Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:19 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 1895 1895 269 Max 36 36 10 1902 1902 282 Sum 2537 2537 697 136633 136633 19811 bravais-lattice index = 14 lattice parameter (alat) = 12.6271 a.u. unit-cell volume = 2859.1036 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.627149 celldm(2)= 1.000000 celldm(3)= 1.420084 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 1.420084 ) 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 0.704184 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2347279), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.2347279), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.2347279), wk = 0.0416667 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.2347279), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 -0.5000000 0.2347279), wk = 0.0833333 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2347279), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.0000000 -0.2347279), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 -0.2347279), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.2347279), wk = 0.0833333 k( 19) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 20) = ( -0.5000000 0.2500000 -0.2347279), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 20) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 136633 G-vectors FFT dimensions: ( 60, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 494, 120) NL pseudopotentials 2.17 Mb ( 247, 576) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1902) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 494, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 2.11 Mb ( 576, 2, 120) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.99465, renormalised to 100.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 1.6 total cpu time spent up to now is 45.9 secs total energy = -327.55591300 Ry Harris-Foulkes estimate = -328.00174678 Ry estimated scf accuracy < 0.76288411 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 4.7 total cpu time spent up to now is 69.2 secs total energy = -327.45583479 Ry Harris-Foulkes estimate = -328.04200016 Ry estimated scf accuracy < 1.33034928 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 4.2 total cpu time spent up to now is 90.3 secs total energy = -327.74967900 Ry Harris-Foulkes estimate = -327.87676438 Ry estimated scf accuracy < 0.35020641 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 3.9 total cpu time spent up to now is 109.5 secs total energy = -327.80347769 Ry Harris-Foulkes estimate = -327.81761237 Ry estimated scf accuracy < 0.03136821 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 5.5 total cpu time spent up to now is 131.8 secs total energy = -327.81052317 Ry Harris-Foulkes estimate = -327.81164668 Ry estimated scf accuracy < 0.00265561 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 7.5 total cpu time spent up to now is 157.5 secs total energy = -327.81129559 Ry Harris-Foulkes estimate = -327.81134106 Ry estimated scf accuracy < 0.00011946 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 177.0 secs total energy = -327.81132806 Ry Harris-Foulkes estimate = -327.81133487 Ry estimated scf accuracy < 0.00001769 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.7 total cpu time spent up to now is 194.8 secs total energy = -327.81133075 Ry Harris-Foulkes estimate = -327.81133192 Ry estimated scf accuracy < 0.00000325 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 213.3 secs total energy = -327.81133141 Ry Harris-Foulkes estimate = -327.81133161 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 233.6 secs total energy = -327.81133153 Ry Harris-Foulkes estimate = -327.81133162 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 250.2 secs total energy = -327.81133156 Ry Harris-Foulkes estimate = -327.81133157 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 269.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17105 PWs) bands (ev): -11.8459 -11.8459 -11.6200 -11.6200 -10.5373 -10.5373 -10.5332 -10.5332 -8.8335 -8.8335 -8.5018 -8.5018 -8.4820 -8.4820 -8.4791 -8.4791 -8.3607 -8.3607 -8.2554 -8.2554 -8.2329 -8.2329 -8.2240 -8.2240 -5.7092 -5.7092 -5.0946 -5.0946 -3.2827 -3.2827 -3.2813 -3.2813 -1.8991 -1.8991 -1.5626 -1.5626 -1.1207 -1.1207 -1.1094 -1.1094 -0.9242 -0.9242 -0.8391 -0.8391 -0.8205 -0.8205 -0.7437 -0.7437 -0.7415 -0.7415 -0.2701 -0.2701 0.0370 0.0370 1.1915 1.1915 1.2770 1.2770 1.5714 1.5714 1.7634 1.7634 1.7797 1.7797 1.8547 1.8547 1.8730 1.8730 2.0003 2.0003 2.0186 2.0186 2.0300 2.0300 2.1049 2.1049 2.1121 2.1121 2.2665 2.2665 2.4012 2.4012 2.4163 2.4163 2.4994 2.4994 2.9606 2.9606 2.9807 2.9807 3.0991 3.0991 3.2808 3.2808 3.5438 3.5438 4.0666 4.0666 4.0899 4.0899 6.0484 6.0484 6.0557 6.0557 6.0985 6.0985 6.4766 6.4766 6.8520 6.8520 7.2145 7.2145 7.4445 7.4445 7.5046 7.5046 7.5332 7.5334 7.6631 7.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2347 ( 17064 PWs) bands (ev): -11.7940 -11.7940 -11.6815 -11.6815 -10.5347 -10.5347 -10.5326 -10.5326 -8.7289 -8.7289 -8.5375 -8.5375 -8.5370 -8.5370 -8.5059 -8.5059 -8.4290 -8.4290 -8.2931 -8.2931 -8.1659 -8.1659 -8.1624 -8.1624 -5.5571 -5.5571 -5.2502 -5.2502 -3.3467 -3.3467 -3.3460 -3.3460 -1.8079 -1.8079 -1.4306 -1.4306 -1.3247 -1.3247 -1.1832 -1.1832 -1.1790 -1.1790 -0.9689 -0.9689 -0.6074 -0.6074 -0.4607 -0.4607 -0.4546 -0.4546 -0.4405 -0.4405 0.4304 0.4304 0.9127 0.9127 1.4029 1.4029 1.4103 1.4103 1.6306 1.6306 1.6668 1.6668 1.7989 1.7989 1.8429 1.8429 1.8797 1.8797 1.8844 1.8844 2.2302 2.2302 2.2488 2.2488 2.3358 2.3358 2.3393 2.3393 2.5399 2.5399 2.5465 2.5465 2.6060 2.6060 2.6197 2.6197 3.0887 3.0887 3.0999 3.0999 3.1807 3.1807 3.5867 3.5867 3.7654 3.7654 3.7815 3.7815 6.1408 6.1408 6.3596 6.3596 6.3985 6.3985 6.4211 6.4211 6.7162 6.7162 7.0117 7.0117 7.0484 7.0484 7.1516 7.1516 7.4196 7.4196 7.5553 7.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 17056 PWs) bands (ev): -11.7921 -11.7921 -11.5980 -11.5980 -10.6720 -10.6720 -10.5319 -10.5319 -8.7700 -8.7700 -8.5995 -8.5995 -8.5058 -8.5058 -8.4219 -8.4219 -8.3654 -8.3654 -8.2620 -8.2620 -8.2490 -8.2490 -8.2074 -8.2074 -5.5518 -5.5518 -5.0443 -5.0443 -3.3505 -3.3505 -3.2757 -3.2757 -1.8870 -1.8870 -1.5285 -1.5285 -1.2092 -1.2092 -1.1332 -1.1332 -1.1188 -1.1188 -0.9550 -0.9550 -0.7420 -0.7420 -0.6043 -0.6043 -0.4207 -0.4207 -0.3036 -0.3036 0.0496 0.0496 0.8234 0.8234 1.3790 1.3790 1.4433 1.4433 1.6451 1.6451 1.7001 1.7001 1.7656 1.7656 1.8070 1.8070 1.9243 1.9243 1.9915 1.9915 2.0412 2.0412 2.0859 2.0859 2.1303 2.1303 2.2950 2.2950 2.4348 2.4348 2.5945 2.5945 2.7015 2.7015 2.8275 2.8275 3.1671 3.1671 3.2627 3.2627 3.3355 3.3355 3.6466 3.6466 3.8346 3.8346 4.0781 4.0781 5.9275 5.9275 6.1407 6.1407 6.1693 6.1693 6.3731 6.3731 6.8259 6.8259 6.9318 6.9318 7.3258 7.3258 7.5191 7.5191 7.5629 7.5629 7.6338 7.6338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2347 ( 17058 PWs) bands (ev): -11.7549 -11.7549 -11.6382 -11.6382 -10.6784 -10.6784 -10.5308 -10.5308 -8.7188 -8.7188 -8.6240 -8.6240 -8.5148 -8.5148 -8.4751 -8.4751 -8.3743 -8.3743 -8.2985 -8.2985 -8.1891 -8.1891 -8.1624 -8.1624 -5.4573 -5.4573 -5.1582 -5.1582 -3.3999 -3.3999 -3.3368 -3.3368 -1.8177 -1.8177 -1.4886 -1.4886 -1.3611 -1.3611 -1.2028 -1.2028 -1.1512 -1.1512 -0.8354 -0.8354 -0.7807 -0.7807 -0.5084 -0.5084 -0.3334 -0.3334 -0.2834 -0.2834 0.4147 0.4147 0.7499 0.7499 1.2007 1.2007 1.4488 1.4488 1.4971 1.4971 1.6813 1.6813 1.7615 1.7615 1.7954 1.7954 1.8496 1.8496 1.9251 1.9251 2.1517 2.1517 2.2161 2.2161 2.3515 2.3515 2.4189 2.4189 2.5249 2.5249 2.5702 2.5702 2.6578 2.6578 2.7514 2.7514 2.9541 2.9541 3.2013 3.2013 3.4237 3.4237 3.6082 3.6082 3.6847 3.6847 3.7626 3.7626 6.0584 6.0584 6.2951 6.2951 6.4060 6.4060 6.4518 6.4518 6.6497 6.6497 6.8788 6.8788 7.0655 7.0655 7.2617 7.2617 7.5098 7.5098 7.6398 7.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 17064 PWs) bands (ev): -11.7403 -11.7403 -11.5542 -11.5542 -10.8246 -10.8246 -10.5285 -10.5285 -8.6538 -8.6538 -8.6386 -8.6386 -8.5376 -8.5376 -8.5304 -8.5304 -8.2883 -8.2883 -8.2783 -8.2783 -8.2769 -8.2769 -8.1914 -8.1914 -5.3949 -5.3949 -4.9797 -4.9797 -3.4164 -3.4164 -3.2791 -3.2791 -1.6988 -1.6988 -1.4894 -1.4894 -1.4644 -1.4644 -1.2829 -1.2829 -1.1567 -1.1567 -1.0279 -1.0279 -0.7046 -0.7046 -0.4049 -0.4049 -0.2998 -0.2998 -0.2766 -0.2766 0.0480 0.0480 0.4673 0.4673 1.4578 1.4578 1.5587 1.5587 1.5705 1.5705 1.6162 1.6162 1.7014 1.7014 1.7611 1.7611 1.8562 1.8562 1.9673 1.9673 2.0243 2.0243 2.2131 2.2131 2.2204 2.2204 2.2813 2.2813 2.2956 2.2956 2.7581 2.7581 2.8342 2.8342 3.0704 3.0704 3.1030 3.1030 3.2674 3.2674 3.3803 3.3803 3.3823 3.3823 3.7179 3.7179 4.0699 4.0699 5.9963 5.9963 6.0803 6.0803 6.2217 6.2217 6.3318 6.3318 6.7631 6.7631 6.9990 6.9990 7.0283 7.0283 7.5773 7.5773 7.6035 7.6035 7.6711 7.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2347 ( 17092 PWs) bands (ev): -11.7321 -11.7321 -11.5534 -11.5534 -10.8440 -10.8440 -10.5280 -10.5280 -8.6951 -8.6951 -8.6847 -8.6847 -8.4920 -8.4920 -8.4503 -8.4503 -8.3473 -8.3473 -8.3167 -8.3167 -8.2111 -8.2111 -8.1611 -8.1611 -5.3998 -5.3998 -5.0059 -5.0059 -3.4522 -3.4522 -3.3294 -3.3294 -1.7641 -1.7641 -1.5236 -1.5236 -1.3781 -1.3781 -1.2155 -1.2155 -1.1735 -1.1735 -1.0782 -1.0782 -0.7021 -0.7021 -0.5670 -0.5670 -0.2239 -0.2239 -0.0915 -0.0915 0.3135 0.3135 0.6113 0.6113 1.2270 1.2270 1.4341 1.4341 1.5667 1.5667 1.6151 1.6151 1.6654 1.6654 1.8429 1.8429 1.8666 1.8666 2.0149 2.0149 2.0658 2.0658 2.1077 2.1077 2.3258 2.3258 2.3870 2.3870 2.5216 2.5216 2.6365 2.6365 2.7802 2.7802 2.8136 2.8136 2.9834 2.9834 3.1152 3.1152 3.3329 3.3329 3.5357 3.5357 3.7147 3.7147 3.8804 3.8804 5.9094 5.9094 6.2935 6.2935 6.3692 6.3692 6.5333 6.5333 6.5938 6.5938 6.8785 6.8785 7.0676 7.0676 7.4764 7.4764 7.4918 7.4918 7.6821 7.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 17042 PWs) bands (ev): -11.7257 -11.7257 -11.5852 -11.5852 -10.7206 -10.7206 -10.6196 -10.6196 -8.7093 -8.7093 -8.6766 -8.6766 -8.4419 -8.4419 -8.4361 -8.4361 -8.3540 -8.3540 -8.2886 -8.2886 -8.2490 -8.2490 -8.2375 -8.2375 -5.3732 -5.3732 -5.0111 -5.0111 -3.3861 -3.3861 -3.2798 -3.2798 -1.8764 -1.8764 -1.4857 -1.4857 -1.4023 -1.4023 -1.1584 -1.1584 -1.0676 -1.0676 -0.9284 -0.9284 -0.8069 -0.8069 -0.5724 -0.5724 -0.3400 -0.3400 -0.2138 -0.2138 0.0583 0.0583 0.7476 0.7476 0.9801 0.9801 1.4443 1.4443 1.5504 1.5504 1.6499 1.6499 1.6806 1.6806 1.7891 1.7891 1.8864 1.8864 1.9534 1.9534 1.9947 1.9947 2.2304 2.2304 2.2499 2.2499 2.3486 2.3486 2.4477 2.4477 2.7077 2.7077 2.7856 2.7856 3.1435 3.1435 3.1887 3.1887 3.2444 3.2444 3.3747 3.3747 3.6567 3.6567 3.8018 3.8018 3.8721 3.8721 5.8999 5.8999 6.0897 6.0897 6.2779 6.2779 6.3094 6.3094 6.8328 6.8328 6.9387 6.9387 6.9913 6.9913 7.4452 7.4452 7.5011 7.5011 7.6695 7.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2347 ( 17073 PWs) bands (ev): -11.6904 -11.6904 -11.6200 -11.6200 -10.6997 -10.6997 -10.6499 -10.6499 -8.7225 -8.7225 -8.6176 -8.6176 -8.5665 -8.5665 -8.4295 -8.4295 -8.3811 -8.3811 -8.2711 -8.2711 -8.1915 -8.1915 -8.1769 -8.1769 -5.2989 -5.2989 -5.1163 -5.1163 -3.4257 -3.4257 -3.3590 -3.3590 -1.8425 -1.8425 -1.6238 -1.6238 -1.3245 -1.3245 -1.2184 -1.2184 -1.0602 -1.0602 -0.7848 -0.7848 -0.6895 -0.6895 -0.4983 -0.4983 -0.4384 -0.4384 -0.2135 -0.2135 0.4055 0.4055 0.6400 0.6400 0.9723 0.9723 1.3098 1.3098 1.5247 1.5247 1.5619 1.5619 1.7454 1.7454 1.7863 1.7863 1.8356 1.8356 1.9583 1.9583 2.1410 2.1410 2.2573 2.2573 2.3060 2.3060 2.3785 2.3785 2.5255 2.5255 2.7009 2.7009 2.7548 2.7548 2.8685 2.8685 3.1128 3.1128 3.2915 3.2915 3.4343 3.4343 3.5639 3.5639 3.6473 3.6473 3.7127 3.7127 6.0653 6.0653 6.2295 6.2295 6.3785 6.3785 6.4417 6.4417 6.6311 6.6311 6.7750 6.7750 7.0494 7.0494 7.3632 7.3632 7.5585 7.5585 7.5959 7.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 17090 PWs) bands (ev): -11.6586 -11.6586 -11.5502 -11.5502 -10.8591 -10.8591 -10.6365 -10.6365 -8.7195 -8.7195 -8.5945 -8.5945 -8.5146 -8.5146 -8.4336 -8.4336 -8.3146 -8.3146 -8.2961 -8.2961 -8.2769 -8.2769 -8.2580 -8.2580 -5.1891 -5.1891 -4.9636 -4.9636 -3.4738 -3.4738 -3.2398 -3.2398 -1.7119 -1.7119 -1.5676 -1.5676 -1.4261 -1.4261 -1.2593 -1.2593 -1.2518 -1.2518 -0.9579 -0.9579 -0.8121 -0.8121 -0.4856 -0.4856 -0.2506 -0.2506 -0.1925 -0.1925 0.1510 0.1510 0.4480 0.4480 0.9133 0.9133 1.3984 1.3984 1.5361 1.5361 1.5770 1.5770 1.6480 1.6480 1.8259 1.8259 1.9709 1.9709 2.0781 2.0781 2.0860 2.0860 2.1582 2.1582 2.2056 2.2056 2.3307 2.3307 2.5001 2.5001 2.8973 2.8973 2.9710 2.9710 3.0784 3.0784 3.2253 3.2253 3.3209 3.3209 3.3625 3.3625 3.4163 3.4163 3.6977 3.6977 3.8319 3.8319 5.8233 5.8233 6.1112 6.1112 6.2979 6.2979 6.4078 6.4078 6.6834 6.6834 6.9756 6.9756 6.9943 6.9943 7.2491 7.2491 7.6220 7.6220 7.7961 7.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2347 ( 17062 PWs) bands (ev): -11.6526 -11.6526 -11.5495 -11.5495 -10.8489 -10.8489 -10.6628 -10.6628 -8.7229 -8.7229 -8.6429 -8.6429 -8.5277 -8.5277 -8.4838 -8.4838 -8.3191 -8.3191 -8.2785 -8.2785 -8.2081 -8.2081 -8.1774 -8.1774 -5.2021 -5.2021 -4.9919 -4.9919 -3.4831 -3.4831 -3.3548 -3.3548 -1.7886 -1.7886 -1.7245 -1.7245 -1.3284 -1.3284 -1.1887 -1.1887 -1.1034 -1.1034 -0.9309 -0.9309 -0.6025 -0.6025 -0.5173 -0.5173 -0.3794 -0.3794 -0.1212 -0.1212 0.3265 0.3265 0.5099 0.5099 0.8847 0.8847 1.3115 1.3115 1.5591 1.5591 1.5796 1.5796 1.6776 1.6776 1.7371 1.7371 1.9113 1.9113 2.0065 2.0065 2.0789 2.0789 2.1823 2.1823 2.3031 2.3031 2.3603 2.3603 2.5858 2.5858 2.8056 2.8056 2.8823 2.8823 2.9738 2.9738 3.0971 3.0971 3.1697 3.1697 3.4194 3.4194 3.5184 3.5184 3.5900 3.5900 3.7869 3.7869 5.9273 5.9273 6.2935 6.2935 6.3617 6.3617 6.4838 6.4838 6.5517 6.5517 6.7171 6.7171 7.1828 7.1828 7.4291 7.4291 7.5941 7.5941 7.6860 7.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 17048 PWs) bands (ev): -11.5474 -11.5474 -11.5448 -11.5448 -10.9599 -10.9599 -10.7051 -10.7051 -8.7651 -8.7651 -8.4878 -8.4878 -8.4797 -8.4797 -8.3837 -8.3837 -8.3410 -8.3410 -8.3362 -8.3362 -8.3164 -8.3164 -8.3136 -8.3136 -4.9518 -4.9518 -4.9449 -4.9449 -3.5963 -3.5963 -3.1445 -3.1445 -1.6530 -1.6530 -1.6491 -1.6491 -1.2947 -1.2947 -1.2892 -1.2892 -1.2090 -1.2090 -1.2015 -1.2015 -1.0873 -1.0873 -0.2578 -0.2578 -0.2376 -0.2376 -0.2192 -0.2192 0.3195 0.3195 0.3366 0.3366 0.6098 0.6098 1.2969 1.2969 1.4426 1.4426 1.6435 1.6435 1.6510 1.6510 2.0468 2.0468 2.0602 2.0602 2.0629 2.0629 2.0741 2.0741 2.1575 2.1575 2.2055 2.2055 2.4094 2.4094 2.5917 2.5917 2.9942 2.9942 3.0029 3.0029 3.0626 3.0626 3.2828 3.2828 3.3268 3.3268 3.3967 3.3967 3.4075 3.4075 3.6218 3.6218 3.6273 3.6273 5.6263 5.6263 6.2403 6.2403 6.2764 6.2764 6.4660 6.4660 6.6405 6.6405 6.8093 6.8093 7.0762 7.0762 7.4392 7.4392 7.4849 7.4849 8.0172 8.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2347 ( 17048 PWs) bands (ev): -11.5463 -11.5463 -11.5450 -11.5450 -10.9010 -10.9010 -10.7740 -10.7740 -8.7345 -8.7345 -8.5752 -8.5752 -8.5584 -8.5584 -8.5556 -8.5556 -8.2802 -8.2802 -8.2298 -8.2298 -8.2297 -8.2297 -8.2028 -8.2028 -4.9793 -4.9793 -4.9759 -4.9759 -3.5632 -3.5632 -3.3422 -3.3422 -1.7917 -1.7917 -1.7900 -1.7900 -1.3150 -1.3150 -1.2536 -1.2536 -0.9182 -0.9182 -0.9119 -0.9119 -0.8855 -0.8855 -0.3073 -0.3073 -0.2977 -0.2977 -0.2347 -0.2347 0.2941 0.2941 0.3907 0.3907 0.6731 0.6731 1.3169 1.3169 1.6155 1.6155 1.6473 1.6473 1.6534 1.6534 1.7087 1.7087 1.9040 1.9040 1.9090 1.9090 2.1956 2.1956 2.1991 2.1991 2.2213 2.2213 2.3104 2.3104 2.7484 2.7484 2.9612 2.9612 2.9706 2.9706 2.9948 2.9948 3.2225 3.2225 3.2272 3.2272 3.2964 3.2964 3.2979 3.2979 3.6916 3.6916 3.6982 3.6982 5.8094 5.8094 6.2748 6.2748 6.4545 6.4545 6.4849 6.4849 6.5557 6.5557 6.5764 6.5764 7.4386 7.4386 7.4606 7.4606 7.5639 7.5639 7.8195 7.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 17056 PWs) bands (ev): -11.7921 -11.7921 -11.5980 -11.5980 -10.6720 -10.6720 -10.5319 -10.5319 -8.7700 -8.7700 -8.5995 -8.5995 -8.5058 -8.5058 -8.4219 -8.4219 -8.3654 -8.3654 -8.2620 -8.2620 -8.2490 -8.2490 -8.2074 -8.2074 -5.5518 -5.5518 -5.0443 -5.0443 -3.3505 -3.3505 -3.2757 -3.2757 -1.8870 -1.8870 -1.5285 -1.5285 -1.2092 -1.2092 -1.1332 -1.1332 -1.1188 -1.1188 -0.9550 -0.9550 -0.7420 -0.7420 -0.6043 -0.6043 -0.4207 -0.4207 -0.3036 -0.3036 0.0496 0.0496 0.8234 0.8234 1.3790 1.3790 1.4433 1.4433 1.6452 1.6452 1.7001 1.7001 1.7656 1.7656 1.8070 1.8070 1.9243 1.9243 1.9915 1.9915 2.0412 2.0412 2.0859 2.0859 2.1303 2.1303 2.2950 2.2950 2.4348 2.4348 2.5945 2.5945 2.7015 2.7015 2.8275 2.8275 3.1671 3.1671 3.2627 3.2627 3.3355 3.3355 3.6466 3.6466 3.8346 3.8346 4.0781 4.0781 5.9275 5.9275 6.1407 6.1407 6.1693 6.1693 6.3731 6.3731 6.8259 6.8259 6.9318 6.9318 7.3258 7.3258 7.5191 7.5191 7.5629 7.5629 7.6338 7.6338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2347 ( 17058 PWs) bands (ev): -11.7549 -11.7549 -11.6382 -11.6382 -10.6784 -10.6784 -10.5308 -10.5308 -8.7188 -8.7188 -8.6240 -8.6240 -8.5148 -8.5148 -8.4751 -8.4751 -8.3743 -8.3743 -8.2985 -8.2985 -8.1891 -8.1891 -8.1624 -8.1624 -5.4574 -5.4574 -5.1581 -5.1581 -3.3999 -3.3999 -3.3368 -3.3368 -1.8177 -1.8177 -1.4886 -1.4886 -1.3611 -1.3611 -1.2028 -1.2028 -1.1512 -1.1512 -0.8354 -0.8354 -0.7807 -0.7807 -0.5084 -0.5084 -0.3334 -0.3334 -0.2834 -0.2834 0.4147 0.4147 0.7499 0.7499 1.2007 1.2007 1.4487 1.4487 1.4971 1.4971 1.6813 1.6813 1.7615 1.7615 1.7954 1.7954 1.8496 1.8496 1.9251 1.9251 2.1517 2.1517 2.2161 2.2161 2.3515 2.3515 2.4189 2.4189 2.5249 2.5249 2.5702 2.5702 2.6578 2.6578 2.7514 2.7514 2.9541 2.9541 3.2013 3.2013 3.4236 3.4236 3.6082 3.6082 3.6847 3.6847 3.7626 3.7626 6.0584 6.0584 6.2951 6.2951 6.4060 6.4060 6.4518 6.4518 6.6497 6.6497 6.8788 6.8788 7.0655 7.0655 7.2617 7.2617 7.5098 7.5098 7.6399 7.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 17064 PWs) bands (ev): -11.7403 -11.7403 -11.5542 -11.5542 -10.8246 -10.8246 -10.5285 -10.5285 -8.6538 -8.6538 -8.6386 -8.6386 -8.5376 -8.5376 -8.5303 -8.5303 -8.2884 -8.2884 -8.2783 -8.2783 -8.2770 -8.2770 -8.1914 -8.1914 -5.3949 -5.3949 -4.9797 -4.9797 -3.4164 -3.4164 -3.2791 -3.2791 -1.6988 -1.6988 -1.4894 -1.4894 -1.4644 -1.4644 -1.2829 -1.2829 -1.1567 -1.1567 -1.0279 -1.0279 -0.7046 -0.7046 -0.4049 -0.4049 -0.2998 -0.2998 -0.2766 -0.2766 0.0480 0.0480 0.4672 0.4672 1.4578 1.4578 1.5587 1.5587 1.5705 1.5705 1.6162 1.6162 1.7014 1.7014 1.7611 1.7611 1.8562 1.8562 1.9673 1.9673 2.0243 2.0243 2.2131 2.2131 2.2204 2.2204 2.2813 2.2813 2.2956 2.2956 2.7581 2.7581 2.8342 2.8342 3.0704 3.0704 3.1029 3.1029 3.2674 3.2674 3.3803 3.3803 3.3823 3.3823 3.7178 3.7178 4.0699 4.0699 5.9963 5.9963 6.0803 6.0803 6.2217 6.2217 6.3318 6.3318 6.7631 6.7631 6.9990 6.9990 7.0284 7.0284 7.5773 7.5773 7.6034 7.6034 7.6711 7.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2347 ( 17092 PWs) bands (ev): -11.7321 -11.7321 -11.5534 -11.5534 -10.8441 -10.8441 -10.5280 -10.5280 -8.6951 -8.6951 -8.6847 -8.6847 -8.4919 -8.4919 -8.4503 -8.4503 -8.3473 -8.3473 -8.3167 -8.3167 -8.2111 -8.2111 -8.1611 -8.1611 -5.3998 -5.3998 -5.0059 -5.0059 -3.4522 -3.4522 -3.3294 -3.3294 -1.7641 -1.7641 -1.5236 -1.5236 -1.3781 -1.3781 -1.2155 -1.2155 -1.1735 -1.1735 -1.0782 -1.0782 -0.7021 -0.7021 -0.5670 -0.5670 -0.2239 -0.2239 -0.0915 -0.0915 0.3135 0.3135 0.6113 0.6113 1.2270 1.2270 1.4341 1.4341 1.5667 1.5667 1.6151 1.6151 1.6654 1.6654 1.8429 1.8429 1.8666 1.8666 2.0149 2.0149 2.0658 2.0658 2.1077 2.1077 2.3258 2.3258 2.3870 2.3870 2.5216 2.5216 2.6366 2.6366 2.7802 2.7802 2.8136 2.8136 2.9834 2.9834 3.1152 3.1152 3.3329 3.3329 3.5357 3.5357 3.7147 3.7147 3.8804 3.8804 5.9094 5.9094 6.2935 6.2935 6.3692 6.3692 6.5333 6.5333 6.5938 6.5938 6.8785 6.8785 7.0676 7.0676 7.4764 7.4764 7.4918 7.4918 7.6821 7.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500-0.0000 ( 17042 PWs) bands (ev): -11.7257 -11.7257 -11.5852 -11.5852 -10.7206 -10.7206 -10.6196 -10.6196 -8.7093 -8.7093 -8.6766 -8.6766 -8.4419 -8.4419 -8.4361 -8.4361 -8.3540 -8.3540 -8.2886 -8.2886 -8.2490 -8.2490 -8.2374 -8.2374 -5.3732 -5.3732 -5.0111 -5.0111 -3.3861 -3.3861 -3.2798 -3.2798 -1.8764 -1.8764 -1.4857 -1.4857 -1.4023 -1.4023 -1.1585 -1.1585 -1.0676 -1.0676 -0.9284 -0.9284 -0.8069 -0.8069 -0.5724 -0.5724 -0.3400 -0.3400 -0.2138 -0.2138 0.0583 0.0583 0.7476 0.7476 0.9801 0.9801 1.4443 1.4443 1.5504 1.5504 1.6500 1.6500 1.6805 1.6805 1.7891 1.7891 1.8863 1.8863 1.9534 1.9534 1.9947 1.9947 2.2304 2.2304 2.2499 2.2499 2.3486 2.3486 2.4477 2.4477 2.7077 2.7077 2.7856 2.7856 3.1435 3.1435 3.1887 3.1887 3.2445 3.2445 3.3747 3.3747 3.6567 3.6567 3.8018 3.8018 3.8721 3.8721 5.8999 5.8999 6.0897 6.0897 6.2779 6.2779 6.3094 6.3094 6.8328 6.8328 6.9387 6.9387 6.9913 6.9913 7.4452 7.4452 7.5011 7.5011 7.6695 7.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.2347 ( 17073 PWs) bands (ev): -11.6904 -11.6904 -11.6200 -11.6200 -10.6997 -10.6997 -10.6499 -10.6499 -8.7225 -8.7225 -8.6176 -8.6176 -8.5665 -8.5665 -8.4295 -8.4295 -8.3811 -8.3811 -8.2711 -8.2711 -8.1915 -8.1915 -8.1769 -8.1769 -5.2989 -5.2989 -5.1163 -5.1163 -3.4257 -3.4257 -3.3589 -3.3589 -1.8425 -1.8425 -1.6238 -1.6238 -1.3245 -1.3245 -1.2184 -1.2184 -1.0602 -1.0602 -0.7848 -0.7848 -0.6895 -0.6895 -0.4983 -0.4983 -0.4384 -0.4384 -0.2135 -0.2135 0.4055 0.4055 0.6400 0.6400 0.9723 0.9723 1.3098 1.3098 1.5247 1.5247 1.5619 1.5619 1.7454 1.7454 1.7862 1.7862 1.8357 1.8357 1.9583 1.9583 2.1410 2.1410 2.2573 2.2573 2.3060 2.3060 2.3785 2.3785 2.5255 2.5255 2.7009 2.7009 2.7549 2.7549 2.8685 2.8685 3.1128 3.1128 3.2915 3.2915 3.4343 3.4343 3.5639 3.5639 3.6473 3.6473 3.7127 3.7127 6.0653 6.0653 6.2295 6.2295 6.3785 6.3785 6.4417 6.4417 6.6311 6.6311 6.7750 6.7750 7.0494 7.0494 7.3632 7.3632 7.5585 7.5585 7.5959 7.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.0000 ( 17090 PWs) bands (ev): -11.6586 -11.6586 -11.5502 -11.5502 -10.8591 -10.8591 -10.6365 -10.6365 -8.7195 -8.7195 -8.5945 -8.5945 -8.5146 -8.5146 -8.4336 -8.4336 -8.3146 -8.3146 -8.2961 -8.2961 -8.2769 -8.2769 -8.2579 -8.2579 -5.1891 -5.1891 -4.9635 -4.9635 -3.4738 -3.4738 -3.2397 -3.2397 -1.7119 -1.7119 -1.5676 -1.5676 -1.4261 -1.4261 -1.2593 -1.2593 -1.2518 -1.2518 -0.9579 -0.9579 -0.8121 -0.8121 -0.4856 -0.4856 -0.2506 -0.2506 -0.1925 -0.1925 0.1510 0.1510 0.4479 0.4479 0.9133 0.9133 1.3984 1.3984 1.5361 1.5361 1.5770 1.5770 1.6480 1.6480 1.8259 1.8259 1.9709 1.9709 2.0781 2.0781 2.0860 2.0860 2.1582 2.1582 2.2056 2.2056 2.3307 2.3307 2.5002 2.5002 2.8973 2.8973 2.9710 2.9710 3.0784 3.0784 3.2253 3.2253 3.3209 3.3209 3.3625 3.3625 3.4163 3.4163 3.6977 3.6977 3.8319 3.8319 5.8233 5.8233 6.1112 6.1112 6.2979 6.2979 6.4078 6.4078 6.6834 6.6834 6.9756 6.9756 6.9943 6.9943 7.2491 7.2491 7.6220 7.6220 7.7960 7.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500-0.2347 ( 17062 PWs) bands (ev): -11.6526 -11.6526 -11.5495 -11.5495 -10.8489 -10.8489 -10.6628 -10.6628 -8.7229 -8.7229 -8.6429 -8.6429 -8.5277 -8.5277 -8.4838 -8.4838 -8.3191 -8.3191 -8.2785 -8.2785 -8.2081 -8.2081 -8.1774 -8.1774 -5.2021 -5.2021 -4.9919 -4.9919 -3.4831 -3.4831 -3.3548 -3.3548 -1.7886 -1.7886 -1.7245 -1.7245 -1.3284 -1.3284 -1.1887 -1.1887 -1.1034 -1.1034 -0.9309 -0.9309 -0.6025 -0.6025 -0.5173 -0.5173 -0.3794 -0.3794 -0.1212 -0.1212 0.3265 0.3265 0.5099 0.5099 0.8847 0.8847 1.3115 1.3115 1.5591 1.5591 1.5796 1.5796 1.6776 1.6776 1.7371 1.7371 1.9113 1.9113 2.0065 2.0065 2.0789 2.0789 2.1823 2.1823 2.3031 2.3031 2.3603 2.3603 2.5858 2.5858 2.8056 2.8056 2.8823 2.8823 2.9738 2.9738 3.0971 3.0971 3.1697 3.1697 3.4194 3.4194 3.5184 3.5184 3.5900 3.5900 3.7869 3.7869 5.9273 5.9273 6.2935 6.2935 6.3617 6.3617 6.4838 6.4838 6.5517 6.5517 6.7171 6.7171 7.1828 7.1828 7.4291 7.4291 7.5941 7.5941 7.6860 7.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9323 ev ! total energy = -327.81133157 Ry Harris-Foulkes estimate = -327.81133157 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.24430256 Ry hartree contribution = 71.99736263 Ry xc contribution = -92.01664417 Ry ewald contribution = -248.54774747 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZrxPS3x2.save init_run : 16.10s CPU 8.96s WALL ( 1 calls) electrons : 385.62s CPU 257.51s WALL ( 1 calls) Called by init_run: wfcinit : 14.38s CPU 7.96s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 305.40s CPU 215.64s WALL ( 13 calls) sum_band : 71.59s CPU 36.98s WALL ( 13 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 13 calls) v_h : 0.06s CPU 0.03s WALL ( 13 calls) v_xc : 0.19s CPU 0.10s WALL ( 13 calls) newd : 8.82s CPU 4.93s WALL ( 13 calls) mix_rho : 0.15s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.44s CPU 0.70s WALL ( 540 calls) cegterg : 284.22s CPU 204.79s WALL ( 260 calls) Called by sum_band: sum_band:bec : 16.66s CPU 8.42s WALL ( 260 calls) addusdens : 1.54s CPU 1.01s WALL ( 13 calls) Called by *egterg: h_psi : 201.92s CPU 130.00s WALL ( 1223 calls) s_psi : 32.29s CPU 24.71s WALL ( 1223 calls) g_psi : 0.20s CPU 0.18s WALL ( 943 calls) cdiaghg : 37.90s CPU 36.34s WALL ( 1183 calls) cegterg:over : 7.44s CPU 7.39s WALL ( 943 calls) cegterg:upda : 7.38s CPU 6.20s WALL ( 943 calls) cegterg:last : 1.90s CPU 1.91s WALL ( 260 calls) cdiaghg:chol : 1.73s CPU 1.69s WALL ( 1183 calls) cdiaghg:inve : 1.16s CPU 1.18s WALL ( 1183 calls) cdiaghg:para : 2.58s CPU 2.55s WALL ( 2366 calls) Called by h_psi: h_psi:vloc : 151.41s CPU 94.61s WALL ( 1223 calls) h_psi:vnl : 50.11s CPU 35.15s WALL ( 1223 calls) add_vuspsi : 27.83s CPU 19.45s WALL ( 1223 calls) General routines calbec : 34.56s CPU 21.95s WALL ( 1483 calls) fft : 0.54s CPU 0.27s WALL ( 249 calls) fftw : 182.94s CPU 110.04s WALL ( 423072 calls) Parallel routines fft_scatter : 95.48s CPU 63.69s WALL ( 423321 calls) PWSCF : 6m51.06s CPU 4m41.44s WALL This run was terminated on: 16:10: 1 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=