973.20566888 Ry estimated scf accuracy < 1.72887022 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.1 total cpu time spent up to now is 148.9 secs total energy = -973.02317287 Ry Harris-Foulkes estimate = -973.12178952 Ry estimated scf accuracy < 0.68408891 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 1.1 total cpu time spent up to now is 162.6 secs total energy = -973.01484570 Ry Harris-Foulkes estimate = -973.05202191 Ry estimated scf accuracy < 0.10726078 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.2 total cpu time spent up to now is 182.9 secs total energy = -973.03015688 Ry Harris-Foulkes estimate = -973.05048102 Ry estimated scf accuracy < 0.13884420 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.3 total cpu time spent up to now is 197.0 secs total energy = -973.04084912 Ry Harris-Foulkes estimate = -973.04129830 Ry estimated scf accuracy < 0.00159367 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 5.6 total cpu time spent up to now is 229.9 secs total energy = -973.04183184 Ry Harris-Foulkes estimate = -973.04190533 Ry estimated scf accuracy < 0.00134316 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 243.4 secs total energy = -973.04176816 Ry Harris-Foulkes estimate = -973.04186435 Ry estimated scf accuracy < 0.00072657 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 259.5 secs total energy = -973.04180853 Ry Harris-Foulkes estimate = -973.04181343 Ry estimated scf accuracy < 0.00001129 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 4.0 total cpu time spent up to now is 287.1 secs total energy = -973.04181517 Ry Harris-Foulkes estimate = -973.04181966 Ry estimated scf accuracy < 0.00004520 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.9 total cpu time spent up to now is 302.2 secs total energy = -973.04181600 Ry Harris-Foulkes estimate = -973.04181666 Ry estimated scf accuracy < 0.00000428 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 2.6 total cpu time spent up to now is 319.4 secs total energy = -973.04181649 Ry Harris-Foulkes estimate = -973.04181652 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.8 total cpu time spent up to now is 337.9 secs total energy = -973.04181651 Ry Harris-Foulkes estimate = -973.04181652 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.9 total cpu time spent up to now is 357.2 secs total energy = -973.04181651 Ry Harris-Foulkes estimate = -973.04181652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.4 total cpu time spent up to now is 371.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -30.3173 -30.3173 -30.3053 -30.3053 -30.3053 -30.3053 -11.3286 -11.3286 -11.3264 -11.3264 -11.2714 -11.2714 -9.9582 -9.9582 -9.9494 -9.9494 -9.8789 -9.8789 -9.8369 -9.8369 -9.8037 -9.8037 -9.7943 -9.7943 -2.6162 -2.6162 -2.6047 -2.6047 -2.5879 -2.5879 -2.5599 -2.5599 -2.5586 -2.5586 -2.5521 -2.5521 -1.8041 -1.8041 -1.7722 -1.7722 -1.7658 -1.7658 -1.7501 -1.7501 -1.7448 -1.7448 -1.6856 -1.6856 -1.6780 -1.6780 -1.6494 -1.6494 -1.6248 -1.6248 3.4965 3.4965 6.6412 6.6412 6.6670 6.6670 7.3948 7.3948 8.8242 8.8242 8.8993 8.8993 9.3629 9.3629 9.7451 9.7451 10.1492 10.1492 10.1611 10.1611 10.2787 10.2787 10.2797 10.2797 10.2876 10.2876 10.4923 10.4923 10.5496 10.5496 10.5815 10.5815 10.7058 10.7058 10.7647 10.7647 10.8437 10.8437 10.8890 10.8890 10.9222 10.9222 11.0012 11.0012 12.9025 12.9025 12.9105 12.9105 13.2077 13.2077 13.5947 13.5947 13.6246 13.6246 13.6386 13.6386 13.9304 13.9304 14.0913 14.0913 14.4259 14.4259 14.4395 14.4395 14.9011 14.9011 15.2049 15.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2826 ( 5697 PWs) bands (ev): -30.3150 -30.3150 -30.3031 -30.3031 -30.3031 -30.3031 -11.3352 -11.3351 -11.3328 -11.3328 -11.2809 -11.2809 -9.9573 -9.9573 -9.9451 -9.9451 -9.8948 -9.8938 -9.8618 -9.8618 -9.8277 -9.8277 -9.8016 -9.8008 -2.6107 -2.6107 -2.6056 -2.6003 -2.5855 -2.5855 -2.5645 -2.5601 -2.5601 -2.5544 -2.5470 -2.5470 -1.8046 -1.8046 -1.7693 -1.7690 -1.7690 -1.7616 -1.7469 -1.7469 -1.7357 -1.7357 -1.6876 -1.6830 -1.6758 -1.6758 -1.6471 -1.6405 -1.6256 -1.6256 3.7388 3.7388 6.7235 6.7249 6.7445 6.7445 7.6188 7.6188 8.9900 9.0203 9.0768 9.0768 9.3440 9.3440 9.8216 9.8216 10.1465 10.1465 10.1611 10.2023 10.2396 10.2396 10.2768 10.3172 10.3412 10.3412 10.4611 10.4611 10.5459 10.5609 10.5609 10.6364 10.6453 10.6710 10.6876 10.6876 10.8198 10.8678 10.8791 10.9586 10.9586 10.9612 11.0255 11.0255 12.3069 12.3069 12.8805 12.8858 12.8858 12.9124 13.4796 13.4796 13.6024 13.6024 13.7179 13.7294 13.7478 13.7478 13.9771 13.9771 13.9787 13.9826 14.2146 14.2146 15.0058 15.0058 15.1745 15.1745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5652 ( 5715 PWs) bands (ev): -30.3099 -30.3099 -30.2984 -30.2984 -30.2984 -30.2984 -11.3514 -11.3512 -11.3485 -11.3485 -11.3039 -11.3039 -9.9643 -9.9643 -9.9432 -9.9432 -9.9390 -9.9382 -9.9070 -9.9070 -9.8694 -9.8694 -9.8049 -9.8042 -2.6034 -2.6031 -2.6031 -2.5973 -2.5798 -2.5798 -2.5649 -2.5583 -2.5583 -2.5531 -2.5401 -2.5401 -1.8115 -1.8115 -1.7748 -1.7748 -1.7561 -1.7478 -1.7355 -1.7355 -1.7211 -1.7211 -1.6893 -1.6820 -1.6610 -1.6610 -1.6306 -1.6273 -1.6273 -1.6220 4.4328 4.4328 6.9384 6.9393 6.9434 6.9434 8.2216 8.2216 9.2012 9.2012 9.2652 9.2652 9.3318 9.3774 9.4216 9.4216 10.1739 10.1739 10.2133 10.2864 10.2953 10.2953 10.3338 10.4085 10.4227 10.4227 10.4785 10.4785 10.4819 10.5518 10.6175 10.6326 10.6602 10.6602 10.7013 10.7013 10.8326 10.8742 10.9782 10.9782 11.0387 11.0678 11.0678 11.1392 11.1852 11.1852 12.3042 12.3042 12.3053 12.3505 12.6467 12.6467 13.1297 13.1297 13.8829 13.9094 13.9094 13.9145 14.1171 14.1181 14.1181 14.1250 14.7769 14.7769 14.8593 14.8593 14.8619 14.8793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8479 ( 5702 PWs) bands (ev): -30.3058 -30.3058 -30.2946 -30.2946 -30.2946 -30.2946 -11.3657 -11.3656 -11.3626 -11.3626 -11.3241 -11.3241 -9.9843 -9.9843 -9.9770 -9.9768 -9.9695 -9.9695 -9.9129 -9.9129 -9.8853 -9.8853 -9.8020 -9.8018 -2.6004 -2.5987 -2.5987 -2.5978 -2.5783 -2.5783 -2.5622 -2.5572 -2.5554 -2.5554 -2.5349 -2.5349 -1.8191 -1.8191 -1.7815 -1.7815 -1.7454 -1.7424 -1.7316 -1.7316 -1.7048 -1.7048 -1.6870 -1.6835 -1.6411 -1.6411 -1.6277 -1.6277 -1.6097 -1.6061 5.3940 5.3940 7.1380 7.1380 7.1517 7.1520 7.8191 7.8191 8.9296 8.9296 9.0486 9.0486 9.6129 9.6369 9.6782 9.6782 10.2155 10.2451 10.2451 10.2565 10.2878 10.2878 10.2912 10.3358 10.4084 10.4417 10.4966 10.4966 10.5920 10.5920 10.6123 10.6885 10.7188 10.7188 10.7682 10.7944 10.8419 10.8419 10.9026 10.9026 10.9445 10.9445 11.4489 11.4782 11.4782 11.5034 11.5042 11.5042 11.8964 11.8992 11.9108 11.9108 12.7588 12.7588 13.9834 13.9834 13.9994 14.0070 14.2911 14.3083 14.3083 14.3116 14.6329 14.6494 14.6645 14.6645 15.0208 15.0208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5695 PWs) bands (ev): -30.3157 -30.3157 -30.3067 -30.3067 -30.3053 -30.3053 -11.3273 -11.3263 -11.3207 -11.3195 -11.2789 -11.2787 -9.9559 -9.9510 -9.9429 -9.9360 -9.8837 -9.8814 -9.8376 -9.8372 -9.8099 -9.8098 -9.8009 -9.8003 -2.6162 -2.6159 -2.6072 -2.6069 -2.5882 -2.5879 -2.5628 -2.5621 -2.5574 -2.5573 -2.5506 -2.5503 -1.8075 -1.8072 -1.7738 -1.7734 -1.7672 -1.7667 -1.7533 -1.7501 -1.7435 -1.7406 -1.6845 -1.6844 -1.6766 -1.6764 -1.6444 -1.6439 -1.6239 -1.6237 3.6897 3.6898 5.9381 5.9456 6.4582 6.4734 7.7283 7.7441 8.5692 8.5718 9.4325 9.4340 9.7280 9.7286 9.8623 9.8780 10.0831 10.0981 10.1850 10.2148 10.2381 10.2403 10.3108 10.3184 10.3842 10.3935 10.5320 10.5324 10.5465 10.5571 10.6132 10.6242 10.6591 10.6621 10.7192 10.7410 10.8131 10.8172 10.8302 10.8402 11.1837 11.1845 11.2812 11.2862 12.0829 12.1006 12.6482 12.6780 13.2385 13.2406 13.4033 13.4107 13.4542 13.4552 13.4714 13.4885 13.6266 13.6281 14.6217 14.6265 14.7095 14.7502 14.7742 14.7746 15.0582 15.1034 15.3497 15.3527 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 0.2178 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2826 ( 5709 PWs) bands (ev): -30.3134 -30.3134 -30.3046 -30.3046 -30.3032 -30.3032 -11.3339 -11.3330 -11.3274 -11.3263 -11.2879 -11.2877 -9.9550 -9.9496 -9.9402 -9.9319 -9.8954 -9.8925 -9.8636 -9.8634 -9.8325 -9.8312 -9.8123 -9.8108 -2.6117 -2.6099 -2.6064 -2.6017 -2.5860 -2.5857 -2.5640 -2.5594 -2.5583 -2.5574 -2.5483 -2.5456 -1.8076 -1.8065 -1.7716 -1.7698 -1.7663 -1.7646 -1.7484 -1.7451 -1.7349 -1.7343 -1.6856 -1.6846 -1.6753 -1.6748 -1.6424 -1.6397 -1.6238 -1.6237 3.9198 3.9199 6.1004 6.1076 6.5665 6.5798 7.9548 7.9693 8.6797 8.6873 9.4707 9.4866 9.8195 9.8259 9.8851 9.8942 10.1112 10.1300 10.1964 10.2126 10.2551 10.2706 10.2822 10.3287 10.3701 10.3773 10.4871 10.5182 10.5425 10.5622 10.5983 10.6023 10.6205 10.6385 10.6938 10.7331 10.7703 10.7918 10.8111 10.8293 11.2549 11.2611 11.3435 11.3529 12.0297 12.0404 12.2657 12.2904 12.6005 12.6320 13.2346 13.2472 13.3690 13.3782 13.5650 13.5835 13.7915 13.8069 14.0990 14.1225 14.2685 14.2841 14.5702 14.5943 15.3634 15.3823 15.4760 15.4948 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 0.9327 0.8627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5652 ( 5699 PWs) bands (ev): -30.3084 -30.3084 -30.2998 -30.2998 -30.2984 -30.2984 -11.3502 -11.3496 -11.3438 -11.3431 -11.3096 -11.3095 -9.9626 -9.9581 -9.9472 -9.9406 -9.9237 -9.9222 -9.9143 -9.9135 -9.8715 -9.8680 -9.8187 -9.8173 -2.6038 -2.6022 -2.6008 -2.5971 -2.5826 -2.5824 -2.5622 -2.5605 -2.5579 -2.5538 -2.5417 -2.5379 -1.8100 -1.8092 -1.7780 -1.7761 -1.7547 -1.7520 -1.7362 -1.7360 -1.7206 -1.7193 -1.6888 -1.6850 -1.6627 -1.6623 -1.6288 -1.6254 -1.6231 -1.6222 4.5714 4.5718 6.5216 6.5273 6.8448 6.8536 8.5302 8.5511 8.9038 8.9228 9.3661 9.3692 9.5155 9.5338 9.8023 9.8169 10.0880 10.0916 10.2157 10.2528 10.2866 10.3120 10.3626 10.3872 10.4179 10.4519 10.4764 10.4909 10.5186 10.5452 10.5968 10.6151 10.6247 10.6541 10.7085 10.7368 10.7417 10.7779 10.8376 10.8597 11.1932 11.2103 11.2742 11.3096 11.5373 11.5638 11.8424 11.8600 12.1326 12.1553 12.5757 12.5804 12.9208 12.9255 13.5749 13.5848 13.8129 13.8235 14.3347 14.3498 14.3793 14.4019 14.4650 14.4878 14.8058 14.8235 15.0721 15.0875 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 0.0071 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8479 ( 5689 PWs) bands (ev): -30.3043 -30.3043 -30.2960 -30.2960 -30.2945 -30.2945 -11.3647 -11.3643 -11.3585 -11.3581 -11.3287 -11.3286 -9.9837 -9.9809 -9.9788 -9.9766 -9.9633 -9.9629 -9.9141 -9.9096 -9.8847 -9.8794 -9.8161 -9.8149 -2.6002 -2.5986 -2.5964 -2.5952 -2.5837 -2.5833 -2.5597 -2.5593 -2.5555 -2.5521 -2.5351 -2.5337 -1.8133 -1.8130 -1.7847 -1.7838 -1.7482 -1.7471 -1.7335 -1.7329 -1.7048 -1.7044 -1.6889 -1.6867 -1.6435 -1.6433 -1.6220 -1.6218 -1.6094 -1.6076 5.4305 5.4310 6.9813 6.9837 7.1250 7.1292 8.0294 8.0310 8.9162 8.9339 9.2358 9.2610 9.5770 9.5975 9.6350 9.6423 10.0768 10.0924 10.2289 10.2460 10.3246 10.3479 10.3871 10.4083 10.4577 10.4926 10.5041 10.5214 10.5304 10.5681 10.6360 10.6553 10.6924 10.7249 10.8015 10.8127 10.8713 10.8936 10.9014 10.9206 10.9864 11.0025 11.1333 11.1600 11.4339 11.4624 11.7024 11.7156 11.7419 11.7734 11.9488 11.9652 12.4030 12.4033 13.7684 13.7723 14.0622 14.0686 14.2857 14.2923 14.4241 14.4467 14.5100 14.5376 14.7858 14.8329 15.1712 15.1821 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 0.9998 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5696 PWs) bands (ev): -30.3132 -30.3132 -30.3092 -30.3092 -30.3053 -30.3053 -11.3259 -11.3259 -11.3079 -11.3079 -11.2913 -11.2913 -9.9509 -9.9509 -9.9184 -9.9184 -9.8961 -9.8961 -9.8334 -9.8334 -9.8230 -9.8230 -9.8033 -9.8033 -2.6160 -2.6160 -2.6094 -2.6094 -2.5881 -2.5881 -2.5648 -2.5648 -2.5539 -2.5539 -2.5512 -2.5512 -1.8110 -1.8110 -1.7751 -1.7751 -1.7679 -1.7679 -1.7506 -1.7506 -1.7414 -1.7414 -1.6834 -1.6834 -1.6751 -1.6751 -1.6390 -1.6390 -1.6229 -1.6229 3.9740 3.9740 5.3459 5.3459 6.3293 6.3293 7.6975 7.6975 9.0259 9.0259 9.4268 9.4268 9.8770 9.8770 9.9146 9.9146 10.1803 10.1803 10.2499 10.2499 10.3301 10.3301 10.3795 10.3795 10.4660 10.4660 10.5254 10.5254 10.5283 10.5283 10.5740 10.5740 10.5892 10.5892 10.6992 10.6992 10.7866 10.7866 10.9053 10.9053 11.3122 11.3122 11.8168 11.8168 11.9935 11.9935 12.1186 12.1186 12.9436 12.9436 13.1712 13.1712 13.2932 13.2932 13.3003 13.3003 13.7216 13.7216 14.2391 14.2391 15.1528 15.1528 15.3700 15.3700 15.6371 15.6371 15.6786 15.6786 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 0.9950 0.9950 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2826 ( 5684 PWs) bands (ev): -30.3109 -30.3109 -30.3071 -30.3071 -30.3032 -30.3032 -11.3328 -11.3326 -11.3157 -11.3151 -11.2995 -11.2991 -9.9496 -9.9485 -9.9199 -9.9172 -9.9008 -9.9006 -9.8594 -9.8578 -9.8445 -9.8445 -9.8204 -9.8187 -2.6128 -2.6091 -2.6067 -2.6039 -2.5861 -2.5856 -2.5641 -2.5616 -2.5576 -2.5531 -2.5510 -2.5458 -1.8107 -1.8087 -1.7732 -1.7701 -1.7669 -1.7651 -1.7482 -1.7433 -1.7343 -1.7342 -1.6858 -1.6833 -1.6755 -1.6744 -1.6390 -1.6377 -1.6218 -1.6216 4.1790 4.1794 5.5630 5.5647 6.4472 6.4545 7.8998 7.9156 9.2091 9.2102 9.4536 9.4673 9.8754 9.8851 9.9929 10.0113 10.1200 10.1760 10.2029 10.2346 10.2889 10.3590 10.3743 10.4139 10.4411 10.4428 10.4551 10.4708 10.4861 10.5361 10.5624 10.5696 10.5792 10.5927 10.6623 10.6870 10.7734 10.7852 10.9529 10.9601 11.2129 11.2578 11.7309 11.7519 12.0385 12.0628 12.0719 12.1243 12.2675 12.3045 13.0048 13.0091 13.0601 13.0738 13.3722 13.3754 13.7413 13.7609 14.1288 14.1327 14.6651 14.7153 15.1086 15.1235 15.1917 15.2138 15.6187 15.6318 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 0.8791 0.5491 0.3840 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5652 ( 5700 PWs) bands (ev): -30.3060 -30.3060 -30.3022 -30.3022 -30.2984 -30.2984 -11.3496 -11.3493 -11.3341 -11.3334 -11.3192 -11.3187 -9.9566 -9.9555 -9.9406 -9.9357 -9.9288 -9.9271 -9.9030 -9.8983 -9.8724 -9.8719 -9.8364 -9.8348 -2.6033 -2.6025 -2.5976 -2.5973 -2.5845 -2.5843 -2.5642 -2.5615 -2.5549 -2.5535 -2.5441 -2.5366 -1.8086 -1.8067 -1.7811 -1.7770 -1.7558 -1.7521 -1.7374 -1.7368 -1.7207 -1.7171 -1.6883 -1.6878 -1.6646 -1.6641 -1.6278 -1.6270 -1.6186 -1.6184 4.7524 4.7533 6.1531 6.1568 6.7626 6.7740 8.4050 8.4321 9.3882 9.4032 9.6389 9.6635 9.6645 9.6976 9.7170 9.7189 9.9406 9.9816 10.0900 10.1394 10.2994 10.3249 10.3816 10.3903 10.4776 10.4780 10.5031 10.5102 10.5490 10.5661 10.5721 10.5978 10.6139 10.6220 10.6664 10.6925 10.7677 10.8308 10.8654 10.9013 10.9747 11.0431 11.4473 11.4501 11.4931 11.4978 11.9540 11.9842 12.1276 12.1474 12.4335 12.4392 12.8102 12.8136 13.2322 13.2394 14.0189 14.0277 14.1696 14.1847 14.4058 14.4284 14.5873 14.6319 14.8936 14.8940 14.9807 14.9900 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 0.9997 0.9975 0.0103 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8479 ( 5688 PWs) bands (ev): -30.3020 -30.3020 -30.2983 -30.2983 -30.2946 -30.2946 -11.3644 -11.3642 -11.3501 -11.3497 -11.3364 -11.3362 -9.9812 -9.9811 -9.9725 -9.9711 -9.9659 -9.9650 -9.9077 -9.9065 -9.8737 -9.8735 -9.8354 -9.8349 -2.5997 -2.5985 -2.5927 -2.5921 -2.5883 -2.5878 -2.5639 -2.5626 -2.5499 -2.5486 -2.5364 -2.5329 -1.8066 -1.8058 -1.7885 -1.7867 -1.7514 -1.7492 -1.7352 -1.7352 -1.7062 -1.7049 -1.6901 -1.6895 -1.6459 -1.6457 -1.6160 -1.6158 -1.6096 -1.6092 5.4672 5.4681 6.8593 6.8630 7.1011 7.1090 8.3067 8.3125 8.8715 8.8766 9.2912 9.3046 9.5785 9.5991 9.6024 9.6325 9.9075 9.9110 10.2699 10.2708 10.3744 10.3993 10.4210 10.4742 10.4751 10.5075 10.5311 10.5332 10.5780 10.6277 10.6348 10.6509 10.6894 10.7005 10.7977 10.8111 10.8768 10.8984 10.9309 11.0051 11.0153 11.0501 11.1928 11.2009 11.3769 11.3841 11.3964 11.4379 11.8697 11.9007 12.0227 12.0305 12.0894 12.1201 13.5470 13.5517 13.7270 13.7328 14.1903 14.1962 14.2840 14.2858 14.9365 14.9514 15.0386 15.0528 15.0923 15.0974 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 0.9586 0.9290 0.1466 0.0176 0.0000 0.0000 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 0.4330-0.0000 ( 5703 PWs) bands (ev): -30.3132 -30.3132 -30.3092 -30.3092 -30.3053 -30.3053 -11.3252 -11.3252 -11.3091 -11.3091 -11.2907 -11.2907 -9.9488 -9.9488 -9.9229 -9.9229 -9.8941 -9.8941 -9.8340 -9.8340 -9.8207 -9.8207 -9.8046 -9.8046 -2.6160 -2.6160 -2.6096 -2.6096 -2.5879 -2.5879 -2.5641 -2.5641 -2.5551 -2.5551 -2.5506 -2.5506 -1.8112 -1.8112 -1.7749 -1.7749 -1.7683 -1.7683 -1.7497 -1.7497 -1.7419 -1.7419 -1.6834 -1.6834 -1.6748 -1.6748 -1.6392 -1.6392 -1.6230 -1.6230 3.9604 3.9604 5.5646 5.5646 5.9437 5.9437 8.3744 8.3744 8.5076 8.5076 9.4065 9.4065 9.8202 9.8202 9.9378 9.9378 10.1763 10.1763 10.2998 10.2998 10.3257 10.3257 10.3925 10.3925 10.4581 10.4581 10.5239 10.5239 10.5381 10.5381 10.5797 10.5797 10.6146 10.6146 10.6594 10.6594 10.7265 10.7265 10.9406 10.9406 11.1728 11.1728 11.7961 11.7961 11.9498 11.9498 12.4257 12.4257 13.1044 13.1044 13.1787 13.1787 13.1894 13.1894 13.3014 13.3014 13.7411 13.7411 14.1933 14.1933 15.1799 15.1799 15.3259 15.3259 15.5156 15.5156 15.6001 15.6001 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2826 ( 5706 PWs) bands (ev): -30.3110 -30.3110 -30.3070 -30.3070 -30.3032 -30.3032 -11.3323 -11.3322 -11.3164 -11.3162 -11.2990 -11.2988 -9.9476 -9.9459 -9.9238 -9.9234 -9.8992 -9.8982 -9.8594 -9.8590 -9.8420 -9.8413 -9.8213 -9.8209 -2.6118 -2.6098 -2.6073 -2.6039 -2.5859 -2.5858 -2.5630 -2.5618 -2.5563 -2.5557 -2.5496 -2.5466 -1.8102 -1.8091 -1.7721 -1.7705 -1.7675 -1.7657 -1.7466 -1.7446 -1.7346 -1.7338 -1.6857 -1.6838 -1.6749 -1.6745 -1.6385 -1.6377 -1.6221 -1.6218 4.1678 4.1680 5.7623 5.7625 6.1154 6.1158 8.5616 8.5655 8.6119 8.6121 9.4986 9.5047 9.8477 9.8556 9.9792 9.9964 10.1691 10.2339 10.2588 10.2605 10.2696 10.2941 10.3593 10.3880 10.4103 10.4488 10.4822 10.4988 10.5401 10.5412 10.5625 10.5947 10.6159 10.6267 10.6550 10.7094 10.7125 10.7444 10.8849 10.8905 11.1927 11.2144 11.6942 11.7214 11.9563 11.9620 12.2764 12.2921 12.3136 12.3539 13.0764 13.0869 13.1009 13.1102 13.5438 13.5491 13.5946 13.5965 13.9163 13.9286 14.7060 14.7196 15.0769 15.0779 15.3333 15.3375 15.7477 15.7579 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 0.9997 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5652 ( 5690 PWs) bands (ev): -30.3060 -30.3060 -30.3022 -30.3022 -30.2984 -30.2984 -11.3493 -11.3492 -11.3342 -11.3340 -11.3189 -11.3187 -9.9538 -9.9520 -9.9441 -9.9419 -9.9273 -9.9271 -9.9035 -9.8997 -9.8690 -9.8687 -9.8373 -9.8368 -2.6028 -2.6015 -2.5997 -2.5971 -2.5845 -2.5845 -2.5626 -2.5608 -2.5562 -2.5545 -2.5418 -2.5383 -1.8080 -1.8071 -1.7799 -1.7777 -1.7561 -1.7528 -1.7373 -1.7371 -1.7194 -1.7178 -1.6886 -1.6879 -1.6644 -1.6641 -1.6273 -1.6265 -1.6190 -1.6189 4.7467 4.7472 6.2925 6.2930 6.5627 6.5639 8.8260 8.8315 9.0318 9.0414 9.4314 9.4407 9.6680 9.6692 9.8792 9.8947 9.9105 9.9179 10.2501 10.2601 10.2902 10.3419 10.3890 10.3981 10.4283 10.4699 10.5019 10.5060 10.5279 10.5464 10.6309 10.6326 10.6464 10.6485 10.6819 10.7333 10.7552 10.7650 10.7883 10.8012 11.0471 11.0503 11.4610 11.4963 11.5928 11.5950 11.8208 11.8247 12.0677 12.1272 12.4764 12.4825 12.6455 12.6511 13.6174 13.6256 13.7445 13.7466 14.1748 14.1748 14.5383 14.5466 14.8088 14.8152 14.8949 14.9066 14.9446 14.9523 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 0.4586 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.8479 ( 5681 PWs) bands (ev): -30.3020 -30.3020 -30.2983 -30.2983 -30.2945 -30.2945 -11.3644 -11.3643 -11.3499 -11.3499 -11.3364 -11.3363 -9.9783 -9.9782 -9.9759 -9.9751 -9.9651 -9.9643 -9.9089 -9.9076 -9.8710 -9.8709 -9.8365 -9.8363 -2.5997 -2.5976 -2.5938 -2.5925 -2.5878 -2.5875 -2.5635 -2.5629 -2.5500 -2.5487 -2.5353 -2.5340 -1.8067 -1.8062 -1.7878 -1.7866 -1.7516 -1.7499 -1.7351 -1.7348 -1.7047 -1.7044 -1.6910 -1.6908 -1.6457 -1.6457 -1.6160 -1.6159 -1.6093 -1.6091 5.4663 5.4668 6.9116 6.9124 7.0393 7.0406 8.3047 8.3066 8.9919 9.0008 9.3395 9.3688 9.4369 9.4440 9.5337 9.5383 9.9284 9.9432 10.3384 10.3600 10.3769 10.3926 10.4202 10.4394 10.4704 10.4755 10.5405 10.5772 10.5822 10.6206 10.6464 10.6486 10.7100 10.7247 10.7920 10.8056 10.8578 10.8783 10.8874 10.9463 10.9595 10.9629 11.2171 11.2284 11.3004 11.3275 11.4889 11.4933 11.8648 11.8944 12.0649 12.0777 12.1989 12.2116 13.4726 13.4761 13.7758 13.7810 14.1187 14.1188 14.2649 14.2657 14.9512 14.9569 15.0456 15.0511 15.1061 15.1114 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 0.5109 0.2897 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 the Fermi energy is 12.0655 ev ! total energy = -973.04181651 Ry Harris-Foulkes estimate = -973.04181651 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -212.15278993 Ry hartree contribution = 198.47832612 Ry xc contribution = -317.80726884 Ry ewald contribution = -641.55958849 Ry smearing contrib. (-TS) = -0.00049538 Ry convergence has been achieved in 16 iterations Writing output data file YInNi.save init_run : 12.08s CPU 30.18s WALL ( 1 calls) electrons : 292.49s CPU 301.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.29s CPU 7.94s WALL ( 1 calls) potinit : 0.64s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 246.18s CPU 251.38s WALL ( 16 calls) sum_band : 34.84s CPU 35.77s WALL ( 16 calls) v_of_rho : 0.47s CPU 1.66s WALL ( 17 calls) v_h : 0.07s CPU 0.12s WALL ( 17 calls) v_xc : 0.39s CPU 0.83s WALL ( 17 calls) newd : 11.35s CPU 11.54s WALL ( 17 calls) mix_rho : 0.40s CPU 1.60s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.36s WALL ( 528 calls) cegterg : 238.47s CPU 243.28s WALL ( 256 calls) Called by sum_band: sum_band:bec : 5.44s CPU 5.53s WALL ( 256 calls) addusdens : 3.65s CPU 3.72s WALL ( 16 calls) Called by *egterg: h_psi : 103.57s CPU 104.94s WALL ( 898 calls) s_psi : 19.91s CPU 20.06s WALL ( 898 calls) g_psi : 0.13s CPU 0.15s WALL ( 626 calls) cdiaghg : 79.04s CPU 79.58s WALL ( 882 calls) cegterg:over : 17.74s CPU 17.65s WALL ( 626 calls) cegterg:upda : 4.24s CPU 4.36s WALL ( 626 calls) cegterg:last : 2.65s CPU 2.66s WALL ( 256 calls) Called by h_psi: h_psi:vloc : 68.99s CPU 69.72s WALL ( 898 calls) h_psi:vnl : 34.40s CPU 34.98s WALL ( 898 calls) add_vuspsi : 14.38s CPU 14.90s WALL ( 898 calls) General routines calbec : 28.31s CPU 28.29s WALL ( 1154 calls) fft : 1.21s CPU 2.75s WALL ( 511 calls) ffts : 0.10s CPU 0.17s WALL ( 132 calls) fftw : 79.70s CPU 81.20s WALL ( 360752 calls) interpolate : 0.23s CPU 0.30s WALL ( 132 calls) Parallel routines fft_scatter : 48.12s CPU 50.15s WALL ( 361395 calls) PWSCF : 5m17.50s CPU 6m22.70s WALL This run was terminated on: 3:15:15 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=