Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 41 41 11 2221 2221 333 Max 42 42 12 2225 2225 342 Sum 1481 1481 421 80009 80009 12159 bravais-lattice index = 14 lattice parameter (alat) = 7.6099 a.u. unit-cell volume = 826.5693 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.609927 celldm(2)= 1.000000 celldm(3)= 1.875590 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 1.875590 ) 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 0.533166 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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 0.1777219), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1777219), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1777219), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1777219), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1777219), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1777219), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1777219), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1777219), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1777219), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1777219), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1777219), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1777219), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1777219), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1777219), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1777219), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1777219), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1777219), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1777219), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1777219), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1777219), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1777219), 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: 80009 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 570, 64) NL pseudopotentials 0.89 Mb ( 285, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2221) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 570, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 53.76689, renormalised to 54.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.97E-04, avg # of iterations = 4.9 total cpu time spent up to now is 29.3 secs total energy = -420.72907006 Ry Harris-Foulkes estimate = -420.97288212 Ry estimated scf accuracy < 0.34406517 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 4.1 total cpu time spent up to now is 40.2 secs total energy = -420.38940221 Ry Harris-Foulkes estimate = -421.18184230 Ry estimated scf accuracy < 3.29246729 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 6.3 total cpu time spent up to now is 52.4 secs total energy = -420.61378458 Ry Harris-Foulkes estimate = -421.18299698 Ry estimated scf accuracy < 4.29640630 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 4.5 total cpu time spent up to now is 62.0 secs total energy = -420.88943420 Ry Harris-Foulkes estimate = -420.89215037 Ry estimated scf accuracy < 0.00923861 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 5.5 total cpu time spent up to now is 72.4 secs total energy = -420.89146015 Ry Harris-Foulkes estimate = -420.89161509 Ry estimated scf accuracy < 0.00056707 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.8 total cpu time spent up to now is 82.5 secs total energy = -420.89159188 Ry Harris-Foulkes estimate = -420.89160169 Ry estimated scf accuracy < 0.00004929 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-08, avg # of iterations = 3.1 total cpu time spent up to now is 90.3 secs total energy = -420.89159802 Ry Harris-Foulkes estimate = -420.89159959 Ry estimated scf accuracy < 0.00000643 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 98.7 secs total energy = -420.89159909 Ry Harris-Foulkes estimate = -420.89159923 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 4.7 total cpu time spent up to now is 108.2 secs total energy = -420.89159924 Ry Harris-Foulkes estimate = -420.89159925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 4.3 total cpu time spent up to now is 117.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9989 PWs) bands (ev): -45.6704 -45.6704 -45.5684 -45.5684 -30.8445 -30.8445 -30.8107 -30.8107 -22.4181 -22.4181 -22.2415 -22.2415 -21.8155 -21.8155 -21.6998 -21.6998 -21.6144 -21.6144 -21.4386 -21.4386 -11.9088 -11.9088 -11.7919 -11.7919 -10.5102 -10.5102 -10.4735 -10.4735 -10.3520 -10.3520 -10.3518 -10.3518 2.4462 2.4462 3.5450 3.5450 7.0614 7.0614 8.8578 8.8578 9.5653 9.5653 9.5885 9.5885 9.9871 9.9871 10.0620 10.0620 10.3539 10.3539 10.7731 10.7731 11.2084 11.2084 11.2524 11.2524 11.8567 11.8567 12.6168 12.6169 12.6446 12.6446 13.4172 13.4172 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 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 0.1777 ( 9996 PWs) bands (ev): -45.6704 -45.6704 -45.5684 -45.5684 -30.8447 -30.8447 -30.8104 -30.8104 -22.4181 -22.4181 -22.2415 -22.2415 -21.8155 -21.8155 -21.6998 -21.6998 -21.6144 -21.6144 -21.4386 -21.4386 -11.9077 -11.9077 -11.7930 -11.7930 -10.5070 -10.5070 -10.4741 -10.4741 -10.3558 -10.3558 -10.3512 -10.3512 2.6946 2.6946 3.2458 3.2458 7.1613 7.1613 8.3137 8.3137 9.6517 9.6517 9.6749 9.6749 10.2618 10.2618 10.3610 10.3610 10.3969 10.3969 11.0110 11.0110 11.0463 11.0463 11.1004 11.1004 11.1242 11.1242 12.6787 12.6787 12.7325 12.7325 13.2705 13.2705 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 0.1926 0.1926 0.0175 0.0175 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9987 PWs) bands (ev): -45.6635 -45.6635 -45.5752 -45.5752 -30.8409 -30.8409 -30.8115 -30.8115 -22.4031 -22.4031 -22.2490 -22.2490 -21.7923 -21.7923 -21.6990 -21.6990 -21.6264 -21.6264 -21.4660 -21.4660 -11.9092 -11.9092 -11.8085 -11.8085 -10.5128 -10.5128 -10.4855 -10.4855 -10.3741 -10.3741 -10.3498 -10.3498 2.7040 2.7040 3.7077 3.7077 7.2966 7.2966 8.8770 8.8770 9.0391 9.0391 9.4256 9.4256 9.5456 9.5456 10.0591 10.0591 10.5155 10.5155 10.8265 10.8265 10.8583 10.8583 11.6139 11.6139 11.8798 11.8798 12.1469 12.1469 12.4005 12.4005 12.7952 12.7952 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 0.9999 0.9999 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 0.1777 ( 9976 PWs) bands (ev): -45.6635 -45.6635 -45.5752 -45.5752 -30.8410 -30.8410 -30.8113 -30.8113 -22.4031 -22.4031 -22.2490 -22.2490 -21.7923 -21.7923 -21.6990 -21.6990 -21.6264 -21.6264 -21.4660 -21.4660 -11.9084 -11.9084 -11.8095 -11.8095 -10.5110 -10.5110 -10.4860 -10.4860 -10.3739 -10.3739 -10.3516 -10.3516 2.9336 2.9336 3.4417 3.4417 7.3845 7.3845 8.2574 8.2574 9.1337 9.1337 9.6629 9.6629 9.6669 9.6669 10.4236 10.4236 10.5008 10.5008 10.6399 10.6399 10.7707 10.7707 11.1350 11.1350 11.9807 11.9807 12.2271 12.2271 12.6791 12.6791 12.9624 12.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 9956 PWs) bands (ev): -45.6447 -45.6447 -45.5937 -45.5937 -30.8319 -30.8319 -30.8149 -30.8149 -22.3635 -22.3635 -22.2731 -22.2731 -21.7277 -21.7277 -21.6939 -21.6939 -21.6538 -21.6538 -21.5391 -21.5391 -11.9056 -11.9056 -11.8482 -11.8482 -10.5335 -10.5335 -10.5011 -10.5011 -10.3967 -10.3967 -10.3566 -10.3566 3.3669 3.3669 4.0443 4.0443 7.6819 7.6819 7.9790 7.9790 8.3864 8.3864 9.2203 9.2203 9.5076 9.5076 10.1047 10.1047 10.2592 10.2592 10.7043 10.7043 10.9521 10.9521 11.5005 11.5005 11.6753 11.6753 12.1160 12.1160 12.4362 12.4362 12.4717 12.4717 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 0.9475 0.9475 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 0.1777 ( 9985 PWs) bands (ev): -45.6447 -45.6447 -45.5937 -45.5937 -30.8320 -30.8320 -30.8148 -30.8148 -22.3635 -22.3635 -22.2731 -22.2731 -21.7277 -21.7277 -21.6939 -21.6939 -21.6538 -21.6538 -21.5391 -21.5391 -11.9053 -11.9053 -11.8488 -11.8488 -10.5338 -10.5338 -10.5019 -10.5019 -10.3951 -10.3951 -10.3569 -10.3569 3.5354 3.5354 3.8935 3.8935 7.4500 7.4500 7.8018 7.8018 8.4608 8.4608 9.3671 9.3671 9.6306 9.6306 10.0188 10.0188 10.4338 10.4338 10.5865 10.5865 10.9381 10.9381 11.5755 11.5755 11.9018 11.9018 12.2053 12.2053 12.4144 12.4144 12.6338 12.6338 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 0.9806 0.9806 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 ( 10006 PWs) bands (ev): -45.6191 -45.6191 -45.6191 -45.6191 -30.8220 -30.8220 -30.8220 -30.8220 -22.3143 -22.3143 -22.3143 -22.3143 -21.6799 -21.6799 -21.6799 -21.6799 -21.6351 -21.6351 -21.6351 -21.6351 -11.8864 -11.8864 -11.8864 -11.8864 -10.5311 -10.5311 -10.5311 -10.5311 -10.3784 -10.3784 -10.3784 -10.3784 4.0207 4.0207 4.0207 4.0207 7.4184 7.4184 7.4184 7.4184 8.8584 8.8584 8.8584 8.8584 9.6386 9.6386 9.6386 9.6386 10.5109 10.5109 10.5109 10.5109 11.4814 11.4814 11.4814 11.4814 11.5592 11.5592 11.5592 11.5592 12.6201 12.6201 12.6202 12.6204 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 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 0.1777 ( 9980 PWs) bands (ev): -45.6191 -45.6191 -45.6191 -45.6191 -30.8220 -30.8220 -30.8220 -30.8220 -22.3143 -22.3143 -22.3143 -22.3143 -21.6799 -21.6799 -21.6799 -21.6799 -21.6351 -21.6351 -21.6351 -21.6351 -11.8866 -11.8866 -11.8866 -11.8866 -10.5319 -10.5319 -10.5319 -10.5319 -10.3774 -10.3774 -10.3774 -10.3774 4.0604 4.0604 4.0604 4.0604 7.1558 7.1558 7.1558 7.1558 9.0587 9.0587 9.0587 9.0587 9.6750 9.6750 9.6750 9.6750 10.5005 10.5005 10.5005 10.5005 11.5632 11.5632 11.5632 11.5632 11.8783 11.8783 11.8783 11.8783 12.3635 12.3635 12.3635 12.3635 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 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 ( 9985 PWs) bands (ev): -45.6575 -45.6575 -45.5810 -45.5810 -30.8375 -30.8375 -30.8121 -30.8121 -22.3941 -22.3941 -22.2582 -22.2582 -21.7797 -21.7797 -21.6866 -21.6866 -21.6477 -21.6477 -21.4756 -21.4756 -11.9099 -11.9099 -11.8232 -11.8232 -10.5172 -10.5172 -10.4924 -10.4924 -10.3923 -10.3923 -10.3544 -10.3544 2.9299 2.9299 3.8384 3.8384 7.5225 7.5225 8.7533 8.7533 9.0651 9.0651 9.2527 9.2527 9.4419 9.4419 9.6036 9.6036 10.4202 10.4202 10.5707 10.5707 10.8353 10.8353 11.4338 11.4338 12.1011 12.1011 12.1382 12.1382 12.4289 12.4289 12.4991 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 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 0.1777 ( 9973 PWs) bands (ev): -45.6575 -45.6575 -45.5810 -45.5810 -30.8377 -30.8377 -30.8119 -30.8119 -22.3942 -22.3942 -22.2582 -22.2582 -21.7797 -21.7797 -21.6866 -21.6866 -21.6477 -21.6477 -21.4756 -21.4756 -11.9092 -11.9092 -11.8240 -11.8240 -10.5165 -10.5165 -10.4926 -10.4926 -10.3914 -10.3914 -10.3560 -10.3560 3.1407 3.1407 3.6038 3.6038 7.5686 7.5686 8.2863 8.2863 9.0228 9.0228 9.3319 9.3319 9.4568 9.4568 10.0088 10.0088 10.4380 10.4380 10.6002 10.6002 10.9167 10.9167 10.9327 10.9327 12.0467 12.0467 12.2602 12.2602 12.6493 12.6493 12.9032 12.9032 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 0.9959 0.9959 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 9971 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8294 -30.8294 -30.8147 -30.8147 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9075 -11.9075 -11.8580 -11.8580 -10.5427 -10.5427 -10.4940 -10.4940 -10.4208 -10.4208 -10.3633 -10.3633 3.4968 3.4968 4.0889 4.0889 7.9032 7.9032 8.1900 8.1900 8.2799 8.2799 9.1607 9.1607 9.4260 9.4260 9.5655 9.5655 10.3801 10.3801 10.5199 10.5199 11.0127 11.0127 11.1480 11.1480 11.6239 11.6239 12.0981 12.0981 12.5254 12.5254 12.5747 12.5747 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 0.1731 0.1731 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 0.1777 ( 9997 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8295 -30.8295 -30.8146 -30.8146 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9072 -11.9072 -11.8584 -11.8584 -10.5429 -10.5429 -10.4949 -10.4949 -10.4192 -10.4192 -10.3638 -10.3638 3.6476 3.6476 3.9567 3.9567 7.6665 7.6665 7.7976 7.7976 8.6681 8.6681 9.2779 9.2779 9.4286 9.4286 9.5617 9.5617 10.4758 10.4758 10.5796 10.5796 10.9090 10.9090 11.2871 11.2871 11.7349 11.7349 12.1036 12.1036 12.4841 12.4841 12.8147 12.8147 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 0.9977 0.9977 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 ( 9996 PWs) bands (ev): -45.6190 -45.6190 -45.6190 -45.6190 -30.8206 -30.8206 -30.8206 -30.8206 -22.3270 -22.3270 -22.3264 -22.3264 -21.7306 -21.7306 -21.7290 -21.7290 -21.5744 -21.5744 -21.5734 -21.5734 -11.8920 -11.8920 -11.8906 -11.8906 -10.5532 -10.5532 -10.5075 -10.5075 -10.4179 -10.4179 -10.3728 -10.3728 4.0360 4.0360 4.0367 4.0367 7.6600 7.6600 7.6773 7.6773 8.7349 8.7349 8.7362 8.7362 9.5897 9.5897 9.5906 9.5906 10.4630 10.4630 10.4715 10.4715 11.1658 11.1658 11.1698 11.1698 11.5660 11.5660 11.5831 11.5831 12.6752 12.6752 12.6768 12.6768 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 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 0.1777 ( 9988 PWs) bands (ev): -45.6190 -45.6190 -45.6190 -45.6190 -30.8206 -30.8206 -30.8206 -30.8206 -22.3270 -22.3270 -22.3264 -22.3264 -21.7306 -21.7306 -21.7290 -21.7290 -21.5744 -21.5744 -21.5734 -21.5734 -11.8921 -11.8921 -11.8907 -11.8907 -10.5534 -10.5534 -10.5085 -10.5085 -10.4168 -10.4168 -10.3724 -10.3724 4.0655 4.0655 4.0674 4.0674 7.3755 7.3755 7.3826 7.3826 9.0373 9.0373 9.0469 9.0469 9.5347 9.5347 9.5354 9.5354 10.5159 10.5159 10.5291 10.5291 11.2227 11.2227 11.2235 11.2235 11.7336 11.7336 11.7344 11.7344 12.5452 12.5452 12.5455 12.5455 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 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 ( 10029 PWs) bands (ev): -45.6315 -45.6315 -45.6060 -45.6060 -30.8235 -30.8235 -30.8151 -30.8151 -22.3681 -22.3681 -22.3176 -22.3176 -21.7738 -21.7738 -21.7424 -21.7424 -21.5685 -21.5685 -21.4909 -21.4909 -11.9094 -11.9094 -11.8812 -11.8812 -10.5578 -10.5578 -10.4928 -10.4928 -10.4513 -10.4513 -10.3812 -10.3812 3.7956 3.7956 4.1441 4.1441 7.9953 7.9953 8.4387 8.4387 8.5182 8.5182 8.6674 8.6674 9.3073 9.3073 9.5228 9.5228 10.4130 10.4130 10.4591 10.4591 10.7506 10.7506 11.0218 11.0218 11.3664 11.3664 11.7315 11.7315 12.7136 12.7136 12.9317 12.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0972 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1777 ( 9985 PWs) bands (ev): -45.6315 -45.6315 -45.6060 -45.6060 -30.8236 -30.8236 -30.8150 -30.8150 -22.3681 -22.3681 -22.3176 -22.3176 -21.7738 -21.7738 -21.7424 -21.7424 -21.5685 -21.5685 -21.4909 -21.4909 -11.9092 -11.9092 -11.8813 -11.8813 -10.5576 -10.5576 -10.4932 -10.4932 -10.4506 -10.4506 -10.3818 -10.3818 3.8905 3.8905 4.0675 4.0675 7.6230 7.6230 8.3776 8.3776 8.4742 8.4742 9.2303 9.2303 9.3126 9.3126 9.3423 9.3423 10.4993 10.4993 10.5647 10.5647 10.9417 10.9417 10.9710 10.9710 11.3995 11.3995 11.5464 11.5464 12.8646 12.8646 13.0964 13.0965 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 0.9749 0.9749 0.8184 0.8184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 9998 PWs) bands (ev): -45.6186 -45.6186 -45.6186 -45.6186 -30.8179 -30.8179 -30.8179 -30.8179 -22.3513 -22.3513 -22.3508 -22.3508 -21.7707 -21.7707 -21.7697 -21.7697 -21.5113 -21.5113 -21.5109 -21.5109 -11.9028 -11.9028 -11.9014 -11.9014 -10.5626 -10.5626 -10.5107 -10.5107 -10.4454 -10.4454 -10.3941 -10.3941 4.0597 4.0597 4.0603 4.0603 8.0351 8.0351 8.0615 8.0615 8.7400 8.7400 8.7516 8.7516 9.4664 9.4664 9.4752 9.4752 10.4898 10.4898 10.5155 10.5155 10.7738 10.7738 10.7854 10.7854 11.3889 11.3889 11.3999 11.3999 12.8530 12.8530 12.8583 12.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1777 ( 9980 PWs) bands (ev): -45.6186 -45.6186 -45.6186 -45.6186 -30.8179 -30.8179 -30.8179 -30.8179 -22.3513 -22.3513 -22.3508 -22.3508 -21.7707 -21.7707 -21.7697 -21.7697 -21.5113 -21.5113 -21.5109 -21.5109 -11.9027 -11.9027 -11.9013 -11.9013 -10.5621 -10.5621 -10.5103 -10.5103 -10.4459 -10.4459 -10.3945 -10.3945 4.0670 4.0670 4.0688 4.0688 7.8082 7.8082 7.8154 7.8154 9.0678 9.0678 9.0761 9.0761 9.3933 9.3933 9.4041 9.4041 10.5455 10.5455 10.5696 10.5696 10.8439 10.8439 10.8467 10.8467 11.3160 11.3160 11.3223 11.3223 12.8793 12.8793 12.8796 12.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10040 PWs) bands (ev): -45.6185 -45.6185 -45.6185 -45.6185 -30.8166 -30.8166 -30.8166 -30.8166 -22.3631 -22.3631 -22.3631 -22.3631 -21.7833 -21.7833 -21.7833 -21.7833 -21.4870 -21.4870 -21.4870 -21.4870 -11.9080 -11.9080 -11.9080 -11.9080 -10.5472 -10.5472 -10.5472 -10.5472 -10.4236 -10.4236 -10.4236 -10.4236 4.0677 4.0677 4.0677 4.0677 8.0730 8.0730 8.0730 8.0730 9.0787 9.0787 9.0787 9.0787 9.2944 9.2944 9.2944 9.2944 10.5334 10.5334 10.5334 10.5334 10.7100 10.7100 10.7100 10.7100 11.2743 11.2743 11.2743 11.2743 12.7986 12.7986 12.7986 12.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1777 ( 10004 PWs) bands (ev): -45.6185 -45.6185 -45.6185 -45.6185 -30.8166 -30.8166 -30.8166 -30.8166 -22.3631 -22.3631 -22.3631 -22.3631 -21.7833 -21.7833 -21.7833 -21.7833 -21.4870 -21.4870 -21.4870 -21.4870 -11.9078 -11.9078 -11.9078 -11.9078 -10.5464 -10.5464 -10.5464 -10.5464 -10.4246 -10.4246 -10.4246 -10.4246 4.0632 4.0632 4.0632 4.0632 7.9963 7.9963 7.9963 7.9963 9.1835 9.1835 9.1835 9.1835 9.3565 9.3565 9.3565 9.3565 10.4828 10.4828 10.4828 10.4828 10.7756 10.7756 10.7756 10.7756 11.1668 11.1668 11.1668 11.1668 12.8269 12.8269 12.8269 12.8269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1777 ( 9976 PWs) bands (ev): -45.6635 -45.6635 -45.5752 -45.5752 -30.8410 -30.8410 -30.8113 -30.8113 -22.4031 -22.4031 -22.2490 -22.2490 -21.7923 -21.7923 -21.6990 -21.6990 -21.6264 -21.6264 -21.4660 -21.4660 -11.9084 -11.9084 -11.8095 -11.8095 -10.5110 -10.5110 -10.4860 -10.4860 -10.3739 -10.3739 -10.3516 -10.3516 2.9336 2.9336 3.4417 3.4417 7.3845 7.3845 8.2574 8.2574 9.1337 9.1337 9.6629 9.6629 9.6669 9.6669 10.4236 10.4236 10.5008 10.5008 10.6399 10.6399 10.7707 10.7707 11.1350 11.1350 11.9807 11.9807 12.2271 12.2271 12.6791 12.6791 12.9624 12.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1777 ( 9985 PWs) bands (ev): -45.6447 -45.6447 -45.5937 -45.5937 -30.8320 -30.8320 -30.8148 -30.8148 -22.3635 -22.3635 -22.2731 -22.2731 -21.7277 -21.7277 -21.6939 -21.6939 -21.6538 -21.6538 -21.5391 -21.5391 -11.9053 -11.9053 -11.8488 -11.8488 -10.5338 -10.5338 -10.5019 -10.5019 -10.3951 -10.3951 -10.3569 -10.3569 3.5354 3.5354 3.8935 3.8935 7.4500 7.4500 7.8018 7.8018 8.4608 8.4608 9.3671 9.3671 9.6306 9.6306 10.0188 10.0188 10.4338 10.4338 10.5865 10.5865 10.9381 10.9381 11.5755 11.5755 11.9018 11.9018 12.2053 12.2053 12.4144 12.4144 12.6338 12.6338 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 0.9806 0.9806 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 ( 9985 PWs) bands (ev): -45.6575 -45.6575 -45.5810 -45.5810 -30.8375 -30.8375 -30.8121 -30.8121 -22.3941 -22.3941 -22.2582 -22.2582 -21.7797 -21.7797 -21.6866 -21.6866 -21.6477 -21.6477 -21.4756 -21.4756 -11.9099 -11.9099 -11.8232 -11.8232 -10.5172 -10.5172 -10.4924 -10.4924 -10.3923 -10.3923 -10.3544 -10.3544 2.9299 2.9299 3.8384 3.8384 7.5225 7.5225 8.7533 8.7533 9.0651 9.0651 9.2527 9.2527 9.4419 9.4419 9.6036 9.6036 10.4202 10.4202 10.5707 10.5707 10.8353 10.8353 11.4338 11.4338 12.1011 12.1011 12.1382 12.1382 12.4289 12.4289 12.4991 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 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 0.1777 ( 9973 PWs) bands (ev): -45.6575 -45.6575 -45.5810 -45.5810 -30.8377 -30.8377 -30.8119 -30.8119 -22.3941 -22.3941 -22.2582 -22.2582 -21.7797 -21.7797 -21.6866 -21.6866 -21.6477 -21.6477 -21.4756 -21.4756 -11.9092 -11.9092 -11.8240 -11.8240 -10.5165 -10.5165 -10.4926 -10.4926 -10.3914 -10.3914 -10.3560 -10.3560 3.1407 3.1407 3.6038 3.6038 7.5686 7.5686 8.2863 8.2863 9.0228 9.0228 9.3319 9.3319 9.4568 9.4568 10.0088 10.0088 10.4380 10.4380 10.6002 10.6002 10.9167 10.9167 10.9327 10.9327 12.0467 12.0467 12.2602 12.2602 12.6493 12.6493 12.9032 12.9032 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 0.9959 0.9959 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1777 ( 9973 PWs) bands (ev): -45.6575 -45.6575 -45.5810 -45.5810 -30.8377 -30.8377 -30.8119 -30.8119 -22.3941 -22.3941 -22.2582 -22.2582 -21.7797 -21.7797 -21.6866 -21.6866 -21.6477 -21.6477 -21.4756 -21.4756 -11.9092 -11.9092 -11.8240 -11.8240 -10.5165 -10.5165 -10.4926 -10.4926 -10.3914 -10.3914 -10.3560 -10.3560 3.1407 3.1407 3.6038 3.6038 7.5686 7.5686 8.2863 8.2863 9.0228 9.0228 9.3319 9.3319 9.4568 9.4568 10.0088 10.0088 10.4380 10.4380 10.6002 10.6002 10.9167 10.9167 10.9327 10.9327 12.0467 12.0467 12.2602 12.2602 12.6493 12.6493 12.9032 12.9032 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 0.9959 0.9959 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 9971 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8294 -30.8294 -30.8147 -30.8147 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9075 -11.9075 -11.8580 -11.8580 -10.5427 -10.5427 -10.4940 -10.4940 -10.4208 -10.4208 -10.3633 -10.3633 3.4968 3.4968 4.0889 4.0889 7.9032 7.9032 8.1900 8.1900 8.2799 8.2799 9.1607 9.1607 9.4260 9.4260 9.5655 9.5655 10.3801 10.3801 10.5199 10.5199 11.0127 11.0127 11.1480 11.1480 11.6239 11.6239 12.0981 12.0981 12.5254 12.5254 12.5747 12.5747 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 0.1731 0.1731 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 0.1777 ( 9997 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8295 -30.8295 -30.8146 -30.8146 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9072 -11.9072 -11.8584 -11.8584 -10.5429 -10.5429 -10.4949 -10.4949 -10.4192 -10.4192 -10.3638 -10.3638 3.6476 3.6476 3.9567 3.9567 7.6665 7.6665 7.7976 7.7976 8.6681 8.6681 9.2779 9.2779 9.4286 9.4286 9.5617 9.5617 10.4758 10.4758 10.5796 10.5796 10.9090 10.9090 11.2871 11.2871 11.7349 11.7349 12.1035 12.1036 12.4841 12.4841 12.8147 12.8147 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 0.9977 0.9977 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 0.1777 ( 9997 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8295 -30.8295 -30.8146 -30.8146 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9072 -11.9072 -11.8584 -11.8584 -10.5429 -10.5429 -10.4949 -10.4949 -10.4192 -10.4192 -10.3638 -10.3638 3.6476 3.6476 3.9567 3.9567 7.6665 7.6665 7.7976 7.7976 8.6681 8.6681 9.2779 9.2779 9.4286 9.4286 9.5617 9.5617 10.4758 10.4758 10.5796 10.5796 10.9090 10.9090 11.2871 11.2871 11.7350 11.7350 12.1036 12.1036 12.4841 12.4841 12.8147 12.8147 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 0.9977 0.9977 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 0.1777 ( 9997 PWs) bands (ev): -45.6411 -45.6411 -45.5970 -45.5970 -30.8295 -30.8295 -30.8146 -30.8146 -22.3672 -22.3672 -22.2857 -22.2857 -21.7562 -21.7562 -21.6916 -21.6916 -21.6420 -21.6420 -21.5117 -21.5117 -11.9072 -11.9072 -11.8584 -11.8584 -10.5429 -10.5429 -10.4949 -10.4949 -10.4192 -10.4192 -10.3638 -10.3638 3.6476 3.6476 3.9567 3.9567 7.6665 7.6665 7.7976 7.7976 8.6681 8.6681 9.2779 9.2779 9.4286 9.4286 9.5617 9.5617 10.4758 10.4758 10.5796 10.5796 10.9090 10.9090 11.2871 11.2871 11.7349 11.7350 12.1036 12.1036 12.4841 12.4841 12.8147 12.8147 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 0.9977 0.9977 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 0.1777 ( 9988 PWs) bands (ev): -45.6190 -45.6190 -45.6190 -45.6190 -30.8206 -30.8206 -30.8206 -30.8206 -22.3270 -22.3270 -22.3264 -22.3264 -21.7306 -21.7306 -21.7290 -21.7290 -21.5744 -21.5744 -21.5734 -21.5734 -11.8921 -11.8921 -11.8907 -11.8907 -10.5534 -10.5534 -10.5085 -10.5085 -10.4168 -10.4168 -10.3724 -10.3724 4.0655 4.0655 4.0674 4.0674 7.3755 7.3755 7.3826 7.3826 9.0373 9.0373 9.0469 9.0469 9.5347 9.5347 9.5354 9.5354 10.5159 10.5159 10.5291 10.5291 11.2227 11.2227 11.2235 11.2235 11.7336 11.7336 11.7344 11.7344 12.5452 12.5452 12.5455 12.5455 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 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 ( 10029 PWs) bands (ev): -45.6315 -45.6315 -45.6060 -45.6060 -30.8235 -30.8235 -30.8151 -30.8151 -22.3681 -22.3681 -22.3176 -22.3176 -21.7738 -21.7738 -21.7424 -21.7424 -21.5685 -21.5685 -21.4909 -21.4909 -11.9094 -11.9094 -11.8812 -11.8812 -10.5578 -10.5578 -10.4928 -10.4928 -10.4513 -10.4513 -10.3812 -10.3812 3.7956 3.7956 4.1441 4.1441 7.9953 7.9953 8.4387 8.4387 8.5182 8.5182 8.6674 8.6674 9.3073 9.3073 9.5228 9.5228 10.4130 10.4130 10.4591 10.4591 10.7506 10.7506 11.0218 11.0218 11.3664 11.3664 11.7315 11.7315 12.7136 12.7136 12.9317 12.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0972 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1777 ( 9985 PWs) bands (ev): -45.6315 -45.6315 -45.6060 -45.6060 -30.8236 -30.8236 -30.8150 -30.8150 -22.3681 -22.3681 -22.3176 -22.3176 -21.7738 -21.7738 -21.7424 -21.7424 -21.5685 -21.5685 -21.4909 -21.4909 -11.9092 -11.9092 -11.8813 -11.8813 -10.5576 -10.5576 -10.4932 -10.4932 -10.4506 -10.4506 -10.3818 -10.3818 3.8905 3.8905 4.0674 4.0674 7.6230 7.6230 8.3776 8.3776 8.4742 8.4742 9.2303 9.2303 9.3127 9.3127 9.3423 9.3423 10.4993 10.4993 10.5647 10.5647 10.9417 10.9417 10.9710 10.9710 11.3995 11.3995 11.5464 11.5464 12.8646 12.8646 13.0963 13.0964 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 0.9749 0.9749 0.8184 0.8184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1777 ( 9985 PWs) bands (ev): -45.6315 -45.6315 -45.6060 -45.6060 -30.8236 -30.8236 -30.8150 -30.8150 -22.3681 -22.3681 -22.3176 -22.3176 -21.7738 -21.7738 -21.7424 -21.7424 -21.5685 -21.5685 -21.4909 -21.4909 -11.9092 -11.9092 -11.8813 -11.8813 -10.5576 -10.5576 -10.4932 -10.4932 -10.4506 -10.4506 -10.3818 -10.3818 3.8905 3.8905 4.0675 4.0675 7.6230 7.6230 8.3776 8.3776 8.4742 8.4742 9.2303 9.2303 9.3126 9.3126 9.3423 9.3423 10.4993 10.4993 10.5647 10.5647 10.9417 10.9417 10.9710 10.9710 11.3995 11.3995 11.5464 11.5464 12.8646 12.8646 13.0963 13.0965 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 0.9749 0.9749 0.8184 0.8184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1777 ( 9980 PWs) bands (ev): -45.6186 -45.6186 -45.6186 -45.6186 -30.8179 -30.8179 -30.8179 -30.8179 -22.3513 -22.3513 -22.3508 -22.3508 -21.7707 -21.7707 -21.7697 -21.7697 -21.5113 -21.5113 -21.5109 -21.5109 -11.9027 -11.9027 -11.9013 -11.9013 -10.5621 -10.5621 -10.5103 -10.5103 -10.4459 -10.4459 -10.3945 -10.3945 4.0670 4.0670 4.0688 4.0688 7.8082 7.8082 7.8154 7.8154 9.0678 9.0678 9.0761 9.0761 9.3933 9.3933 9.4041 9.4041 10.5455 10.5455 10.5696 10.5696 10.8439 10.8439 10.8467 10.8467 11.3160 11.3160 11.3223 11.3223 12.8793 12.8793 12.8796 12.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9915 ev ! total energy = -420.89159925 Ry Harris-Foulkes estimate = -420.89159925 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.19311796 Ry hartree contribution = 95.39532391 Ry xc contribution = -76.87455063 Ry ewald contribution = -283.21900472 Ry smearing contrib. (-TS) = -0.00024984 Ry convergence has been achieved in 10 iterations Writing output data file YTiSi.save init_run : 2.56s CPU 2.63s WALL ( 1 calls) electrons : 111.56s CPU 112.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 98.14s CPU 99.23s WALL ( 11 calls) sum_band : 12.33s CPU 12.41s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.10s CPU 1.13s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.46s WALL ( 782 calls) cegterg : 91.94s CPU 92.88s WALL ( 374 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.67s WALL ( 374 calls) addusdens : 0.68s CPU 0.69s WALL ( 11 calls) Called by *egterg: h_psi : 58.86s CPU 59.35s WALL ( 2306 calls) s_psi : 3.65s CPU 3.69s WALL ( 2306 calls) g_psi : 0.20s CPU 0.17s WALL ( 1898 calls) cdiaghg : 18.70s CPU 18.94s WALL ( 2238 calls) cegterg:over : 4.03s CPU 4.10s WALL ( 1898 calls) cegterg:upda : 4.07s CPU 4.22s WALL ( 1898 calls) cegterg:last : 1.37s CPU 1.35s WALL ( 408 calls) cdiaghg:chol : 1.10s CPU 1.12s WALL ( 2238 calls) cdiaghg:inve : 0.73s CPU 0.73s WALL ( 2238 calls) cdiaghg:para : 1.24s CPU 1.23s WALL ( 4476 calls) Called by h_psi: h_psi:vloc : 49.39s CPU 50.01s WALL ( 2306 calls) h_psi:vnl : 9.22s CPU 9.08s WALL ( 2306 calls) add_vuspsi : 4.89s CPU 4.85s WALL ( 2306 calls) General routines calbec : 5.57s CPU 5.49s WALL ( 2680 calls) fft : 0.07s CPU 0.07s WALL ( 211 calls) fftw : 54.58s CPU 55.15s WALL ( 346196 calls) Parallel routines fft_scatter : 18.07s CPU 18.54s WALL ( 346407 calls) PWSCF : 1m59.24s CPU 2m 2.85s WALL This run was terminated on: 21:16:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=