Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 4 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 37 10 2108 2087 314 Max 39 38 11 2116 2108 323 Sum 1369 1361 385 76011 75555 11501 bravais-lattice index = 14 lattice parameter (alat) = 7.3319 a.u. unit-cell volume = 782.0665 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 7.331948 celldm(2)= 1.000000 celldm(3)= 1.984201 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.984201 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.503981 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1679938), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1679938), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1679938), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1679938), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1679938), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1679938), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1679938), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1679938), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1679938), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1679938), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1679938), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1679938), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1679938), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1679938), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1679938), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1679938), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1679938), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1679938), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1679938), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1679938), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1679938), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 76011 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 75555 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 544, 76) NL pseudopotentials 0.80 Mb ( 272, 192) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2116) G-vector shells 0.01 Mb ( 1048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 544, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.76090, renormalised to 64.00000 Starting wfc are 64 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 21.7 secs total energy = -451.64462067 Ry Harris-Foulkes estimate = -454.58394119 Ry estimated scf accuracy < 3.77245878 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 6.0 total cpu time spent up to now is 37.6 secs total energy = -446.37434720 Ry Harris-Foulkes estimate = -459.42843011 Ry estimated scf accuracy < 60.24208713 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 4.3 total cpu time spent up to now is 50.0 secs total energy = -452.16735502 Ry Harris-Foulkes estimate = -455.14928395 Ry estimated scf accuracy < 12.62849875 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 4.1 total cpu time spent up to now is 60.3 secs total energy = -453.82098674 Ry Harris-Foulkes estimate = -453.93257608 Ry estimated scf accuracy < 0.50191185 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 71.5 secs total energy = -453.83604593 Ry Harris-Foulkes estimate = -453.86593985 Ry estimated scf accuracy < 0.24022335 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 2.3 total cpu time spent up to now is 79.1 secs total energy = -453.79618926 Ry Harris-Foulkes estimate = -453.84100623 Ry estimated scf accuracy < 0.14127423 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 90.2 secs total energy = -453.82286439 Ry Harris-Foulkes estimate = -453.82666027 Ry estimated scf accuracy < 0.01973657 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 2.4 total cpu time spent up to now is 97.9 secs total energy = -453.82146897 Ry Harris-Foulkes estimate = -453.82377484 Ry estimated scf accuracy < 0.00765386 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.4 total cpu time spent up to now is 107.0 secs total energy = -453.82250363 Ry Harris-Foulkes estimate = -453.82260924 Ry estimated scf accuracy < 0.00030447 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 4.8 total cpu time spent up to now is 118.3 secs total energy = -453.82259059 Ry Harris-Foulkes estimate = -453.82260558 Ry estimated scf accuracy < 0.00006033 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-08, avg # of iterations = 3.2 total cpu time spent up to now is 127.2 secs total energy = -453.82259644 Ry Harris-Foulkes estimate = -453.82260026 Ry estimated scf accuracy < 0.00000954 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.6 total cpu time spent up to now is 136.8 secs total energy = -453.82259841 Ry Harris-Foulkes estimate = -453.82259909 Ry estimated scf accuracy < 0.00000186 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 2.7 total cpu time spent up to now is 145.5 secs total energy = -453.82259868 Ry Harris-Foulkes estimate = -453.82259869 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 4.9 total cpu time spent up to now is 158.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9437 PWs) bands (ev): -45.7827 -45.7827 -45.7293 -45.7293 -23.3959 -23.3959 -23.3376 -23.3376 -22.5983 -22.5983 -22.4519 -22.4519 -21.9773 -21.9773 -21.9296 -21.9296 -21.8097 -21.8097 -21.7913 -21.7913 -6.3630 -6.3630 -6.1137 -6.1137 -5.3548 -5.3548 -5.0428 -5.0428 -5.0404 -5.0404 -4.8663 -4.8663 -3.7521 -3.7521 -2.4951 -2.4951 -1.3798 -1.3798 -1.3646 -1.3646 6.2727 6.2727 6.5416 6.5416 6.5679 6.5679 7.7686 7.7686 8.6352 8.6352 8.8278 8.8278 8.8551 8.8551 8.9949 8.9949 9.6646 9.6646 9.7238 9.7238 10.2869 10.2869 10.3205 10.3205 11.1121 11.1121 12.8407 12.8407 13.3679 13.3679 14.0451 14.0451 14.1558 14.1558 14.1879 14.1879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1680 ( 9490 PWs) bands (ev): -45.7827 -45.7827 -45.7293 -45.7293 -23.4001 -23.4001 -23.3334 -23.3334 -22.5983 -22.5983 -22.4518 -22.4518 -21.9773 -21.9773 -21.9297 -21.9297 -21.8096 -21.8096 -21.7913 -21.7913 -6.3428 -6.3428 -6.1465 -6.1465 -5.3211 -5.3211 -5.1249 -5.1249 -5.0415 -5.0415 -4.8652 -4.8652 -3.6545 -3.6545 -2.4951 -2.4951 -1.4502 -1.4502 -1.3111 -1.3111 6.2044 6.2044 6.5474 6.5474 6.5739 6.5739 7.7591 7.7591 8.6884 8.6884 8.7985 8.7985 8.8738 8.8738 8.9036 8.9036 9.6455 9.6455 9.6922 9.6922 10.2069 10.2069 10.2473 10.2473 11.1145 11.1145 13.0949 13.0949 13.3579 13.3579 14.1448 14.1448 14.1763 14.1763 14.3286 14.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9471 PWs) bands (ev): -45.7788 -45.7788 -45.7326 -45.7326 -23.3869 -23.3869 -23.3366 -23.3366 -22.5933 -22.5933 -22.4673 -22.4673 -21.9734 -21.9734 -21.9290 -21.9290 -21.8142 -21.8142 -21.8007 -21.8007 -6.3678 -6.3678 -6.1685 -6.1685 -5.3640 -5.3640 -5.1651 -5.1651 -5.0177 -5.0177 -4.9228 -4.9228 -3.5685 -3.5685 -2.4756 -2.4756 -1.2367 -1.2367 -1.2270 -1.2270 6.2120 6.2120 6.5916 6.5916 6.7487 6.7487 7.4075 7.4075 8.4469 8.4469 8.5680 8.5680 8.9555 8.9555 9.1143 9.1143 9.2752 9.2752 9.4827 9.4827 9.6920 9.6920 9.7803 9.7803 11.9479 11.9479 13.3287 13.3287 13.3353 13.3353 13.5846 13.5846 14.0058 14.0058 14.1721 14.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1680 ( 9453 PWs) bands (ev): -45.7788 -45.7788 -45.7326 -45.7326 -23.3908 -23.3908 -23.3327 -23.3327 -22.5933 -22.5933 -22.4672 -22.4672 -21.9734 -21.9734 -21.9290 -21.9290 -21.8140 -21.8140 -21.8007 -21.8007 -6.3575 -6.3575 -6.1949 -6.1949 -5.3396 -5.3396 -5.2097 -5.2097 -5.0194 -5.0194 -4.9168 -4.9168 -3.5129 -3.5129 -2.4755 -2.4755 -1.2854 -1.2854 -1.1803 -1.1803 6.2110 6.2110 6.5977 6.5977 6.6725 6.6725 7.4196 7.4196 8.4853 8.4853 8.6498 8.6498 8.7313 8.7313 9.1265 9.1265 9.2609 9.2609 9.4464 9.4464 9.6451 9.6451 9.7368 9.7368 11.9453 11.9453 13.1348 13.1348 13.3750 13.3750 13.8220 13.8220 14.2939 14.2939 14.3200 14.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9447 PWs) bands (ev): -45.7684 -45.7684 -45.7417 -45.7417 -23.3660 -23.3660 -23.3372 -23.3372 -22.5768 -22.5768 -22.5050 -22.5050 -21.9611 -21.9611 -21.9311 -21.9311 -21.8248 -21.8248 -21.8186 -21.8186 -6.3944 -6.3944 -6.2985 -6.2985 -5.4059 -5.4059 -5.2985 -5.2985 -5.0398 -5.0398 -4.9431 -4.9431 -3.1643 -3.1643 -2.5128 -2.5128 -0.9645 -0.9645 -0.9619 -0.9619 6.4710 6.4710 6.7455 6.7455 6.8771 6.8771 6.9482 6.9482 7.7047 7.7047 8.2309 8.2309 8.6492 8.6492 8.8705 8.8705 8.9575 8.9575 9.0923 9.0923 9.1296 9.1296 9.2528 9.2528 12.8725 12.8725 12.9095 12.9095 13.3305 13.3305 13.3410 13.3410 13.8238 13.8238 14.4405 14.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1680 ( 9463 PWs) bands (ev): -45.7684 -45.7684 -45.7417 -45.7417 -23.3686 -23.3686 -23.3348 -23.3348 -22.5768 -22.5768 -22.5048 -22.5048 -21.9610 -21.9610 -21.9310 -21.9310 -21.8247 -21.8247 -21.8186 -21.8186 -6.3994 -6.3994 -6.3141 -6.3141 -5.3966 -5.3966 -5.3152 -5.3152 -5.0185 -5.0185 -4.9410 -4.9410 -3.1539 -3.1539 -2.5133 -2.5133 -0.9751 -0.9751 -0.9297 -0.9297 6.5130 6.5130 6.7518 6.7518 6.7686 6.7686 6.9681 6.9681 7.7297 7.7297 8.3369 8.3369 8.5611 8.5611 8.7065 8.7065 8.8561 8.8561 9.0493 9.0493 9.1016 9.1016 9.2235 9.2235 12.6935 12.6935 12.8979 12.8979 13.4224 13.4224 13.7076 13.7076 14.3617 14.3617 14.6157 14.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9472 PWs) bands (ev): -45.7547 -45.7547 -45.7547 -45.7547 -23.3465 -23.3465 -23.3465 -23.3465 -22.5463 -22.5463 -22.5463 -22.5463 -21.9433 -21.9433 -21.9433 -21.9433 -21.8289 -21.8289 -21.8289 -21.8289 -6.3944 -6.3944 -6.3944 -6.3944 -5.3908 -5.3908 -5.3908 -5.3908 -4.9861 -4.9861 -4.9861 -4.9861 -2.7519 -2.7519 -2.7519 -2.7519 -0.8326 -0.8326 -0.8326 -0.8326 6.8042 6.8042 6.8042 6.8042 7.1011 7.1011 7.1011 7.1011 7.2565 7.2565 7.2565 7.2565 8.6351 8.6351 8.6351 8.6351 8.9160 8.9160 8.9160 8.9160 8.9608 8.9608 8.9608 8.9608 13.2023 13.2023 13.2023 13.2023 13.2965 13.2965 13.2965 13.2965 13.6467 13.6467 13.6467 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1680 ( 9462 PWs) bands (ev): -45.7547 -45.7547 -45.7547 -45.7547 -23.3467 -23.3467 -23.3467 -23.3467 -22.5461 -22.5461 -22.5461 -22.5461 -21.9432 -21.9432 -21.9432 -21.9432 -21.8289 -21.8289 -21.8289 -21.8289 -6.4051 -6.4051 -6.4051 -6.4051 -5.3914 -5.3914 -5.3914 -5.3914 -4.9741 -4.9741 -4.9741 -4.9741 -2.7533 -2.7533 -2.7533 -2.7533 -0.8171 -0.8171 -0.8171 -0.8171 6.7625 6.7625 6.7625 6.7625 7.1173 7.1173 7.1173 7.1173 7.3276 7.3276 7.3276 7.3276 8.5578 8.5578 8.5578 8.5578 8.8065 8.8065 8.8065 8.8065 8.8828 8.8828 8.8828 8.8828 13.2256 13.2256 13.2256 13.2256 13.3601 13.3601 13.3601 13.3601 14.2054 14.2054 14.2054 14.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 9447 PWs) bands (ev): -45.7754 -45.7754 -45.7353 -45.7353 -23.3784 -23.3784 -23.3348 -23.3348 -22.5904 -22.5904 -22.4813 -22.4813 -21.9804 -21.9804 -21.9164 -21.9164 -21.8339 -21.8339 -21.7953 -21.7953 -6.3685 -6.3685 -6.2062 -6.2062 -5.3497 -5.3497 -5.2343 -5.2343 -5.0491 -5.0491 -4.9635 -4.9635 -3.4100 -3.4100 -2.4425 -2.4425 -1.1584 -1.1584 -1.1509 -1.1509 6.0212 6.0212 6.7995 6.7995 6.8756 6.8756 7.3043 7.3043 7.8140 7.8140 8.5361 8.5361 8.8899 8.8899 9.0558 9.0558 9.1036 9.1036 9.3945 9.3945 9.5373 9.5373 9.9847 9.9847 12.2574 12.2574 13.3792 13.3792 13.4051 13.4051 13.6831 13.6831 13.7366 13.7366 14.2874 14.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1680 ( 9474 PWs) bands (ev): -45.7754 -45.7754 -45.7353 -45.7353 -23.3818 -23.3818 -23.3314 -23.3314 -22.5905 -22.5905 -22.4812 -22.4812 -21.9804 -21.9804 -21.9165 -21.9165 -21.8338 -21.8338 -21.7952 -21.7952 -6.3633 -6.3633 -6.2273 -6.2273 -5.3341 -5.3341 -5.2678 -5.2678 -5.0390 -5.0390 -4.9602 -4.9602 -3.3733 -3.3733 -2.4420 -2.4420 -1.1930 -1.1930 -1.1080 -1.1080 6.0465 6.0465 6.6805 6.6805 6.8820 6.8820 7.3171 7.3171 7.8066 7.8066 8.6258 8.6258 8.8201 8.8201 8.9729 8.9729 9.0033 9.0033 9.4155 9.4155 9.4969 9.4969 9.9500 9.9500 12.2805 12.2805 12.9752 12.9752 13.4221 13.4221 13.7653 13.7653 14.2728 14.2728 14.3237 14.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 9435 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3588 -23.3588 -23.3336 -23.3336 -22.5791 -22.5791 -22.5155 -22.5155 -21.9844 -21.9844 -21.9002 -21.9002 -21.8615 -21.8615 -21.7967 -21.7967 -6.3822 -6.3822 -6.3015 -6.3015 -5.3861 -5.3861 -5.3043 -5.3043 -5.0996 -5.0996 -4.9856 -4.9856 -3.0341 -3.0341 -2.4439 -2.4439 -1.0193 -1.0193 -1.0162 -1.0162 6.0153 6.0153 6.9402 6.9402 6.9533 6.9533 7.1881 7.1881 7.2059 7.2059 8.2371 8.2371 8.7181 8.7181 8.8286 8.8286 9.0571 9.0571 9.1273 9.1273 9.2187 9.2187 9.7565 9.7565 12.7649 12.7649 13.0616 13.0616 13.1495 13.1495 13.4875 13.4875 13.7312 13.7312 14.1506 14.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1680 ( 9460 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3610 -23.3610 -23.3318 -23.3318 -22.5791 -22.5791 -22.5153 -22.5153 -21.9843 -21.9843 -21.9001 -21.9001 -21.8615 -21.8615 -21.7967 -21.7967 -6.3860 -6.3860 -6.3139 -6.3139 -5.3890 -5.3890 -5.3167 -5.3167 -5.0795 -5.0795 -4.9827 -4.9827 -3.0219 -3.0219 -2.4431 -2.4431 -1.0262 -1.0262 -0.9826 -0.9826 6.0179 6.0179 6.8620 6.8620 6.9197 6.9197 7.2049 7.2049 7.2181 7.2181 8.3364 8.3364 8.6529 8.6529 8.7986 8.7986 8.8637 8.8637 9.1303 9.1303 9.1845 9.1845 9.6639 9.6639 12.6612 12.6612 12.9364 12.9364 13.4722 13.4722 13.6908 13.6908 14.0265 14.0265 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 9432 PWs) bands (ev): -45.7544 -45.7544 -45.7544 -45.7544 -23.3411 -23.3411 -23.3411 -23.3411 -22.5597 -22.5597 -22.5464 -22.5464 -21.9828 -21.9828 -21.8982 -21.8982 -21.8705 -21.8705 -21.7994 -21.7994 -6.3822 -6.3822 -6.3724 -6.3724 -5.4119 -5.4119 -5.3394 -5.3394 -5.0744 -5.0744 -5.0070 -5.0070 -2.6465 -2.6465 -2.6462 -2.6462 -0.9573 -0.9573 -0.9570 -0.9570 6.3880 6.3880 6.3950 6.3950 6.9636 6.9636 6.9750 6.9750 7.7548 7.7548 7.7581 7.7581 8.7516 8.7516 8.7652 8.7652 8.8926 8.8926 8.9023 8.9023 9.2833 9.2833 9.2880 9.2880 12.9054 12.9054 12.9062 12.9062 13.3375 13.3375 13.3595 13.3595 13.9437 13.9437 13.9457 13.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1680 ( 9432 PWs) bands (ev): -45.7544 -45.7544 -45.7544 -45.7544 -23.3413 -23.3413 -23.3412 -23.3412 -22.5596 -22.5596 -22.5463 -22.5463 -21.9827 -21.9827 -21.8981 -21.8981 -21.8704 -21.8704 -21.7994 -21.7994 -6.3904 -6.3904 -6.3803 -6.3803 -5.4165 -5.4165 -5.3439 -5.3439 -5.0645 -5.0645 -4.9971 -4.9971 -2.6440 -2.6440 -2.6439 -2.6439 -0.9396 -0.9396 -0.9393 -0.9393 6.3438 6.3438 6.3512 6.3512 6.9873 6.9873 6.9974 6.9974 7.7858 7.7858 7.7902 7.7902 8.7195 8.7195 8.7213 8.7213 8.8782 8.8782 8.8801 8.8801 9.0892 9.0892 9.0914 9.0914 13.1168 13.1168 13.1181 13.1181 13.3629 13.3629 13.3754 13.3754 14.2112 14.2112 14.2130 14.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9459 PWs) bands (ev): -45.7607 -45.7607 -45.7473 -45.7473 -23.3430 -23.3430 -23.3281 -23.3281 -22.5803 -22.5803 -22.5409 -22.5409 -21.9966 -21.9966 -21.9095 -21.9095 -21.8591 -21.8591 -21.7908 -21.7908 -6.3676 -6.3676 -6.3244 -6.3244 -5.3838 -5.3838 -5.2798 -5.2798 -5.1909 -5.1909 -5.0503 -5.0503 -2.7177 -2.7177 -2.3414 -2.3414 -1.1431 -1.1431 -1.1421 -1.1421 5.6663 5.6663 6.2565 6.2565 7.1837 7.1837 7.2057 7.2057 7.5966 7.5966 8.4413 8.4413 8.8450 8.8450 8.8522 8.8522 8.9192 8.9192 9.0948 9.0948 9.3970 9.3970 10.1871 10.1871 12.4295 12.4295 12.7139 12.7139 13.2163 13.2163 13.2495 13.2495 13.5954 13.5954 13.9490 14.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1680 ( 9439 PWs) bands (ev): -45.7607 -45.7607 -45.7473 -45.7473 -23.3441 -23.3441 -23.3273 -23.3273 -22.5802 -22.5802 -22.5408 -22.5408 -21.9965 -21.9965 -21.9095 -21.9095 -21.8591 -21.8591 -21.7908 -21.7908 -6.3703 -6.3703 -6.3311 -6.3311 -5.3957 -5.3957 -5.2909 -5.2909 -5.1754 -5.1754 -5.0481 -5.0481 -2.7055 -2.7055 -2.3398 -2.3398 -1.1373 -1.1373 -1.1065 -1.1065 5.6298 5.6298 6.2046 6.2046 7.1825 7.1825 7.2140 7.2140 7.6018 7.6018 8.4592 8.4592 8.7832 8.7832 8.8222 8.8222 8.9195 8.9195 9.1286 9.1286 9.1622 9.1622 9.9547 9.9547 12.7377 12.7377 12.7523 12.7523 13.2962 13.2962 13.4889 13.4889 13.8996 13.8996 13.9436 13.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 9432 PWs) bands (ev): -45.7537 -45.7537 -45.7537 -45.7537 -23.3302 -23.3302 -23.3302 -23.3302 -22.5739 -22.5739 -22.5610 -22.5610 -21.9942 -21.9942 -21.9316 -21.9316 -21.8428 -21.8428 -21.7935 -21.7935 -6.3611 -6.3611 -6.3505 -6.3505 -5.3937 -5.3937 -5.2659 -5.2659 -5.2032 -5.2032 -5.0817 -5.0817 -2.4190 -2.4190 -2.4184 -2.4184 -1.2134 -1.2134 -1.2129 -1.2129 5.7362 5.7362 5.7409 5.7409 7.2904 7.2904 7.3027 7.3027 8.1279 8.1279 8.1287 8.1287 8.8492 8.8492 8.8695 8.8695 8.9048 8.9048 8.9233 8.9233 9.8989 9.8989 9.9007 9.9007 12.4300 12.4300 12.4354 12.4354 12.9389 12.9389 12.9491 12.9491 13.8914 13.8914 13.8977 13.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1680 ( 9432 PWs) bands (ev): -45.7537 -45.7537 -45.7537 -45.7537 -23.3304 -23.3304 -23.3303 -23.3303 -22.5738 -22.5738 -22.5610 -22.5610 -21.9940 -21.9940 -21.9316 -21.9316 -21.8427 -21.8427 -21.7935 -21.7935 -6.3649 -6.3649 -6.3537 -6.3537 -5.4012 -5.4012 -5.2727 -5.2727 -5.2011 -5.2011 -5.0793 -5.0793 -2.4135 -2.4135 -2.4132 -2.4132 -1.1874 -1.1874 -1.1868 -1.1868 5.6830 5.6830 5.6883 5.6883 7.3217 7.3217 7.3321 7.3321 8.1341 8.1341 8.1362 8.1362 8.7529 8.7529 8.7564 8.7564 8.9526 8.9526 8.9584 8.9584 9.6089 9.6089 9.6165 9.6165 12.8336 12.8336 12.8409 12.8409 13.1491 13.1491 13.1692 13.1692 13.8906 13.8906 13.8947 13.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9428 PWs) bands (ev): -45.7533 -45.7533 -45.7533 -45.7533 -23.3247 -23.3247 -23.3247 -23.3247 -22.5751 -22.5751 -22.5751 -22.5751 -21.9737 -21.9737 -21.9737 -21.9737 -21.8098 -21.8098 -21.8098 -21.8098 -6.3528 -6.3528 -6.3528 -6.3528 -5.3238 -5.3238 -5.3238 -5.3238 -5.1635 -5.1635 -5.1635 -5.1635 -2.2923 -2.2923 -2.2923 -2.2923 -1.3489 -1.3489 -1.3489 -1.3489 5.4827 5.4827 5.4827 5.4827 7.5977 7.5977 7.5977 7.5977 8.0413 8.0413 8.0413 8.0413 8.9308 8.9308 8.9308 8.9308 8.9771 8.9771 8.9771 8.9771 10.2194 10.2194 10.2194 10.2194 12.3583 12.3583 12.3583 12.3583 12.3622 12.3622 12.3622 12.3622 14.0495 14.0495 14.0495 14.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1680 ( 9404 PWs) bands (ev): -45.7533 -45.7533 -45.7533 -45.7533 -23.3248 -23.3248 -23.3248 -23.3248 -22.5750 -22.5750 -22.5750 -22.5750 -21.9736 -21.9736 -21.9736 -21.9736 -21.8097 -21.8097 -21.8097 -21.8097 -6.3546 -6.3546 -6.3546 -6.3546 -5.3253 -5.3253 -5.3253 -5.3253 -5.1709 -5.1709 -5.1709 -5.1709 -2.2901 -2.2901 -2.2901 -2.2901 -1.3142 -1.3142 -1.3142 -1.3142 5.4261 5.4261 5.4261 5.4261 7.6518 7.6518 7.6518 7.6518 8.0413 8.0413 8.0413 8.0413 8.7898 8.7898 8.7898 8.7898 8.9950 8.9950 8.9950 8.9950 9.8489 9.8489 9.8489 9.8489 12.7229 12.7229 12.7229 12.7229 12.9348 12.9348 12.9348 12.9348 13.9125 13.9125 13.9125 13.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1680 ( 9453 PWs) bands (ev): -45.7788 -45.7788 -45.7326 -45.7326 -23.3908 -23.3908 -23.3327 -23.3327 -22.5933 -22.5933 -22.4672 -22.4672 -21.9734 -21.9734 -21.9290 -21.9290 -21.8140 -21.8140 -21.8007 -21.8007 -6.3575 -6.3575 -6.1949 -6.1949 -5.3396 -5.3396 -5.2097 -5.2097 -5.0194 -5.0194 -4.9168 -4.9168 -3.5129 -3.5129 -2.4755 -2.4755 -1.2854 -1.2854 -1.1803 -1.1803 6.2110 6.2110 6.5977 6.5977 6.6725 6.6725 7.4196 7.4196 8.4853 8.4853 8.6498 8.6498 8.7313 8.7313 9.1265 9.1265 9.2610 9.2610 9.4464 9.4464 9.6451 9.6451 9.7368 9.7368 11.9453 11.9453 13.1348 13.1348 13.3750 13.3750 13.8220 13.8220 14.2939 14.2939 14.3200 14.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1680 ( 9463 PWs) bands (ev): -45.7684 -45.7684 -45.7417 -45.7417 -23.3686 -23.3686 -23.3348 -23.3348 -22.5768 -22.5768 -22.5048 -22.5048 -21.9610 -21.9610 -21.9310 -21.9310 -21.8247 -21.8247 -21.8186 -21.8186 -6.3994 -6.3994 -6.3141 -6.3141 -5.3966 -5.3966 -5.3152 -5.3152 -5.0185 -5.0185 -4.9410 -4.9410 -3.1539 -3.1539 -2.5133 -2.5133 -0.9751 -0.9751 -0.9297 -0.9297 6.5130 6.5130 6.7518 6.7518 6.7686 6.7686 6.9681 6.9681 7.7297 7.7297 8.3369 8.3369 8.5611 8.5611 8.7065 8.7065 8.8561 8.8561 9.0493 9.0493 9.1016 9.1016 9.2235 9.2235 12.6935 12.6935 12.8979 12.8979 13.4224 13.4224 13.7076 13.7076 14.3617 14.3617 14.6157 14.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 9447 PWs) bands (ev): -45.7754 -45.7754 -45.7353 -45.7353 -23.3784 -23.3784 -23.3348 -23.3348 -22.5904 -22.5904 -22.4813 -22.4813 -21.9804 -21.9804 -21.9164 -21.9164 -21.8339 -21.8339 -21.7953 -21.7953 -6.3685 -6.3685 -6.2062 -6.2062 -5.3497 -5.3497 -5.2343 -5.2343 -5.0491 -5.0491 -4.9635 -4.9635 -3.4100 -3.4100 -2.4425 -2.4425 -1.1584 -1.1584 -1.1509 -1.1509 6.0212 6.0212 6.7995 6.7995 6.8756 6.8756 7.3043 7.3043 7.8140 7.8140 8.5361 8.5361 8.8899 8.8899 9.0558 9.0558 9.1036 9.1036 9.3945 9.3945 9.5373 9.5373 9.9847 9.9847 12.2574 12.2574 13.3792 13.3792 13.4051 13.4051 13.6831 13.6831 13.7366 13.7366 14.2875 14.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1680 ( 9474 PWs) bands (ev): -45.7754 -45.7754 -45.7353 -45.7353 -23.3818 -23.3818 -23.3314 -23.3314 -22.5905 -22.5905 -22.4812 -22.4812 -21.9804 -21.9804 -21.9165 -21.9165 -21.8338 -21.8338 -21.7952 -21.7952 -6.3633 -6.3633 -6.2273 -6.2273 -5.3341 -5.3341 -5.2678 -5.2678 -5.0390 -5.0390 -4.9602 -4.9602 -3.3733 -3.3733 -2.4420 -2.4420 -1.1930 -1.1930 -1.1080 -1.1080 6.0465 6.0465 6.6805 6.6805 6.8820 6.8820 7.3171 7.3171 7.8066 7.8066 8.6258 8.6258 8.8201 8.8201 8.9729 8.9729 9.0033 9.0033 9.4155 9.4155 9.4969 9.4969 9.9500 9.9500 12.2805 12.2805 12.9752 12.9752 13.4221 13.4221 13.7653 13.7653 14.2728 14.2728 14.3237 14.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1680 ( 9474 PWs) bands (ev): -45.7754 -45.7754 -45.7353 -45.7353 -23.3818 -23.3818 -23.3314 -23.3314 -22.5905 -22.5905 -22.4812 -22.4812 -21.9804 -21.9804 -21.9165 -21.9165 -21.8338 -21.8338 -21.7952 -21.7952 -6.3633 -6.3633 -6.2273 -6.2273 -5.3341 -5.3341 -5.2678 -5.2678 -5.0390 -5.0390 -4.9602 -4.9602 -3.3733 -3.3733 -2.4420 -2.4420 -1.1930 -1.1930 -1.1080 -1.1080 6.0465 6.0465 6.6805 6.6805 6.8820 6.8820 7.3171 7.3171 7.8066 7.8066 8.6258 8.6258 8.8201 8.8201 8.9729 8.9729 9.0033 9.0033 9.4155 9.4155 9.4969 9.4969 9.9500 9.9500 12.2805 12.2805 12.9752 12.9752 13.4221 13.4221 13.7653 13.7653 14.2728 14.2728 14.3237 14.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 9435 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3588 -23.3588 -23.3336 -23.3336 -22.5791 -22.5791 -22.5155 -22.5155 -21.9844 -21.9844 -21.9002 -21.9002 -21.8615 -21.8615 -21.7967 -21.7967 -6.3822 -6.3822 -6.3015 -6.3015 -5.3861 -5.3861 -5.3043 -5.3043 -5.0996 -5.0996 -4.9856 -4.9856 -3.0341 -3.0341 -2.4439 -2.4439 -1.0193 -1.0193 -1.0162 -1.0162 6.0153 6.0153 6.9402 6.9402 6.9533 6.9533 7.1881 7.1881 7.2059 7.2059 8.2371 8.2371 8.7181 8.7181 8.8286 8.8286 9.0571 9.0571 9.1273 9.1273 9.2187 9.2187 9.7565 9.7565 12.7649 12.7649 13.0616 13.0616 13.1495 13.1495 13.4875 13.4875 13.7312 13.7312 14.1506 14.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1680 ( 9460 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3610 -23.3610 -23.3318 -23.3318 -22.5791 -22.5791 -22.5153 -22.5153 -21.9843 -21.9843 -21.9001 -21.9001 -21.8615 -21.8615 -21.7967 -21.7967 -6.3860 -6.3860 -6.3139 -6.3139 -5.3890 -5.3890 -5.3167 -5.3167 -5.0795 -5.0795 -4.9827 -4.9827 -3.0219 -3.0219 -2.4431 -2.4431 -1.0262 -1.0262 -0.9826 -0.9826 6.0179 6.0179 6.8620 6.8620 6.9197 6.9197 7.2049 7.2049 7.2181 7.2181 8.3364 8.3364 8.6529 8.6529 8.7986 8.7986 8.8637 8.8637 9.1303 9.1303 9.1845 9.1845 9.6639 9.6639 12.6612 12.6612 12.9364 12.9364 13.4722 13.4722 13.6908 13.6908 14.0265 14.0265 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1680 ( 9460 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3610 -23.3610 -23.3318 -23.3318 -22.5791 -22.5791 -22.5153 -22.5153 -21.9843 -21.9843 -21.9001 -21.9001 -21.8615 -21.8615 -21.7967 -21.7967 -6.3860 -6.3860 -6.3139 -6.3139 -5.3890 -5.3890 -5.3167 -5.3167 -5.0795 -5.0795 -4.9827 -4.9827 -3.0219 -3.0219 -2.4431 -2.4431 -1.0262 -1.0262 -0.9826 -0.9826 6.0179 6.0179 6.8620 6.8620 6.9197 6.9197 7.2049 7.2049 7.2181 7.2181 8.3364 8.3364 8.6529 8.6529 8.7986 8.7986 8.8637 8.8637 9.1303 9.1303 9.1845 9.1845 9.6639 9.6639 12.6612 12.6612 12.9364 12.9364 13.4722 13.4722 13.6908 13.6908 14.0265 14.0265 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1680 ( 9460 PWs) bands (ev): -45.7663 -45.7663 -45.7431 -45.7431 -23.3610 -23.3610 -23.3318 -23.3318 -22.5791 -22.5791 -22.5153 -22.5153 -21.9843 -21.9843 -21.9001 -21.9001 -21.8615 -21.8615 -21.7967 -21.7967 -6.3860 -6.3860 -6.3139 -6.3139 -5.3890 -5.3890 -5.3167 -5.3167 -5.0795 -5.0795 -4.9827 -4.9827 -3.0219 -3.0219 -2.4431 -2.4431 -1.0262 -1.0262 -0.9826 -0.9826 6.0179 6.0179 6.8620 6.8620 6.9197 6.9197 7.2049 7.2049 7.2181 7.2181 8.3364 8.3364 8.6529 8.6529 8.7986 8.7986 8.8637 8.8637 9.1303 9.1303 9.1845 9.1845 9.6639 9.6639 12.6612 12.6612 12.9364 12.9364 13.4722 13.4722 13.6908 13.6908 14.0265 14.0265 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1680 ( 9432 PWs) bands (ev): -45.7544 -45.7544 -45.7544 -45.7544 -23.3413 -23.3413 -23.3412 -23.3412 -22.5596 -22.5596 -22.5463 -22.5463 -21.9827 -21.9827 -21.8981 -21.8981 -21.8704 -21.8704 -21.7994 -21.7994 -6.3904 -6.3904 -6.3803 -6.3803 -5.4165 -5.4165 -5.3439 -5.3439 -5.0645 -5.0645 -4.9971 -4.9971 -2.6440 -2.6440 -2.6439 -2.6439 -0.9396 -0.9396 -0.9393 -0.9393 6.3438 6.3438 6.3512 6.3512 6.9873 6.9873 6.9974 6.9974 7.7858 7.7858 7.7902 7.7902 8.7195 8.7195 8.7213 8.7213 8.8782 8.8782 8.8801 8.8801 9.0892 9.0892 9.0914 9.0914 13.1168 13.1168 13.1181 13.1181 13.3629 13.3629 13.3754 13.3754 14.2112 14.2112 14.2130 14.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 9459 PWs) bands (ev): -45.7607 -45.7607 -45.7473 -45.7473 -23.3430 -23.3430 -23.3281 -23.3281 -22.5803 -22.5803 -22.5409 -22.5409 -21.9966 -21.9966 -21.9095 -21.9095 -21.8591 -21.8591 -21.7908 -21.7908 -6.3676 -6.3676 -6.3244 -6.3244 -5.3838 -5.3838 -5.2798 -5.2798 -5.1909 -5.1909 -5.0503 -5.0503 -2.7177 -2.7177 -2.3414 -2.3414 -1.1431 -1.1431 -1.1421 -1.1421 5.6663 5.6663 6.2565 6.2565 7.1837 7.1837 7.2057 7.2057 7.5966 7.5966 8.4413 8.4413 8.8450 8.8450 8.8522 8.8522 8.9192 8.9192 9.0948 9.0948 9.3970 9.3970 10.1871 10.1871 12.4295 12.4295 12.7139 12.7139 13.2163 13.2163 13.2495 13.2495 13.5954 13.5954 13.9490 13.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1680 ( 9439 PWs) bands (ev): -45.7607 -45.7607 -45.7473 -45.7473 -23.3441 -23.3441 -23.3273 -23.3273 -22.5802 -22.5802 -22.5408 -22.5408 -21.9965 -21.9965 -21.9095 -21.9095 -21.8591 -21.8591 -21.7908 -21.7908 -6.3703 -6.3703 -6.3311 -6.3311 -5.3957 -5.3957 -5.2909 -5.2909 -5.1754 -5.1754 -5.0481 -5.0481 -2.7055 -2.7055 -2.3398 -2.3398 -1.1373 -1.1373 -1.1065 -1.1065 5.6298 5.6298 6.2046 6.2046 7.1825 7.1825 7.2140 7.2140 7.6018 7.6018 8.4592 8.4592 8.7832 8.7832 8.8222 8.8222 8.9195 8.9195 9.1286 9.1286 9.1622 9.1622 9.9547 9.9547 12.7377 12.7377 12.7523 12.7523 13.2962 13.2962 13.4889 13.4889 13.8996 13.8996 13.9436 13.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1680 ( 9439 PWs) bands (ev): -45.7607 -45.7607 -45.7473 -45.7473 -23.3441 -23.3441 -23.3273 -23.3273 -22.5802 -22.5802 -22.5408 -22.5408 -21.9965 -21.9965 -21.9095 -21.9095 -21.8591 -21.8591 -21.7908 -21.7908 -6.3703 -6.3703 -6.3311 -6.3311 -5.3957 -5.3957 -5.2909 -5.2909 -5.1754 -5.1754 -5.0481 -5.0481 -2.7055 -2.7055 -2.3398 -2.3398 -1.1373 -1.1373 -1.1065 -1.1065 5.6298 5.6298 6.2046 6.2046 7.1825 7.1825 7.2140 7.2140 7.6018 7.6018 8.4592 8.4592 8.7832 8.7832 8.8222 8.8222 8.9195 8.9195 9.1286 9.1286 9.1622 9.1622 9.9547 9.9547 12.7377 12.7377 12.7523 12.7523 13.2962 13.2962 13.4889 13.4889 13.8996 13.8996 13.9436 13.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1680 ( 9432 PWs) bands (ev): -45.7537 -45.7537 -45.7537 -45.7537 -23.3304 -23.3304 -23.3303 -23.3303 -22.5738 -22.5738 -22.5610 -22.5610 -21.9940 -21.9940 -21.9316 -21.9316 -21.8427 -21.8427 -21.7935 -21.7935 -6.3649 -6.3649 -6.3537 -6.3537 -5.4012 -5.4012 -5.2727 -5.2727 -5.2011 -5.2011 -5.0793 -5.0793 -2.4135 -2.4135 -2.4132 -2.4132 -1.1874 -1.1874 -1.1868 -1.1868 5.6830 5.6830 5.6883 5.6883 7.3217 7.3217 7.3321 7.3321 8.1341 8.1341 8.1362 8.1362 8.7529 8.7529 8.7564 8.7564 8.9526 8.9526 8.9584 8.9584 9.6089 9.6089 9.6165 9.6165 12.8336 12.8336 12.8409 12.8409 13.1491 13.1491 13.1692 13.1692 13.8906 13.8906 13.8947 13.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6285 ev ! total energy = -453.82259870 Ry Harris-Foulkes estimate = -453.82259870 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.42063962 Ry hartree contribution = 118.55102813 Ry xc contribution = -88.69932680 Ry ewald contribution = -304.25366041 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SrTiN2.save init_run : 3.01s CPU 3.13s WALL ( 1 calls) electrons : 152.68s CPU 154.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.47s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 135.08s CPU 136.47s WALL ( 14 calls) sum_band : 16.54s CPU 16.74s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.95s CPU 0.96s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.51s WALL ( 986 calls) cegterg : 129.14s CPU 130.35s WALL ( 476 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 476 calls) addusdens : 0.47s CPU 0.48s WALL ( 14 calls) Called by *egterg: h_psi : 80.71s CPU 81.58s WALL ( 2541 calls) s_psi : 5.84s CPU 5.86s WALL ( 2541 calls) g_psi : 0.27s CPU 0.22s WALL ( 2031 calls) cdiaghg : 26.44s CPU 26.70s WALL ( 2507 calls) cegterg:over : 5.92s CPU 5.97s WALL ( 2031 calls) cegterg:upda : 5.45s CPU 5.52s WALL ( 2031 calls) cegterg:last : 2.06s CPU 2.05s WALL ( 517 calls) cdiaghg:chol : 1.62s CPU 1.59s WALL ( 2507 calls) cdiaghg:inve : 1.05s CPU 1.06s WALL ( 2507 calls) cdiaghg:para : 1.85s CPU 1.90s WALL ( 5014 calls) Called by h_psi: h_psi:vloc : 69.28s CPU 70.11s WALL ( 2541 calls) h_psi:vnl : 11.04s CPU 11.04s WALL ( 2541 calls) add_vuspsi : 5.53s CPU 5.60s WALL ( 2541 calls) General routines calbec : 7.27s CPU 7.23s WALL ( 3017 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 77.14s CPU 78.06s WALL ( 496592 calls) interpolate : 0.07s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 25.21s CPU 25.20s WALL ( 497157 calls) PWSCF : 2m40.63s CPU 2m44.56s WALL This run was terminated on: 20:56:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=