Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:31: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 1016 1016 154 Max 19 19 6 1029 1029 160 Sum 1297 1297 371 73865 73865 11311 bravais-lattice index = 14 lattice parameter (alat) = 7.3936 a.u. unit-cell volume = 1547.2568 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.393553 celldm(2)= 1.502236 celldm(3)= 2.572396 celldm(4)= 0.136321 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 1.502236 0.000000 ) a(3) = ( 0.000000 0.350671 2.548382 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.665674 -0.091600 ) b(3) = ( 0.000000 0.000000 0.392406 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1308019), wk = 0.0166667 k( 3) = ( 0.0000000 0.1331348 -0.0183201), wk = 0.0166667 k( 4) = ( 0.0000000 0.1331348 0.1124819), wk = 0.0166667 k( 5) = ( 0.0000000 0.1331348 -0.1491220), wk = 0.0166667 k( 6) = ( 0.0000000 0.2662697 -0.0366401), wk = 0.0166667 k( 7) = ( 0.0000000 0.2662697 0.0941618), wk = 0.0166667 k( 8) = ( 0.0000000 0.2662697 -0.1674421), wk = 0.0166667 k( 9) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 -0.0000000 0.1308019), wk = 0.0333333 k( 11) = ( 0.1250000 0.1331348 -0.0183201), wk = 0.0333333 k( 12) = ( 0.1250000 0.1331348 0.1124819), wk = 0.0333333 k( 13) = ( 0.1250000 0.1331348 -0.1491220), wk = 0.0333333 k( 14) = ( 0.1250000 0.2662697 -0.0366401), wk = 0.0333333 k( 15) = ( 0.1250000 0.2662697 0.0941618), wk = 0.0333333 k( 16) = ( 0.1250000 0.2662697 -0.1674421), wk = 0.0333333 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 -0.0000000 0.1308019), wk = 0.0333333 k( 19) = ( 0.2500000 0.1331348 -0.0183201), wk = 0.0333333 k( 20) = ( 0.2500000 0.1331348 0.1124819), wk = 0.0333333 k( 21) = ( 0.2500000 0.1331348 -0.1491220), wk = 0.0333333 k( 22) = ( 0.2500000 0.2662697 -0.0366401), wk = 0.0333333 k( 23) = ( 0.2500000 0.2662697 0.0941618), wk = 0.0333333 k( 24) = ( 0.2500000 0.2662697 -0.1674421), wk = 0.0333333 k( 25) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 -0.0000000 0.1308019), wk = 0.0333333 k( 27) = ( 0.3750000 0.1331348 -0.0183201), wk = 0.0333333 k( 28) = ( 0.3750000 0.1331348 0.1124819), wk = 0.0333333 k( 29) = ( 0.3750000 0.1331348 -0.1491220), wk = 0.0333333 k( 30) = ( 0.3750000 0.2662697 -0.0366401), wk = 0.0333333 k( 31) = ( 0.3750000 0.2662697 0.0941618), wk = 0.0333333 k( 32) = ( 0.3750000 0.2662697 -0.1674421), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.1308019), wk = 0.0166667 k( 35) = ( -0.5000000 0.1331348 -0.0183201), wk = 0.0166667 k( 36) = ( -0.5000000 0.1331348 0.1124819), wk = 0.0166667 k( 37) = ( -0.5000000 0.1331348 -0.1491220), wk = 0.0166667 k( 38) = ( -0.5000000 0.2662697 -0.0366401), wk = 0.0166667 k( 39) = ( -0.5000000 0.2662697 0.0941618), wk = 0.0166667 k( 40) = ( -0.5000000 0.2662697 -0.1674421), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0166667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0166667 k( 9) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.1250000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.1250000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.1250000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0333333 k( 27) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0333333 k( 28) = ( 0.3750000 0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.3750000 0.2000000 -0.3333333), wk = 0.0333333 k( 30) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0333333 k( 31) = ( 0.3750000 0.4000000 0.3333333), wk = 0.0333333 k( 32) = ( 0.3750000 0.4000000 -0.3333333), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0166667 k( 35) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 36) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0166667 k( 37) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0166667 k( 38) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 39) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0166667 k( 40) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0166667 Dense grid: 73865 G-vectors FFT dimensions: ( 36, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 284, 52) NL pseudopotentials 0.51 Mb ( 142, 236) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1024) G-vector shells 0.01 Mb ( 982) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 284, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.37 Mb ( 236, 2, 52) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 43.99437, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.0 secs total energy = -191.10230948 Ry Harris-Foulkes estimate = -191.32629116 Ry estimated scf accuracy < 0.30324222 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 5.5 total cpu time spent up to now is 38.3 secs total energy = -190.79149429 Ry Harris-Foulkes estimate = -191.88881214 Ry estimated scf accuracy < 4.58889269 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 5.8 total cpu time spent up to now is 54.3 secs total energy = -191.26877427 Ry Harris-Foulkes estimate = -191.29132632 Ry estimated scf accuracy < 0.05309221 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.3 total cpu time spent up to now is 66.0 secs total energy = -191.28076298 Ry Harris-Foulkes estimate = -191.28570556 Ry estimated scf accuracy < 0.01383471 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 3.2 total cpu time spent up to now is 75.4 secs total energy = -191.28284479 Ry Harris-Foulkes estimate = -191.28308841 Ry estimated scf accuracy < 0.00080411 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.83E-06, avg # of iterations = 8.8 total cpu time spent up to now is 92.5 secs total energy = -191.28332057 Ry Harris-Foulkes estimate = -191.28340820 Ry estimated scf accuracy < 0.00030440 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 2.3 total cpu time spent up to now is 100.5 secs total energy = -191.28333701 Ry Harris-Foulkes estimate = -191.28334957 Ry estimated scf accuracy < 0.00003485 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-08, avg # of iterations = 6.0 total cpu time spent up to now is 115.8 secs total energy = -191.28335611 Ry Harris-Foulkes estimate = -191.28336357 Ry estimated scf accuracy < 0.00003418 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 1.3 total cpu time spent up to now is 123.2 secs total energy = -191.28335527 Ry Harris-Foulkes estimate = -191.28335773 Ry estimated scf accuracy < 0.00000866 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 4.1 total cpu time spent up to now is 134.5 secs total energy = -191.28335783 Ry Harris-Foulkes estimate = -191.28335811 Ry estimated scf accuracy < 0.00000135 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 1.4 total cpu time spent up to now is 141.9 secs total energy = -191.28335778 Ry Harris-Foulkes estimate = -191.28335791 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.5 total cpu time spent up to now is 152.1 secs total energy = -191.28335791 Ry Harris-Foulkes estimate = -191.28335791 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 3.5 total cpu time spent up to now is 163.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9235 PWs) bands (ev): -5.8995 -5.8995 -5.3460 -5.3460 -4.3858 -4.3858 -3.1536 -3.1536 -2.4646 -2.4646 -2.4283 -2.4283 1.2420 1.2420 1.5801 1.5801 2.6206 2.6206 2.8110 2.8110 2.9050 2.9050 4.6614 4.6614 4.8369 4.8369 4.9914 4.9914 5.5361 5.5361 5.7326 5.7326 6.1410 6.1410 6.5548 6.5548 6.7825 6.7825 6.8165 6.8165 7.1633 7.1633 7.5343 7.5343 7.7844 7.7844 7.9525 7.9525 9.2575 9.2575 9.4329 9.4329 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 0.9995 0.9995 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 0.1308 ( 9235 PWs) bands (ev): -5.8099 -5.8099 -5.5126 -5.5126 -4.2791 -4.2791 -3.1622 -3.1622 -2.4622 -2.4622 -2.4323 -2.4323 1.2604 1.2604 1.5248 1.5248 2.0947 2.0947 2.6313 2.6313 4.0845 4.0845 4.6448 4.6448 4.7446 4.7446 5.0490 5.0490 5.6290 5.6290 5.6903 5.6903 6.0317 6.0317 6.2340 6.2340 6.7929 6.7929 6.8074 6.8074 7.0920 7.0920 7.2339 7.2339 7.6467 7.6467 8.0983 8.0983 9.2764 9.2764 9.4492 9.4492 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 0.9137 0.9137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1331-0.0183 ( 9232 PWs) bands (ev): -5.7392 -5.7392 -5.2036 -5.2036 -4.2804 -4.2804 -3.5172 -3.5172 -2.9680 -2.9680 -2.7265 -2.7265 1.9789 1.9789 2.2740 2.2740 2.6042 2.6042 3.0785 3.0785 3.4613 3.4613 4.3621 4.3621 4.9052 4.9052 5.0337 5.0337 5.4534 5.4534 5.5813 5.5813 5.7856 5.7856 6.4959 6.4959 6.6670 6.6670 6.8162 6.8162 7.0764 7.0764 7.5174 7.5174 7.7914 7.7914 7.9369 7.9369 8.7816 8.7816 8.9208 8.9208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1331 0.1125 ( 9257 PWs) bands (ev): -5.6748 -5.6748 -5.3269 -5.3269 -4.2084 -4.2084 -3.4586 -3.4586 -3.1031 -3.1031 -2.6459 -2.6459 2.0551 2.0551 2.1774 2.1774 2.2598 2.2598 3.1626 3.1626 3.8865 3.8865 4.2395 4.2395 4.8214 4.8214 5.0792 5.0792 5.6043 5.6043 5.7982 5.7982 6.0876 6.0876 6.3465 6.3465 6.4885 6.4885 6.6550 6.6550 6.9271 6.9271 7.3876 7.3876 7.5324 7.5324 8.1194 8.1194 8.7224 8.7224 8.8867 8.8867 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1331-0.1491 ( 9251 PWs) bands (ev): -5.6313 -5.6313 -5.3933 -5.3933 -4.1742 -4.1742 -3.5198 -3.5198 -2.9461 -2.9461 -2.7462 -2.7462 1.8702 1.8702 2.0491 2.0491 2.3761 2.3761 3.2653 3.2653 4.2573 4.2573 4.5078 4.5078 4.8049 4.8049 5.0892 5.0892 5.3950 5.3950 5.6530 5.6530 5.7250 5.7250 6.1517 6.1517 6.4865 6.4865 6.6991 6.6991 7.0781 7.0781 7.4135 7.4135 7.4642 7.4642 8.1545 8.1545 8.8126 8.8126 8.9201 8.9201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663-0.0366 ( 9236 PWs) bands (ev): -5.2944 -5.2944 -4.8804 -4.8804 -4.2463 -4.2463 -4.1152 -4.1152 -3.5770 -3.5770 -3.2554 -3.2554 2.5847 2.5847 3.1475 3.1475 3.6283 3.6283 3.7941 3.7941 4.0457 4.0457 4.6004 4.6004 4.7957 4.7957 5.0533 5.0533 5.1194 5.1194 5.5536 5.5536 5.6197 5.6197 6.0345 6.0345 6.3415 6.3415 6.6911 6.6911 6.9995 6.9995 7.2588 7.2588 7.5315 7.5315 7.7006 7.7006 7.8651 7.8651 8.1344 8.1344 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 0.6281 0.6281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663 0.0942 ( 9250 PWs) bands (ev): -5.2646 -5.2646 -4.9092 -4.9092 -4.2747 -4.2747 -4.1178 -4.1178 -3.6337 -3.6337 -3.1441 -3.1441 2.4396 2.4396 2.9137 2.9137 3.5635 3.5635 3.9490 3.9490 4.3389 4.3389 4.5300 4.5300 4.9666 4.9666 5.1069 5.1069 5.2893 5.2893 5.6144 5.6144 5.6963 5.6963 6.1161 6.1161 6.2415 6.2415 6.4996 6.4996 6.9024 6.9024 7.0808 7.0808 7.3824 7.3824 7.5425 7.5425 7.8662 7.8662 8.1217 8.1217 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663-0.1674 ( 9280 PWs) bands (ev): -5.1933 -5.1933 -5.0192 -5.0192 -4.2872 -4.2872 -4.1019 -4.1019 -3.4695 -3.4695 -3.2721 -3.2721 2.2155 2.2155 3.1363 3.1363 3.6733 3.6733 3.8208 3.8208 4.6230 4.6230 4.7477 4.7477 4.9423 4.9423 4.9751 4.9751 5.1426 5.1426 5.5196 5.5196 5.7604 5.7604 5.8888 5.8888 6.0786 6.0786 6.5863 6.5863 6.8894 6.8894 7.1948 7.1948 7.3298 7.3298 7.5028 7.5028 7.9049 7.9049 8.2411 8.2411 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 0.9947 0.9947 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 9247 PWs) bands (ev): -5.8055 -5.8055 -5.2909 -5.2909 -4.3196 -4.3196 -3.1285 -3.1285 -2.4046 -2.4046 -2.3701 -2.3701 1.3253 1.3253 1.5890 1.5890 2.7277 2.7277 2.8147 2.8147 2.9435 2.9435 4.4313 4.4313 4.4764 4.4764 4.8882 4.8882 5.0745 5.0745 5.7353 5.7353 6.0077 6.0077 6.2900 6.2900 6.4639 6.4639 6.5643 6.5643 6.8960 6.8960 7.0330 7.0330 7.8691 7.8691 8.2765 8.2765 9.2387 9.2387 9.4401 9.4401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1308 ( 9255 PWs) bands (ev): -5.7249 -5.7249 -5.4359 -5.4359 -4.2310 -4.2310 -3.1363 -3.1363 -2.4019 -2.4019 -2.3739 -2.3739 1.3469 1.3469 1.5550 1.5550 2.1887 2.1887 2.7431 2.7431 3.8988 3.8988 4.2948 4.2948 4.5984 4.5984 4.8091 4.8091 5.0622 5.0622 5.7003 5.7003 6.0259 6.0259 6.1817 6.1817 6.4387 6.4387 6.5174 6.5174 6.7149 6.7149 6.9871 6.9871 7.6744 7.6744 8.7358 8.7358 9.2362 9.2362 9.3459 9.3459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1331-0.0183 ( 9247 PWs) bands (ev): -5.6465 -5.6465 -5.1485 -5.1485 -4.2175 -4.2175 -3.4528 -3.4528 -2.9159 -2.9159 -2.6902 -2.6902 2.0580 2.0580 2.3192 2.3192 2.6703 2.6703 3.1082 3.1082 3.3851 3.3851 4.3451 4.3451 4.5518 4.5518 4.7914 4.7914 5.0972 5.0972 5.4957 5.4957 5.6731 5.6731 6.0338 6.0338 6.3312 6.3312 6.5387 6.5387 6.8454 6.8454 7.1305 7.1305 8.0242 8.0242 8.2347 8.2347 8.8566 8.8566 9.1088 9.1088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1331 0.1125 ( 9255 PWs) bands (ev): -5.5883 -5.5883 -5.2557 -5.2557 -4.1585 -4.1585 -3.4027 -3.4027 -3.0346 -3.0346 -2.6185 -2.6185 2.1839 2.1839 2.2174 2.2174 2.3373 2.3373 3.1305 3.1305 3.8623 3.8623 4.1708 4.1708 4.5082 4.5082 4.8055 4.8055 5.1622 5.1622 5.5479 5.5479 5.7394 5.7394 6.1154 6.1154 6.3485 6.3485 6.4579 6.4579 6.7376 6.7376 6.9468 6.9468 7.8494 7.8494 8.5636 8.5636 8.8500 8.8500 9.0412 9.0412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1331-0.1491 ( 9250 PWs) bands (ev): -5.5504 -5.5504 -5.3130 -5.3130 -4.1295 -4.1295 -3.4553 -3.4553 -2.8970 -2.8970 -2.7074 -2.7074 1.9959 1.9959 2.1574 2.1574 2.4236 2.4236 3.2066 3.2066 4.1421 4.1421 4.3454 4.3454 4.5135 4.5135 4.7094 4.7094 5.1323 5.1323 5.4919 5.4919 5.6828 5.6828 5.9623 5.9623 6.2127 6.2127 6.4289 6.4289 6.6743 6.6743 7.0079 7.0079 7.9324 7.9324 8.6526 8.6526 8.9035 8.9035 9.1137 9.1137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2663-0.0366 ( 9241 PWs) bands (ev): -5.2070 -5.2070 -4.8201 -4.8201 -4.1663 -4.1663 -4.0541 -4.0541 -3.5205 -3.5205 -3.2234 -3.2234 2.6552 2.6552 3.1912 3.1912 3.6142 3.6142 3.8086 3.8086 4.0430 4.0430 4.3347 4.3347 4.5515 4.5515 4.8637 4.8637 5.0058 5.0058 5.3117 5.3117 5.4213 5.4213 5.7454 5.7454 6.2179 6.2179 6.4210 6.4210 6.7172 6.7172 6.7942 6.7942 7.3790 7.3790 7.7008 7.7008 8.2667 8.2667 8.3298 8.3298 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2663 0.0942 ( 9250 PWs) bands (ev): -5.1803 -5.1803 -4.8457 -4.8457 -4.2036 -4.2036 -4.0353 -4.0353 -3.5834 -3.5834 -3.1243 -3.1243 2.5518 2.5518 3.0300 3.0300 3.5364 3.5364 4.0095 4.0095 4.1757 4.1757 4.2916 4.2916 4.6488 4.6488 4.7854 4.7854 5.0736 5.0736 5.3102 5.3102 5.6515 5.6515 5.7932 5.7932 6.2031 6.2031 6.3083 6.3083 6.5707 6.5707 6.7902 6.7902 7.3096 7.3096 7.5950 7.5950 8.3261 8.3261 8.5060 8.5060 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 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2663-0.1674 ( 9246 PWs) bands (ev): -5.1193 -5.1193 -4.9390 -4.9390 -4.2036 -4.2036 -4.0410 -4.0410 -3.4271 -3.4271 -3.2419 -3.2419 2.3621 2.3621 3.2222 3.2222 3.6186 3.6186 3.8428 3.8428 4.3157 4.3157 4.4868 4.4868 4.6339 4.6339 4.7990 4.7990 5.0113 5.0113 5.3053 5.3053 5.4745 5.4745 5.8225 5.8225 6.0913 6.0913 6.3268 6.3268 6.5751 6.5751 6.6823 6.6823 7.3578 7.3578 7.6432 7.6432 8.3166 8.3166 8.6588 8.6588 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9269 PWs) bands (ev): -5.5549 -5.5549 -5.1569 -5.1569 -4.1294 -4.1294 -3.1042 -3.1042 -2.2494 -2.2494 -2.2208 -2.2208 1.5321 1.5321 1.6031 1.6031 2.6538 2.6538 2.9173 2.9173 3.0640 3.0640 3.6372 3.6372 3.9691 3.9691 4.6909 4.6909 4.9033 4.9033 5.3565 5.3565 5.5071 5.5071 5.6530 5.6530 5.9011 5.9011 6.0468 6.0468 6.1685 6.1685 6.3551 6.3551 8.5060 8.5060 8.6887 8.6887 9.0638 9.0638 9.2645 9.2645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1308 ( 9246 PWs) bands (ev): -5.5013 -5.5013 -5.2425 -5.2425 -4.0868 -4.0868 -3.1087 -3.1087 -2.2464 -2.2464 -2.2242 -2.2242 1.5584 1.5584 1.5965 1.5965 2.4501 2.4501 3.0414 3.0414 3.1598 3.1598 3.5159 3.5159 4.1856 4.1856 4.5413 4.5413 4.7569 4.7569 5.3389 5.3389 5.5309 5.5309 5.6977 5.6977 5.9150 5.9150 6.1294 6.1294 6.2360 6.2360 6.4089 6.4089 8.3569 8.3569 8.9676 8.9676 9.0888 9.0888 9.1951 9.1951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1331-0.0183 ( 9244 PWs) bands (ev): -5.3997 -5.3997 -5.0146 -5.0146 -4.0376 -4.0376 -3.3085 -3.3085 -2.7899 -2.7899 -2.6013 -2.6013 2.2324 2.2324 2.4002 2.4002 2.6851 2.6851 3.0845 3.0845 3.1804 3.1804 3.9141 3.9141 4.1008 4.1008 4.3091 4.3091 4.7773 4.7773 5.1391 5.1391 5.3987 5.3987 5.5448 5.5448 5.7459 5.7459 6.0138 6.0138 6.2353 6.2353 6.4630 6.4630 8.6004 8.6004 8.6611 8.6611 8.7749 8.7749 9.3398 9.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1331 0.1125 ( 9226 PWs) bands (ev): -5.3605 -5.3605 -5.0777 -5.0777 -4.0108 -4.0108 -3.2833 -3.2833 -2.8553 -2.8553 -2.5597 -2.5597 2.2776 2.2776 2.4679 2.4679 2.5698 2.5698 2.8833 2.8833 3.4885 3.4885 3.6974 3.6974 4.2185 4.2185 4.3973 4.3973 4.6310 4.6310 5.0279 5.0279 5.2778 5.2778 5.5747 5.5747 5.8569 5.8569 6.1814 6.1814 6.2650 6.2650 6.5081 6.5081 8.4913 8.4913 8.7405 8.7405 8.9280 8.9280 9.1538 9.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1331-0.1491 ( 9249 PWs) bands (ev): -5.3379 -5.3379 -5.1105 -5.1105 -3.9957 -3.9957 -3.3105 -3.3105 -2.7799 -2.7799 -2.6101 -2.6101 2.2772 2.2772 2.3860 2.3860 2.6212 2.6212 2.8986 2.8986 3.4756 3.4756 3.6555 3.6555 4.1437 4.1437 4.4555 4.4555 4.8327 4.8327 4.9933 4.9933 5.3659 5.3659 5.6000 5.6000 5.8141 5.8141 6.0014 6.0014 6.3217 6.3217 6.4550 6.4550 8.5673 8.5673 8.6939 8.6939 9.0405 9.0405 9.3024 9.3024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2663-0.0366 ( 9232 PWs) bands (ev): -4.9777 -4.9777 -4.6753 -4.6753 -3.9506 -3.9506 -3.8726 -3.8726 -3.3869 -3.3869 -3.1652 -3.1652 2.6538 2.6538 3.0634 3.0634 3.3711 3.3711 3.6158 3.6158 3.8927 3.8927 4.0643 4.0643 4.2681 4.2681 4.5081 4.5081 4.7016 4.7016 4.8827 4.8827 5.0487 5.0487 5.5252 5.5252 5.7748 5.7748 5.9994 5.9994 6.1801 6.1801 6.4647 6.4647 7.2092 7.2092 7.7540 7.7540 8.6693 8.6693 8.8211 8.8211 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 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2663 0.0942 ( 9221 PWs) bands (ev): -4.9606 -4.9606 -4.6908 -4.6908 -4.0015 -4.0015 -3.8132 -3.8132 -3.4579 -3.4579 -3.0981 -3.0981 2.7024 2.7024 3.0570 3.0570 3.4053 3.4053 3.6126 3.6126 3.8217 3.8217 4.0320 4.0320 4.2070 4.2070 4.4069 4.4069 4.5752 4.5752 4.7268 4.7268 5.3888 5.3888 5.5932 5.5932 5.9302 5.9302 6.1156 6.1156 6.1737 6.1737 6.3827 6.3827 7.2826 7.2826 7.6854 7.6854 8.7205 8.7205 8.8416 8.8416 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 0.2277 0.2277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2663-0.1674 ( 9237 PWs) bands (ev): -4.9255 -4.9255 -4.7414 -4.7414 -3.9782 -3.9782 -3.8626 -3.8626 -3.3289 -3.3289 -3.1849 -3.1849 2.6976 2.6976 3.0491 3.0491 3.3315 3.3315 3.6230 3.6230 3.8354 3.8354 4.0593 4.0593 4.2153 4.2153 4.4187 4.4187 4.5663 4.5663 4.8681 4.8681 5.3659 5.3659 5.6363 5.6363 5.8396 5.8396 6.0134 6.0134 6.1853 6.1853 6.3725 6.3725 7.4066 7.4066 7.5943 7.5943 8.8037 8.8037 8.8747 8.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 9240 PWs) bands (ev): -5.2498 -5.2498 -5.0349 -5.0349 -3.8366 -3.8366 -3.2049 -3.2049 -2.0752 -2.0752 -2.0582 -2.0582 1.6587 1.6587 1.7449 1.7449 2.2726 2.2726 2.5483 2.5483 3.1846 3.1846 3.6605 3.6605 3.7210 3.7210 4.1128 4.1128 4.7479 4.7479 4.8885 4.8885 5.1573 5.1573 5.2105 5.2105 5.3327 5.3327 5.6124 5.6124 5.9877 5.9877 6.0206 6.0206 8.7964 8.7964 8.9758 8.9758 9.1555 9.1555 9.3909 9.3909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1308 ( 9237 PWs) bands (ev): -5.2310 -5.2310 -5.0580 -5.0580 -3.8334 -3.8334 -3.2041 -3.2041 -2.0729 -2.0729 -2.0604 -2.0604 1.6476 1.6476 1.7772 1.7772 2.4349 2.4349 2.4797 2.4797 3.0190 3.0190 3.5473 3.5473 3.7030 3.7030 4.2876 4.2876 4.7434 4.7434 4.8349 4.8349 4.9869 4.9869 5.2494 5.2494 5.4585 5.4585 5.7104 5.7104 5.9998 5.9998 6.0491 6.0491 8.8163 8.8163 8.9608 8.9608 9.0884 9.0884 9.4215 9.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1331-0.0183 ( 9238 PWs) bands (ev): -5.1006 -5.1006 -4.8927 -4.8927 -3.7637 -3.7637 -3.2582 -3.2582 -2.6422 -2.6422 -2.5123 -2.5123 2.2766 2.2766 2.4076 2.4076 2.5367 2.5367 2.8179 2.8179 2.9794 2.9794 3.3465 3.3465 3.9235 3.9235 4.1551 4.1551 4.5646 4.5646 4.8238 4.8238 5.0485 5.0485 5.2197 5.2197 5.4731 5.4731 5.7778 5.7778 5.9361 5.9361 6.0398 6.0398 8.6043 8.6043 8.9425 8.9425 9.2397 9.2398 9.3151 9.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1331 0.1125 ( 9252 PWs) bands (ev): -5.0867 -5.0867 -4.9096 -4.9096 -3.7628 -3.7628 -3.2546 -3.2546 -2.6459 -2.6459 -2.5107 -2.5107 2.2881 2.2881 2.4370 2.4370 2.5785 2.5785 2.7167 2.7167 3.1655 3.1655 3.2546 3.2546 3.6686 3.6686 4.3705 4.3705 4.4977 4.4977 4.7327 4.7327 5.0560 5.0560 5.2980 5.2980 5.4582 5.4582 5.8230 5.8230 5.9700 5.9700 6.0374 6.0374 8.7648 8.7648 8.9932 8.9932 9.1426 9.1426 9.2059 9.2060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1331-0.1491 ( 9235 PWs) bands (ev): -5.0798 -5.0798 -4.9178 -4.9178 -3.7608 -3.7608 -3.2579 -3.2579 -2.6400 -2.6400 -2.5137 -2.5137 2.3084 2.3084 2.5077 2.5077 2.5856 2.5856 2.6555 2.6555 3.1392 3.1392 3.2607 3.2607 3.5762 3.5762 4.3740 4.3740 4.5038 4.5038 4.7933 4.7933 5.0022 5.0022 5.2544 5.2544 5.6084 5.6084 5.8385 5.8385 5.9339 5.9339 6.0355 6.0355 8.5982 8.5982 8.9953 8.9953 9.1947 9.1947 9.3557 9.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2663-0.0366 ( 9225 PWs) bands (ev): -4.7084 -4.7084 -4.5437 -4.5437 -3.6678 -3.6678 -3.5929 -3.5929 -3.2854 -3.2854 -3.1830 -3.1830 2.3185 2.3185 2.6710 2.6710 2.9785 2.9785 3.0972 3.0972 3.5283 3.5283 3.6972 3.6972 4.3213 4.3213 4.5278 4.5278 4.6512 4.6512 4.8741 4.8741 5.0339 5.0339 5.3351 5.3351 5.5864 5.5864 5.7372 5.7372 5.8811 5.8811 6.1984 6.1984 7.2538 7.2538 7.7120 7.7120 8.7827 8.7827 8.9491 8.9491 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 0.7106 0.7106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2663 0.0942 ( 9216 PWs) bands (ev): -4.7031 -4.7031 -4.5480 -4.5480 -3.7005 -3.7005 -3.5384 -3.5384 -3.3374 -3.3374 -3.1545 -3.1545 2.2937 2.2937 2.6143 2.6143 2.9946 2.9946 3.2552 3.2552 3.6736 3.6736 3.7716 3.7716 4.2142 4.2142 4.3006 4.3006 4.4571 4.4571 4.6624 4.6624 5.2597 5.2597 5.4636 5.4636 5.5964 5.5964 5.8261 5.8261 5.9052 5.9052 6.1201 6.1201 7.3240 7.3240 7.6946 7.6946 8.7699 8.7699 8.9737 8.9737 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 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2663-0.1674 ( 9216 PWs) bands (ev): -4.6933 -4.6933 -4.5597 -4.5597 -3.6769 -3.6769 -3.5920 -3.5920 -3.2650 -3.2650 -3.1948 -3.1948 2.3023 2.3023 2.5765 2.5765 3.1558 3.1558 3.3315 3.3315 3.4947 3.4947 3.7370 3.7370 3.8990 3.8990 4.4165 4.4165 4.5336 4.5336 4.8241 4.8241 5.2851 5.2851 5.3902 5.3902 5.6708 5.6708 5.7656 5.7656 5.8957 5.8957 6.1577 6.1577 7.3922 7.3922 7.5981 7.5981 8.7658 8.7658 9.0047 9.0047 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9244 PWs) bands (ev): -5.0463 -5.0463 -5.0463 -5.0463 -3.4873 -3.4873 -3.4873 -3.4873 -1.9911 -1.9911 -1.9911 -1.9911 1.7884 1.7884 1.7884 1.7884 2.1858 2.1858 2.1858 2.1858 3.2287 3.2287 3.2287 3.2287 4.3043 4.3043 4.3043 4.3043 4.4911 4.4911 4.4911 4.4911 4.6895 4.6895 4.6895 4.6895 5.5714 5.5714 5.5714 5.5714 5.9580 5.9580 5.9580 5.9580 8.8177 8.8177 8.8177 8.8177 9.5396 9.5396 9.5396 9.5396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1308 ( 9248 PWs) bands (ev): -5.0460 -5.0460 -5.0460 -5.0460 -3.4883 -3.4883 -3.4883 -3.4883 -1.9911 -1.9911 -1.9911 -1.9911 1.7777 1.7777 1.7778 1.7778 2.2460 2.2460 2.2466 2.2466 3.1095 3.1095 3.1098 3.1098 4.2955 4.2955 4.3077 4.3077 4.6106 4.6106 4.6246 4.6246 4.7968 4.7968 4.8022 4.8022 5.3583 5.3583 5.3745 5.3745 5.9446 5.9446 5.9745 5.9745 8.8461 8.8461 8.8545 8.8545 9.5399 9.5400 9.5454 9.5454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1331-0.0183 ( 9252 PWs) bands (ev): -4.9041 -4.9041 -4.9006 -4.9006 -3.4534 -3.4534 -3.4515 -3.4515 -2.5233 -2.5233 -2.5119 -2.5119 2.2820 2.2820 2.3134 2.3134 2.6096 2.6096 2.6200 2.6200 2.8720 2.8720 2.9073 2.9073 4.1488 4.1488 4.1644 4.1644 4.6049 4.6049 4.6640 4.6640 4.7609 4.7609 4.8471 4.8471 5.6073 5.6073 5.7961 5.7961 5.8551 5.8551 5.9239 5.9239 8.6899 8.6899 8.7418 8.7418 9.4183 9.4184 9.4682 9.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1331 0.1125 ( 9244 PWs) bands (ev): -4.9039 -4.9039 -4.9004 -4.9004 -3.4541 -3.4541 -3.4522 -3.4522 -2.5230 -2.5230 -2.5116 -2.5116 2.2318 2.2318 2.2730 2.2730 2.6187 2.6187 2.6406 2.6406 2.9554 2.9554 2.9685 2.9685 4.0919 4.0919 4.1637 4.1637 4.4047 4.4047 4.4715 4.4715 5.1331 5.1331 5.1491 5.1491 5.5037 5.5037 5.7078 5.7078 5.7649 5.7649 5.8217 5.8217 8.8305 8.8305 8.9052 8.9052 9.2507 9.2507 9.2901 9.2901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1331-0.1491 ( 9242 PWs) bands (ev): -4.9038 -4.9038 -4.9003 -4.9003 -3.4543 -3.4543 -3.4523 -3.4523 -2.5234 -2.5234 -2.5119 -2.5119 2.2245 2.2245 2.2638 2.2638 2.6089 2.6089 2.6174 2.6174 3.0421 3.0421 3.0443 3.0443 4.0521 4.0521 4.1993 4.1993 4.2871 4.2871 4.3343 4.3343 5.1307 5.1307 5.1905 5.1905 5.4953 5.4953 5.7234 5.7234 5.8300 5.8300 5.8544 5.8544 8.6948 8.6948 8.7451 8.7451 9.4252 9.4252 9.4767 9.4769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2663-0.0366 ( 9236 PWs) bands (ev): -4.5414 -4.5414 -4.5369 -4.5369 -3.3951 -3.3951 -3.3938 -3.3938 -3.3305 -3.3305 -3.3225 -3.3225 2.2735 2.2735 2.2948 2.2948 2.8176 2.8176 2.8433 2.8433 3.3804 3.3804 3.4235 3.4235 4.4094 4.4094 4.4760 4.4760 4.8991 4.8991 5.0268 5.0268 5.0564 5.0564 5.2622 5.2622 5.5306 5.5306 5.6976 5.6976 5.7693 5.7693 6.0085 6.0085 7.4504 7.4504 7.5307 7.5307 8.8301 8.8301 8.8696 8.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2663 0.0942 ( 9208 PWs) bands (ev): -4.5413 -4.5413 -4.5368 -4.5368 -3.3964 -3.3964 -3.3949 -3.3949 -3.3290 -3.3290 -3.3211 -3.3211 2.1625 2.1625 2.1801 2.1801 2.9109 2.9109 2.9394 2.9394 3.5926 3.5926 3.6330 3.6330 4.4119 4.4119 4.4463 4.4463 4.6340 4.6340 4.7550 4.7550 5.0742 5.0742 5.1491 5.1491 5.6553 5.6553 5.6653 5.6653 5.7957 5.7957 6.0027 6.0027 7.4854 7.4854 7.5457 7.5457 8.9360 8.9360 8.9944 8.9944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2663-0.1674 ( 9206 PWs) bands (ev): -4.5412 -4.5412 -4.5367 -4.5367 -3.3952 -3.3952 -3.3939 -3.3939 -3.3305 -3.3305 -3.3225 -3.3225 2.1374 2.1374 2.1567 2.1567 3.0542 3.0542 3.0935 3.0935 3.4708 3.4708 3.5032 3.5032 4.3124 4.3124 4.3611 4.3611 4.6168 4.6168 4.6947 4.6947 5.2418 5.2418 5.2668 5.2668 5.6185 5.6185 5.7227 5.7227 5.8285 5.8285 5.9684 5.9684 7.4738 7.4738 7.5382 7.5382 8.8729 8.8729 8.9173 8.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2660 ev ! total energy = -191.28335791 Ry Harris-Foulkes estimate = -191.28335792 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 33.72249777 Ry hartree contribution = 6.86619067 Ry xc contribution = -112.74613793 Ry ewald contribution = -119.12577579 Ry smearing contrib. (-TS) = -0.00013263 Ry convergence has been achieved in 13 iterations Writing output data file ZrTe3.save init_run : 4.30s CPU 4.43s WALL ( 1 calls) electrons : 156.37s CPU 158.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.90s CPU 3.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 136.75s CPU 138.24s WALL ( 14 calls) sum_band : 18.60s CPU 18.82s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 0.96s CPU 0.97s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 1160 calls) cegterg : 132.23s CPU 133.46s WALL ( 560 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.60s WALL ( 560 calls) addusdens : 0.27s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 86.15s CPU 87.14s WALL ( 2788 calls) s_psi : 3.64s CPU 3.78s WALL ( 2788 calls) g_psi : 0.10s CPU 0.09s WALL ( 2188 calls) cdiaghg : 35.18s CPU 35.45s WALL ( 2708 calls) cegterg:over : 4.25s CPU 4.25s WALL ( 2188 calls) cegterg:upda : 2.80s CPU 2.74s WALL ( 2188 calls) cegterg:last : 1.20s CPU 1.20s WALL ( 637 calls) cdiaghg:chol : 1.33s CPU 1.38s WALL ( 2708 calls) cdiaghg:inve : 0.69s CPU 0.69s WALL ( 2708 calls) cdiaghg:para : 2.43s CPU 2.44s WALL ( 5416 calls) Called by h_psi: h_psi:vloc : 76.40s CPU 77.43s WALL ( 2788 calls) h_psi:vnl : 9.57s CPU 9.60s WALL ( 2788 calls) add_vuspsi : 4.94s CPU 4.81s WALL ( 2788 calls) General routines calbec : 5.92s CPU 6.21s WALL ( 3348 calls) fft : 0.15s CPU 0.15s WALL ( 268 calls) fftw : 87.14s CPU 88.36s WALL ( 414300 calls) Parallel routines fft_scatter : 62.79s CPU 64.26s WALL ( 414568 calls) PWSCF : 2m47.91s CPU 2m53.98s WALL This run was terminated on: 9:33:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=