Program PWSCF v.5.1.1 starts on 18Nov2015 at 8:40:40 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 122 62 17 3722 1334 201 Max 123 63 18 3727 1359 204 Sum 5899 3001 847 178815 64533 9755 bravais-lattice index = 14 lattice parameter (alat) = 14.5953 a.u. unit-cell volume = 1312.7730 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 14.595299 celldm(2)= 1.000000 celldm(3)= 0.487551 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 0.487551 ) 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 2.051068 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Te 6.00 127.60000 Te( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 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 0.2930097), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5860193), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8790290), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2930097), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5860193), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8790290), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2930097), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5860193), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8790290), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2930097), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5860193), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8790290), 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: 178815 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 64533 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 344, 106) NL pseudopotentials 0.71 Mb ( 172, 270) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3727) G-vector shells 0.01 Mb ( 1778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 344, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.87 Mb ( 270, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 87.98394, renormalised to 88.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 81.3 secs per-process dynamical memory: 71.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 103.7 secs total energy = -719.95096546 Ry Harris-Foulkes estimate = -721.32015134 Ry estimated scf accuracy < 2.80966287 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 8.0 total cpu time spent up to now is 145.6 secs total energy = -717.74956018 Ry Harris-Foulkes estimate = -723.97757574 Ry estimated scf accuracy < 65.70148849 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 5.6 total cpu time spent up to now is 175.2 secs total energy = -721.11099917 Ry Harris-Foulkes estimate = -721.19275141 Ry estimated scf accuracy < 1.00402109 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.1 total cpu time spent up to now is 188.5 secs total energy = -721.06892490 Ry Harris-Foulkes estimate = -721.13051354 Ry estimated scf accuracy < 0.58364104 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 201.8 secs total energy = -721.05438393 Ry Harris-Foulkes estimate = -721.08432274 Ry estimated scf accuracy < 0.19122094 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 5.1 total cpu time spent up to now is 222.0 secs total energy = -721.07987108 Ry Harris-Foulkes estimate = -721.08083725 Ry estimated scf accuracy < 0.00659987 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 6.9 total cpu time spent up to now is 258.6 secs total energy = -721.08698646 Ry Harris-Foulkes estimate = -721.08839400 Ry estimated scf accuracy < 0.01112957 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 7.9 total cpu time spent up to now is 301.3 secs total energy = -721.08150863 Ry Harris-Foulkes estimate = -721.09340226 Ry estimated scf accuracy < 0.06482340 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 6.2 total cpu time spent up to now is 330.5 secs total energy = -721.08689427 Ry Harris-Foulkes estimate = -721.08760376 Ry estimated scf accuracy < 0.00665585 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 345.5 secs total energy = -721.08696715 Ry Harris-Foulkes estimate = -721.08746555 Ry estimated scf accuracy < 0.00310692 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 5.0 total cpu time spent up to now is 364.2 secs total energy = -721.08717438 Ry Harris-Foulkes estimate = -721.08721961 Ry estimated scf accuracy < 0.00131251 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.49E-06, avg # of iterations = 7.6 total cpu time spent up to now is 387.1 secs total energy = -721.08709092 Ry Harris-Foulkes estimate = -721.08724710 Ry estimated scf accuracy < 0.00089122 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.01E-06, avg # of iterations = 5.0 total cpu time spent up to now is 405.7 secs total energy = -721.08714084 Ry Harris-Foulkes estimate = -721.08716244 Ry estimated scf accuracy < 0.00006591 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 8.1 total cpu time spent up to now is 450.4 secs total energy = -721.08722443 Ry Harris-Foulkes estimate = -721.08723542 Ry estimated scf accuracy < 0.00012611 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 1.1 total cpu time spent up to now is 463.7 secs total energy = -721.08721044 Ry Harris-Foulkes estimate = -721.08722529 Ry estimated scf accuracy < 0.00008605 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 4.2 total cpu time spent up to now is 481.9 secs total energy = -721.08721590 Ry Harris-Foulkes estimate = -721.08721621 Ry estimated scf accuracy < 0.00001051 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 6.2 total cpu time spent up to now is 505.1 secs total energy = -721.08721662 Ry Harris-Foulkes estimate = -721.08721736 Ry estimated scf accuracy < 0.00000521 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 5.0 total cpu time spent up to now is 526.4 secs total energy = -721.08721738 Ry Harris-Foulkes estimate = -721.08721738 Ry estimated scf accuracy < 0.00000086 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-10, avg # of iterations = 6.8 total cpu time spent up to now is 552.7 secs total energy = -721.08721754 Ry Harris-Foulkes estimate = -721.08721760 Ry estimated scf accuracy < 0.00000027 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 6.1 total cpu time spent up to now is 575.3 secs total energy = -721.08721757 Ry Harris-Foulkes estimate = -721.08721758 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 6.9 total cpu time spent up to now is 609.3 secs total energy = -721.08721760 Ry Harris-Foulkes estimate = -721.08721760 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 622.8 secs total energy = -721.08721759 Ry Harris-Foulkes estimate = -721.08721760 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 5.9 total cpu time spent up to now is 648.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8069 PWs) bands (ev): -38.9534 -38.9534 -38.9499 -38.9499 -38.9499 -38.9499 -38.5955 -38.5955 -38.5783 -38.5783 -38.5783 -38.5783 -17.9451 -17.9451 -17.9369 -17.9369 -17.9330 -17.9330 -17.6326 -17.6326 -17.6043 -17.6043 -17.5443 -17.5443 -17.4569 -17.4569 -17.4451 -17.4451 -17.4399 -17.4399 -17.3894 -17.3894 -17.3890 -17.3890 -17.3671 -17.3671 -17.1212 -17.1212 -17.1166 -17.1166 -17.0326 -17.0326 -17.0095 -17.0095 -17.0091 -17.0091 -17.0023 -17.0023 -2.0266 -2.0266 -1.5183 -1.5183 5.1501 5.1501 5.4582 5.4582 6.1852 6.1852 6.1975 6.1975 6.5653 6.5653 8.0461 8.0461 8.3923 8.3923 8.5667 8.5667 8.6085 8.6085 8.7228 8.7228 8.7435 8.7435 8.8849 8.8849 9.0845 9.0845 9.1219 9.1219 9.7808 9.7808 10.8836 10.8836 10.9230 10.9230 11.5004 11.5004 11.5911 11.5911 11.5923 11.5923 11.6248 11.6248 11.7158 11.7160 11.7184 11.7184 12.0616 12.0618 12.0674 12.0674 12.2056 12.2057 12.2656 12.2658 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2930 ( 8062 PWs) bands (ev): -38.9524 -38.9524 -38.9492 -38.9492 -38.9492 -38.9492 -38.5952 -38.5952 -38.5777 -38.5777 -38.5777 -38.5777 -17.9463 -17.9463 -17.9372 -17.9372 -17.9370 -17.9370 -17.6303 -17.6303 -17.6152 -17.6109 -17.5478 -17.5478 -17.4674 -17.4674 -17.4492 -17.4489 -17.4489 -17.4300 -17.3925 -17.3912 -17.3912 -17.3772 -17.3706 -17.3706 -17.1236 -17.1236 -17.1109 -17.1109 -17.0408 -17.0349 -17.0147 -17.0147 -17.0140 -17.0102 -17.0102 -17.0086 -1.8913 -1.8913 -1.4373 -1.4373 5.2992 5.2992 5.6201 5.6235 6.2337 6.2337 6.3730 6.3730 6.6328 6.6365 7.6545 7.6545 7.7708 7.7708 8.3018 8.3018 8.5256 8.5441 8.5441 8.5666 8.6588 8.7067 8.7506 8.7506 9.2947 9.2947 9.3393 9.3484 10.0568 10.0568 10.7378 10.7378 10.7593 10.7622 11.1720 11.1897 11.1936 11.1936 11.3767 11.3767 11.6251 11.6251 11.6368 11.6424 11.7473 11.7473 12.0516 12.0516 12.0614 12.0651 12.0651 12.0686 12.2141 12.2141 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 0.9065 0.9065 0.6666 0.6171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5860 ( 8134 PWs) bands (ev): -38.9501 -38.9501 -38.9478 -38.9478 -38.9478 -38.9478 -38.5947 -38.5947 -38.5765 -38.5765 -38.5765 -38.5765 -17.9501 -17.9501 -17.9465 -17.9465 -17.9385 -17.9385 -17.6353 -17.6309 -17.6259 -17.6259 -17.5579 -17.5579 -17.4837 -17.4837 -17.4619 -17.4619 -17.4487 -17.4279 -17.3945 -17.3945 -17.3839 -17.3775 -17.3775 -17.3666 -17.1266 -17.1266 -17.1023 -17.1023 -17.0534 -17.0458 -17.0322 -17.0322 -17.0212 -17.0212 -17.0199 -17.0132 -1.5492 -1.5492 -1.2386 -1.2386 5.6314 5.6314 5.8565 5.8565 6.0161 6.0218 6.5268 6.5268 6.6709 6.6709 6.8181 6.8237 7.0751 7.0751 8.3988 8.3988 8.4815 8.5209 8.5500 8.5500 8.6391 8.6845 8.7504 8.7504 9.8615 9.8615 9.8944 9.9123 9.9453 9.9453 10.4926 10.5008 10.5020 10.5020 10.6173 10.6338 10.6338 10.6347 10.9138 10.9138 11.3085 11.3085 11.3186 11.3221 11.8779 11.8779 11.9138 11.9138 12.0540 12.0540 12.0605 12.0605 12.0735 12.0743 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8790 ( 8080 PWs) bands (ev): -38.9482 -38.9482 -38.9466 -38.9466 -38.9466 -38.9466 -38.5942 -38.5942 -38.5755 -38.5755 -38.5755 -38.5755 -17.9545 -17.9545 -17.9538 -17.9538 -17.9398 -17.9398 -17.6499 -17.6482 -17.6232 -17.6232 -17.5683 -17.5683 -17.4891 -17.4891 -17.4760 -17.4760 -17.4407 -17.4323 -17.3955 -17.3955 -17.3826 -17.3826 -17.3708 -17.3636 -17.1285 -17.1285 -17.0979 -17.0979 -17.0606 -17.0570 -17.0462 -17.0462 -17.0283 -17.0283 -17.0225 -17.0195 -1.2203 -1.2203 -1.0582 -1.0582 4.9264 4.9264 5.6531 5.6531 6.1691 6.1691 6.3407 6.3437 6.7131 6.7131 7.0794 7.0822 7.7310 7.7310 8.4150 8.4150 8.4602 8.4800 8.5996 8.6213 8.6850 8.6850 8.7817 8.7817 9.3310 9.3310 9.9879 9.9903 10.0234 10.0234 10.3506 10.3506 10.3510 10.3510 10.5544 10.5544 10.7404 10.7404 10.7597 10.7689 11.1608 11.1608 11.1672 11.1704 11.5982 11.5982 11.6218 11.6244 11.7143 11.7143 11.7974 11.7974 12.7701 12.7701 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 0.8890 0.8890 0.6601 0.4954 0.0000 0.0000 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 ( 8077 PWs) bands (ev): -38.9528 -38.9528 -38.9502 -38.9502 -38.9501 -38.9501 -38.5960 -38.5960 -38.5782 -38.5782 -38.5779 -38.5779 -17.9456 -17.9450 -17.9382 -17.9371 -17.9322 -17.9317 -17.6299 -17.6291 -17.6099 -17.6086 -17.5402 -17.5395 -17.4565 -17.4560 -17.4497 -17.4480 -17.4384 -17.4375 -17.3957 -17.3948 -17.3830 -17.3821 -17.3711 -17.3708 -17.1258 -17.1235 -17.1073 -17.1048 -17.0322 -17.0314 -17.0143 -17.0127 -17.0095 -17.0088 -17.0052 -17.0048 -1.9611 -1.9611 -1.5846 -1.5846 5.0606 5.0991 5.2069 5.2668 5.9036 5.9365 6.5291 6.5372 6.9932 7.0181 8.0871 8.0876 8.4399 8.4402 8.5226 8.5242 8.6024 8.6181 8.6686 8.6805 8.7143 8.7179 8.8776 8.9000 8.9543 8.9866 9.2520 9.2604 9.9368 9.9427 10.4392 10.4595 10.5513 10.5792 11.4258 11.4260 11.6107 11.6130 11.6593 11.6602 11.8024 11.8131 11.8762 11.8797 11.8830 11.8903 12.0847 12.0957 12.1013 12.1092 12.2455 12.2531 12.2581 12.2624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2930 ( 8074 PWs) bands (ev): -38.9518 -38.9518 -38.9496 -38.9496 -38.9494 -38.9494 -38.5956 -38.5956 -38.5776 -38.5776 -38.5775 -38.5774 -17.9463 -17.9459 -17.9398 -17.9389 -17.9353 -17.9348 -17.6318 -17.6256 -17.6139 -17.6129 -17.5490 -17.5480 -17.4663 -17.4654 -17.4518 -17.4500 -17.4487 -17.4318 -17.3999 -17.3897 -17.3841 -17.3787 -17.3722 -17.3698 -17.1256 -17.1246 -17.1062 -17.1039 -17.0374 -17.0364 -17.0194 -17.0160 -17.0138 -17.0135 -17.0099 -17.0097 -1.8323 -1.8322 -1.4961 -1.4960 5.2279 5.2474 5.3803 5.4135 6.0380 6.0596 6.5641 6.5923 7.0743 7.0961 7.6877 7.6901 7.7738 7.7814 8.2748 8.2818 8.5031 8.5345 8.5486 8.5806 8.6476 8.6887 8.7420 8.7456 9.1795 9.1931 9.4340 9.4513 10.1631 10.1750 10.4707 10.4779 10.6321 10.6390 11.0851 11.0861 11.2740 11.2877 11.3769 11.3870 11.5078 11.5189 11.5890 11.5955 11.8023 11.8172 12.0736 12.0867 12.1334 12.1485 12.3321 12.3442 12.4081 12.4124 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5860 ( 8075 PWs) bands (ev): -38.9497 -38.9497 -38.9480 -38.9480 -38.9479 -38.9479 -38.5948 -38.5948 -38.5764 -38.5764 -38.5764 -38.5764 -17.9497 -17.9490 -17.9458 -17.9453 -17.9402 -17.9395 -17.6374 -17.6278 -17.6220 -17.6195 -17.5669 -17.5656 -17.4810 -17.4791 -17.4612 -17.4590 -17.4539 -17.4322 -17.3994 -17.3911 -17.3851 -17.3758 -17.3698 -17.3665 -17.1279 -17.1262 -17.1044 -17.1021 -17.0499 -17.0495 -17.0321 -17.0303 -17.0229 -17.0223 -17.0162 -17.0142 -1.5077 -1.5075 -1.2782 -1.2780 5.5542 5.6142 5.7042 5.7732 5.9952 6.0654 6.4446 6.4634 6.5619 6.6610 6.8096 6.9199 7.3992 7.4040 8.3820 8.3997 8.4727 8.5231 8.5368 8.5624 8.6501 8.7044 8.7774 8.7782 9.7052 9.7162 9.8494 9.8555 10.0677 10.0700 10.3293 10.3386 10.4492 10.4567 10.7602 10.7792 10.8230 10.8350 10.9318 10.9419 11.1001 11.1068 11.2345 11.2442 11.7655 11.7887 11.8888 11.9040 12.1420 12.1431 12.2328 12.2402 12.4892 12.4962 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 0.6512 0.3163 0.0181 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8790 ( 8079 PWs) bands (ev): -38.9480 -38.9480 -38.9468 -38.9468 -38.9467 -38.9467 -38.5942 -38.5942 -38.5755 -38.5755 -38.5755 -38.5755 -17.9542 -17.9532 -17.9527 -17.9519 -17.9423 -17.9420 -17.6455 -17.6418 -17.6245 -17.6206 -17.5807 -17.5785 -17.4856 -17.4826 -17.4740 -17.4705 -17.4475 -17.4380 -17.3963 -17.3941 -17.3835 -17.3799 -17.3644 -17.3636 -17.1299 -17.1286 -17.1031 -17.1019 -17.0616 -17.0610 -17.0420 -17.0407 -17.0303 -17.0296 -17.0182 -17.0173 -1.1979 -1.1978 -1.0791 -1.0790 5.0130 5.0144 5.5483 5.5780 6.0810 6.1450 6.2632 6.2999 6.7084 6.7342 7.0200 7.0403 7.7680 7.7696 8.4139 8.4247 8.4672 8.4922 8.6442 8.6737 8.7498 8.7581 8.7904 8.7959 9.4297 9.4327 9.8597 9.8695 9.9231 9.9350 10.3911 10.3997 10.5118 10.5149 10.5439 10.5520 10.6307 10.6414 10.7181 10.7320 10.8846 10.8906 11.0341 11.0390 11.6942 11.7118 11.7705 11.7881 12.0206 12.0229 12.2821 12.2842 12.7762 12.7849 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 0.9999 0.9763 0.9367 0.0002 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 k = 0.0000-0.5774 0.0000 ( 8024 PWs) bands (ev): -38.9516 -38.9516 -38.9513 -38.9513 -38.9502 -38.9502 -38.5964 -38.5964 -38.5780 -38.5780 -38.5776 -38.5776 -17.9462 -17.9462 -17.9364 -17.9364 -17.9320 -17.9320 -17.6285 -17.6285 -17.6105 -17.6105 -17.5371 -17.5371 -17.4546 -17.4546 -17.4518 -17.4518 -17.4373 -17.4373 -17.3975 -17.3975 -17.3783 -17.3783 -17.3758 -17.3758 -17.1248 -17.1248 -17.0975 -17.0975 -17.0345 -17.0345 -17.0149 -17.0149 -17.0094 -17.0094 -17.0076 -17.0076 -1.8547 -1.8547 -1.6916 -1.6916 4.9427 4.9427 5.0516 5.0516 6.1838 6.1838 6.6740 6.6740 7.0032 7.0032 8.1302 8.1302 8.4777 8.4777 8.5247 8.5247 8.5960 8.5960 8.6737 8.6737 8.7359 8.7359 8.8322 8.8322 9.1324 9.1324 9.3208 9.3208 10.1130 10.1130 10.1704 10.1704 10.2661 10.2661 11.3669 11.3669 11.6208 11.6208 11.7178 11.7178 11.8651 11.8652 11.9018 11.9018 11.9183 11.9183 12.0293 12.0293 12.1271 12.1271 12.2451 12.2451 12.2567 12.2568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2930 ( 8060 PWs) bands (ev): -38.9508 -38.9508 -38.9504 -38.9504 -38.9495 -38.9495 -38.5960 -38.5960 -38.5775 -38.5775 -38.5772 -38.5772 -17.9467 -17.9464 -17.9394 -17.9381 -17.9355 -17.9345 -17.6343 -17.6212 -17.6155 -17.6088 -17.5511 -17.5489 -17.4652 -17.4614 -17.4547 -17.4506 -17.4499 -17.4336 -17.4027 -17.3902 -17.3836 -17.3753 -17.3751 -17.3682 -17.1260 -17.1251 -17.1014 -17.0977 -17.0408 -17.0341 -17.0197 -17.0186 -17.0167 -17.0133 -17.0114 -17.0106 -1.7368 -1.7365 -1.5914 -1.5910 5.1242 5.1275 5.1849 5.2154 6.2613 6.2683 6.6750 6.7428 7.1188 7.1277 7.7261 7.7560 7.7572 7.8024 8.2213 8.2432 8.5204 8.5459 8.5735 8.5791 8.6613 8.6667 8.7295 8.7406 9.3270 9.3632 9.4733 9.4885 10.1535 10.1564 10.2331 10.2430 10.5538 10.5626 11.0201 11.0222 11.3354 11.3431 11.3761 11.3914 11.4389 11.4459 11.6139 11.6207 11.9117 11.9265 12.0173 12.0247 12.2736 12.2750 12.3715 12.3763 12.4571 12.4640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5860 ( 8078 PWs) bands (ev): -38.9490 -38.9490 -38.9486 -38.9486 -38.9480 -38.9480 -38.5950 -38.5950 -38.5764 -38.5764 -38.5763 -38.5763 -17.9496 -17.9473 -17.9447 -17.9437 -17.9429 -17.9414 -17.6390 -17.6213 -17.6195 -17.6119 -17.5773 -17.5760 -17.4786 -17.4671 -17.4664 -17.4603 -17.4522 -17.4400 -17.4024 -17.3898 -17.3825 -17.3783 -17.3687 -17.3604 -17.1293 -17.1259 -17.1061 -17.1018 -17.0541 -17.0459 -17.0300 -17.0269 -17.0260 -17.0237 -17.0159 -17.0142 -1.4413 -1.4407 -1.3429 -1.3422 5.4549 5.5348 5.5976 5.6328 6.0823 6.0911 6.3863 6.4640 6.6453 6.7168 6.8874 7.0323 7.4567 7.4582 8.3666 8.4045 8.4847 8.5191 8.5481 8.5750 8.6661 8.7184 8.8024 8.8032 9.7173 9.7422 9.7711 9.7820 9.9861 9.9864 10.2463 10.2589 10.6013 10.6086 10.7890 10.7944 10.8680 10.8890 10.9273 10.9321 11.0120 11.0171 11.2381 11.2520 11.7670 11.7840 11.9334 11.9343 12.2573 12.2647 12.4197 12.4245 12.6025 12.6049 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 0.1833 0.1314 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8790 ( 8120 PWs) bands (ev): -38.9476 -38.9476 -38.9472 -38.9472 -38.9467 -38.9467 -38.5942 -38.5942 -38.5755 -38.5755 -38.5755 -38.5755 -17.9538 -17.9521 -17.9488 -17.9482 -17.9473 -17.9462 -17.6402 -17.6326 -17.6208 -17.6178 -17.5961 -17.5958 -17.4811 -17.4732 -17.4662 -17.4622 -17.4589 -17.4499 -17.3965 -17.3912 -17.3839 -17.3828 -17.3618 -17.3586 -17.1306 -17.1281 -17.1087 -17.1070 -17.0641 -17.0607 -17.0373 -17.0346 -17.0334 -17.0334 -17.0152 -17.0145 -1.1624 -1.1620 -1.1131 -1.1127 5.1540 5.1724 5.3676 5.4338 5.9930 6.0959 6.2164 6.2322 6.7392 6.7620 7.0209 7.0532 7.7593 7.7622 8.4214 8.4388 8.4823 8.5022 8.6944 8.7256 8.7633 8.7832 8.8342 8.8364 9.4384 9.4416 9.7659 9.7687 10.0672 10.0763 10.1868 10.1945 10.3683 10.3842 10.6433 10.6466 10.6953 10.6996 10.7556 10.7567 10.8450 10.8471 10.9105 10.9214 11.8039 11.8106 12.0767 12.0807 12.2394 12.2421 12.5824 12.5841 12.6555 12.6608 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 0.9999 0.9999 0.9955 0.9938 0.7230 0.7073 0.0037 0.0031 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 ( 8057 PWs) bands (ev): -38.9518 -38.9518 -38.9507 -38.9507 -38.9505 -38.9505 -38.5964 -38.5964 -38.5779 -38.5779 -38.5777 -38.5777 -17.9464 -17.9464 -17.9358 -17.9358 -17.9324 -17.9324 -17.6298 -17.6298 -17.6088 -17.6088 -17.5378 -17.5378 -17.4545 -17.4545 -17.4515 -17.4515 -17.4376 -17.4376 -17.3975 -17.3975 -17.3798 -17.3798 -17.3744 -17.3744 -17.1241 -17.1241 -17.0983 -17.0983 -17.0349 -17.0349 -17.0143 -17.0143 -17.0094 -17.0094 -17.0077 -17.0077 -1.8563 -1.8563 -1.6897 -1.6897 4.7393 4.7393 5.4444 5.4444 5.9098 5.9098 6.7497 6.7497 6.9940 6.9940 8.1313 8.1313 8.4852 8.4852 8.5269 8.5269 8.6021 8.6021 8.6567 8.6567 8.7295 8.7295 8.8301 8.8301 9.1161 9.1161 9.4286 9.4286 9.9594 9.9594 10.2607 10.2607 10.2998 10.2998 11.4253 11.4253 11.6530 11.6530 11.6672 11.6672 11.7957 11.7957 11.8377 11.8377 11.8700 11.8700 11.9106 11.9106 12.0593 12.0593 12.1346 12.1346 12.3562 12.3562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2930 ( 8054 PWs) bands (ev): -38.9510 -38.9510 -38.9500 -38.9500 -38.9498 -38.9498 -38.5960 -38.5960 -38.5775 -38.5775 -38.5773 -38.5773 -17.9468 -17.9467 -17.9385 -17.9380 -17.9356 -17.9350 -17.6349 -17.6220 -17.6133 -17.6094 -17.5507 -17.5493 -17.4636 -17.4633 -17.4543 -17.4505 -17.4502 -17.4336 -17.4015 -17.3951 -17.3801 -17.3764 -17.3719 -17.3704 -17.1254 -17.1251 -17.1010 -17.0988 -17.0409 -17.0348 -17.0193 -17.0181 -17.0150 -17.0130 -17.0121 -17.0117 -1.7383 -1.7381 -1.5896 -1.5894 4.9230 4.9261 5.5515 5.5816 6.0254 6.0291 6.7768 6.7876 7.1029 7.1049 7.7195 7.7549 7.7811 7.7924 8.2306 8.2426 8.5180 8.5503 8.5698 8.5829 8.6584 8.6836 8.7294 8.7305 9.3060 9.3212 9.5734 9.5812 10.0005 10.0052 10.3870 10.3886 10.5202 10.5338 11.0167 11.0170 11.3417 11.3575 11.3630 11.3645 11.4205 11.4219 11.5492 11.5552 11.9540 11.9597 12.1208 12.1225 12.2143 12.2208 12.3152 12.3156 12.4785 12.4991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5860 ( 8075 PWs) bands (ev): -38.9491 -38.9491 -38.9484 -38.9484 -38.9481 -38.9481 -38.5950 -38.5950 -38.5764 -38.5764 -38.5763 -38.5763 -17.9485 -17.9485 -17.9446 -17.9443 -17.9424 -17.9413 -17.6376 -17.6223 -17.6182 -17.6147 -17.5772 -17.5751 -17.4745 -17.4745 -17.4631 -17.4578 -17.4552 -17.4393 -17.3998 -17.3928 -17.3849 -17.3783 -17.3646 -17.3620 -17.1286 -17.1269 -17.1050 -17.1028 -17.0539 -17.0459 -17.0302 -17.0272 -17.0249 -17.0230 -17.0167 -17.0144 -1.4424 -1.4421 -1.3413 -1.3409 5.3745 5.3909 5.7138 5.8421 6.0482 6.0872 6.4105 6.5344 6.5410 6.6167 6.9717 7.0223 7.4322 7.4326 8.3761 8.3990 8.4852 8.5363 8.5432 8.5645 8.6672 8.7203 8.8032 8.8035 9.6970 9.7079 9.8261 9.8297 9.8931 9.8932 10.4543 10.4605 10.5251 10.5252 10.7184 10.7192 10.9247 10.9271 10.9354 10.9628 11.0623 11.0623 11.1006 11.1080 11.8313 11.8509 11.9986 12.0046 12.2212 12.2269 12.2985 12.3013 12.6502 12.6616 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 0.9758 0.9743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8790 ( 8099 PWs) bands (ev): -38.9477 -38.9477 -38.9471 -38.9471 -38.9467 -38.9467 -38.5942 -38.5942 -38.5755 -38.5755 -38.5755 -38.5755 -17.9524 -17.9514 -17.9510 -17.9498 -17.9463 -17.9455 -17.6378 -17.6321 -17.6218 -17.6209 -17.5963 -17.5947 -17.4763 -17.4748 -17.4680 -17.4648 -17.4585 -17.4480 -17.3938 -17.3918 -17.3871 -17.3827 -17.3604 -17.3591 -17.1300 -17.1286 -17.1081 -17.1075 -17.0641 -17.0607 -17.0378 -17.0360 -17.0327 -17.0318 -17.0154 -17.0144 -1.1635 -1.1633 -1.1118 -1.1116 5.1561 5.1622 5.3924 5.4201 5.9630 5.9716 6.3211 6.3673 6.6990 6.7195 7.0338 7.0508 7.7529 7.7533 8.4286 8.4389 8.4834 8.5051 8.6958 8.7234 8.7587 8.7748 8.8298 8.8314 9.3910 9.3936 9.8848 9.8856 9.9227 9.9243 10.2328 10.2427 10.5809 10.5827 10.5897 10.5962 10.6676 10.6718 10.7228 10.7266 10.8403 10.8406 10.8615 10.8660 11.8702 11.8777 11.9542 11.9572 12.2794 12.2813 12.5508 12.5510 12.8114 12.8146 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 0.9994 0.9992 0.9669 0.9565 0.0051 0.0051 0.0011 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7687 ev ! total energy = -721.08721759 Ry Harris-Foulkes estimate = -721.08721760 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.08287688 Ry hartree contribution = 171.81400501 Ry xc contribution = -154.24373160 Ry ewald contribution = -467.57416853 Ry smearing contrib. (-TS) = -0.00044559 Ry convergence has been achieved in 23 iterations Writing output data file Sc6NiTe2.save init_run : 9.77s CPU 32.95s WALL ( 1 calls) electrons : 557.28s CPU 567.67s WALL ( 1 calls) Called by init_run: wfcinit : 6.22s CPU 10.19s WALL ( 1 calls) potinit : 0.40s CPU 3.07s WALL ( 1 calls) Called by electrons: c_bands : 485.46s CPU 492.52s WALL ( 23 calls) sum_band : 51.95s CPU 53.04s WALL ( 23 calls) v_of_rho : 0.47s CPU 1.75s WALL ( 24 calls) v_h : 0.02s CPU 0.05s WALL ( 24 calls) v_xc : 0.45s CPU 1.02s WALL ( 24 calls) newd : 18.98s CPU 19.51s WALL ( 24 calls) mix_rho : 0.86s CPU 1.92s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.65s WALL ( 752 calls) cegterg : 473.04s CPU 479.79s WALL ( 368 calls) Called by sum_band: sum_band:bec : 5.26s CPU 5.44s WALL ( 368 calls) addusdens : 7.39s CPU 7.42s WALL ( 23 calls) Called by *egterg: h_psi : 179.87s CPU 183.31s WALL ( 2237 calls) s_psi : 26.41s CPU 26.61s WALL ( 2237 calls) g_psi : 0.32s CPU 0.33s WALL ( 1853 calls) cdiaghg : 196.83s CPU 199.29s WALL ( 2221 calls) cegterg:over : 31.33s CPU 30.96s WALL ( 1853 calls) cegterg:upda : 11.57s CPU 11.79s WALL ( 1853 calls) cegterg:last : 5.55s CPU 5.59s WALL ( 394 calls) Called by h_psi: h_psi:vloc : 129.35s CPU 130.78s WALL ( 2237 calls) h_psi:vnl : 50.16s CPU 52.02s WALL ( 2237 calls) add_vuspsi : 21.24s CPU 22.29s WALL ( 2237 calls) General routines calbec : 39.38s CPU 39.46s WALL ( 2605 calls) fft : 1.46s CPU 3.33s WALL ( 728 calls) ffts : 0.16s CPU 0.33s WALL ( 188 calls) fftw : 145.46s CPU 145.89s WALL ( 502464 calls) interpolate : 0.36s CPU 0.53s WALL ( 188 calls) Parallel routines fft_scatter : 91.56s CPU 89.75s WALL ( 503380 calls) PWSCF : 9m36.53s CPU 11m 3.07s WALL This run was terminated on: 8:51:40 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=