Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 9 1329 1329 201 Max 34 34 10 1336 1336 206 Sum 1197 1197 341 47941 47941 7337 bravais-lattice index = 14 lattice parameter (alat) = 7.3699 a.u. unit-cell volume = 1002.9269 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 7.369931 celldm(2)= 1.382051 celldm(3)= 1.812821 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 1.382051 0.000000 ) a(3) = ( 0.000000 0.000000 1.812821 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.723562 -0.000000 ) b(3) = ( 0.000000 0.000000 0.551627 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 [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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1379066), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2758133), wk = 0.0071429 k( 4) = ( 0.0000000 0.1447124 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1447124 0.1379066), wk = 0.0142857 k( 6) = ( 0.0000000 0.1447124 -0.2758133), wk = 0.0142857 k( 7) = ( 0.0000000 0.2894249 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2894249 0.1379066), wk = 0.0142857 k( 9) = ( 0.0000000 0.2894249 -0.2758133), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1379066), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2758133), wk = 0.0142857 k( 13) = ( 0.1428571 0.1447124 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1447124 0.1379066), wk = 0.0285714 k( 15) = ( 0.1428571 0.1447124 -0.2758133), wk = 0.0285714 k( 16) = ( 0.1428571 0.2894249 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2894249 0.1379066), wk = 0.0285714 k( 18) = ( 0.1428571 0.2894249 -0.2758133), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1379066), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2758133), wk = 0.0142857 k( 22) = ( 0.2857143 0.1447124 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1447124 0.1379066), wk = 0.0285714 k( 24) = ( 0.2857143 0.1447124 -0.2758133), wk = 0.0285714 k( 25) = ( 0.2857143 0.2894249 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2894249 0.1379066), wk = 0.0285714 k( 27) = ( 0.2857143 0.2894249 -0.2758133), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1379066), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2758133), wk = 0.0142857 k( 31) = ( 0.4285714 0.1447124 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1447124 0.1379066), wk = 0.0285714 k( 33) = ( 0.4285714 0.1447124 -0.2758133), wk = 0.0285714 k( 34) = ( 0.4285714 0.2894249 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2894249 0.1379066), wk = 0.0285714 k( 36) = ( 0.4285714 0.2894249 -0.2758133), wk = 0.0285714 k( 37) = ( 0.0000000 0.1447124 -0.1379066), wk = 0.0142857 k( 38) = ( 0.0000000 0.2894249 -0.1379066), wk = 0.0142857 k( 39) = ( -0.1428571 0.1447124 -0.1379066), wk = 0.0285714 k( 40) = ( -0.1428571 0.2894249 -0.1379066), wk = 0.0285714 k( 41) = ( -0.2857143 0.1447124 -0.1379066), wk = 0.0285714 k( 42) = ( -0.2857143 0.2894249 -0.1379066), wk = 0.0285714 k( 43) = ( -0.4285714 0.1447124 -0.1379066), wk = 0.0285714 k( 44) = ( -0.4285714 0.2894249 -0.1379066), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 47941 G-vectors FFT dimensions: ( 36, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 358, 40) NL pseudopotentials 0.33 Mb ( 179, 120) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1333) G-vector shells 0.01 Mb ( 683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 358, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 120, 2, 40) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 31.98854, renormalised to 32.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 20.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.1 total cpu time spent up to now is 10.3 secs total energy = -86.79036939 Ry Harris-Foulkes estimate = -86.81511320 Ry estimated scf accuracy < 0.06152160 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -86.79627379 Ry Harris-Foulkes estimate = -86.79768603 Ry estimated scf accuracy < 0.00349515 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 8.2 total cpu time spent up to now is 19.7 secs total energy = -86.79760564 Ry Harris-Foulkes estimate = -86.79778562 Ry estimated scf accuracy < 0.00045202 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.41E-06, avg # of iterations = 7.7 total cpu time spent up to now is 25.9 secs total energy = -86.79773423 Ry Harris-Foulkes estimate = -86.79781092 Ry estimated scf accuracy < 0.00014512 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 3.6 total cpu time spent up to now is 29.8 secs total energy = -86.79776862 Ry Harris-Foulkes estimate = -86.79778790 Ry estimated scf accuracy < 0.00004744 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.3 total cpu time spent up to now is 33.3 secs total energy = -86.79778004 Ry Harris-Foulkes estimate = -86.79778283 Ry estimated scf accuracy < 0.00000776 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36.8 secs total energy = -86.79778179 Ry Harris-Foulkes estimate = -86.79778191 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 5.3 total cpu time spent up to now is 42.3 secs total energy = -86.79778209 Ry Harris-Foulkes estimate = -86.79778215 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 45.8 secs total energy = -86.79778211 Ry Harris-Foulkes estimate = -86.79778212 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 3.7 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5981 PWs) bands (ev): -2.8270 -2.8270 -1.7230 -1.7230 2.1455 2.1455 2.9185 2.9185 4.1656 4.1656 5.6706 5.6706 5.7832 5.7832 5.9371 5.9371 7.0047 7.0047 7.0934 7.0934 7.1866 7.1866 7.4298 7.4298 8.8627 8.8627 9.2232 9.2232 9.2878 9.2878 9.3112 9.3112 9.8685 9.8685 10.2523 10.2523 10.3877 10.3877 10.5839 10.5839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1379 ( 6002 PWs) bands (ev): -2.6897 -2.6897 -1.9163 -1.9163 2.2198 2.2198 2.7594 2.7594 4.3692 4.3692 5.5107 5.5107 5.8391 5.8391 6.4350 6.4350 6.7307 6.7307 7.0940 7.0940 7.1834 7.1834 7.4576 7.4576 8.8327 8.8327 8.9509 8.9509 8.9785 8.9785 9.6101 9.6101 9.8824 9.8824 9.9785 9.9785 10.2410 10.2410 10.5101 10.5101 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 0.8215 0.8215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2758 ( 6022 PWs) bands (ev): -2.3298 -2.3298 -2.3298 -2.3298 2.4439 2.4439 2.4439 2.4439 4.9527 4.9527 4.9527 4.9527 6.2337 6.2337 6.2337 6.2337 7.0159 7.0159 7.0159 7.0159 7.3130 7.3130 7.3130 7.3130 8.8072 8.8072 8.8072 8.8072 9.0921 9.0921 9.0921 9.0921 9.8454 9.8454 9.8454 9.8454 10.4600 10.4600 10.4600 10.4600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1447-0.0000 ( 5963 PWs) bands (ev): -2.6875 -2.6875 -1.7768 -1.7768 2.1491 2.1491 2.8750 2.8750 3.9359 3.9359 5.6700 5.6700 5.7204 5.7204 6.4336 6.4336 6.7100 6.7100 6.8983 6.8983 7.3203 7.3203 7.7004 7.7004 9.0341 9.0341 9.2034 9.2034 9.3421 9.3421 9.4083 9.4083 9.5654 9.5654 10.0313 10.0313 10.1653 10.1653 10.7530 10.7534 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 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1447 0.1379 ( 6002 PWs) bands (ev): -2.5659 -2.5659 -1.9224 -1.9224 2.1246 2.1246 2.6310 2.6310 4.3149 4.3149 5.8314 5.8314 5.9728 5.9728 6.2342 6.2342 6.5373 6.5373 6.9752 6.9752 7.3841 7.3841 7.6518 7.6518 8.9658 8.9658 9.0039 9.0039 9.1567 9.1567 9.2908 9.2908 9.6177 9.6177 9.7604 9.7604 10.4660 10.4660 10.6352 10.6358 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 0.7243 0.7243 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1447-0.2758 ( 6002 PWs) bands (ev): -2.2564 -2.2564 -2.2564 -2.2564 2.2648 2.2648 2.2648 2.2648 5.1538 5.1538 5.1538 5.1538 6.1671 6.1671 6.1672 6.1672 6.9889 6.9889 6.9889 6.9889 7.3908 7.3908 7.3908 7.3908 8.8562 8.8562 8.8563 8.8563 8.9775 8.9775 8.9775 8.9775 10.0505 10.0505 10.0505 10.0505 10.2657 10.2657 10.2657 10.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2894-0.0000 ( 5993 PWs) bands (ev): -2.3415 -2.3415 -1.9817 -1.9817 2.2064 2.2064 2.4831 2.4831 4.3788 4.3788 5.1651 5.1651 5.8480 5.8480 6.2042 6.2042 6.7705 6.7705 6.9438 6.9438 7.7257 7.7257 8.0436 8.0436 8.3058 8.3058 8.7969 8.7969 9.4806 9.4806 9.5771 9.5771 9.9880 9.9880 10.0399 10.0399 10.3444 10.3444 10.7194 10.7195 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 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2894 0.1379 ( 5997 PWs) bands (ev): -2.2741 -2.2741 -2.0158 -2.0158 2.0402 2.0402 2.2424 2.2424 4.8506 4.8506 5.6513 5.6513 5.9224 5.9224 6.1791 6.1791 6.6323 6.6323 6.9496 6.9496 7.5012 7.5012 7.7580 7.7580 8.4156 8.4156 8.5766 8.5766 9.2216 9.2216 9.2633 9.2633 10.0418 10.0418 10.0897 10.0897 10.2459 10.2459 10.7139 10.7145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2894-0.2758 ( 6002 PWs) bands (ev): -2.1282 -2.1282 -2.1282 -2.1282 1.9721 1.9721 1.9721 1.9721 5.7826 5.7826 5.7827 5.7827 6.0765 6.0765 6.0765 6.0765 6.6474 6.6474 6.6475 6.6475 7.3348 7.3348 7.3348 7.3348 8.5135 8.5135 8.5136 8.5136 9.0314 9.0314 9.0314 9.0314 10.0715 10.0715 10.0715 10.0715 10.5374 10.5374 10.5374 10.5374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 6009 PWs) bands (ev): -2.6148 -2.6148 -1.5742 -1.5742 2.0852 2.0852 2.5964 2.5964 4.2535 4.2535 5.5538 5.5538 5.6433 5.6433 5.9443 5.9443 6.1625 6.1625 6.9214 6.9214 7.1253 7.1253 8.3588 8.3588 8.4529 8.4529 8.8139 8.8139 8.9253 8.9253 8.9683 8.9683 10.0874 10.0874 10.4449 10.4449 10.8676 10.8676 10.9916 10.9921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1379 ( 5988 PWs) bands (ev): -2.4842 -2.4842 -1.7547 -1.7547 2.1454 2.1454 2.5089 2.5089 4.4824 4.4824 5.2980 5.2980 5.5063 5.5063 6.0032 6.0032 6.6339 6.6339 6.9884 6.9884 7.0811 7.0811 7.8896 7.8896 8.4270 8.4270 8.6189 8.6189 9.0544 9.0544 9.4084 9.4084 9.6477 9.6477 10.4015 10.4015 10.6648 10.6648 11.2503 11.2503 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 0.2252 0.2252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2758 ( 6000 PWs) bands (ev): -2.1442 -2.1442 -2.1428 -2.1428 2.3033 2.3033 2.3196 2.3196 4.9416 4.9416 4.9590 4.9590 5.6328 5.6328 5.6501 5.6501 7.0699 7.0699 7.1100 7.1100 7.3319 7.3319 7.3474 7.3474 8.4394 8.4394 8.4464 8.4464 9.0691 9.0691 9.0771 9.0771 10.3616 10.3616 10.4136 10.4136 10.7464 10.7464 10.7663 10.7663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1447-0.0000 ( 5969 PWs) bands (ev): -2.4798 -2.4798 -1.6203 -1.6203 2.0928 2.0928 2.5717 2.5717 4.1654 4.1654 5.3814 5.3814 5.4124 5.4124 5.9329 5.9329 6.6052 6.6052 6.8617 6.8617 7.2859 7.2859 8.1294 8.1294 8.3513 8.3513 8.6964 8.6964 9.2791 9.2791 9.4413 9.4413 10.1948 10.1948 10.2570 10.2570 10.3342 10.3342 10.7399 10.7399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1447 0.1379 ( 5992 PWs) bands (ev): -2.3646 -2.3646 -1.7575 -1.7575 2.0932 2.0932 2.4432 2.4432 4.3801 4.3801 5.1277 5.1277 5.5641 5.5641 6.3409 6.3409 6.4415 6.4415 6.9339 6.9339 7.2896 7.2896 7.8431 7.8431 8.4273 8.4273 8.8286 8.8286 9.0611 9.0611 9.3797 9.3797 9.7289 9.7289 10.2452 10.2452 10.5679 10.5679 10.8558 10.8558 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1447-0.2758 ( 5998 PWs) bands (ev): -2.0728 -2.0728 -2.0715 -2.0715 2.2011 2.2011 2.2156 2.2156 4.7810 4.7810 4.8044 4.8044 5.9113 5.9113 5.9177 5.9177 6.9654 6.9654 6.9976 6.9976 7.3791 7.3791 7.3908 7.3908 8.6110 8.6110 8.6157 8.6157 9.0666 9.0666 9.0814 9.0814 10.0172 10.0172 10.0652 10.0652 10.6857 10.6857 10.6936 10.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2894-0.0000 ( 5985 PWs) bands (ev): -2.1468 -2.1468 -1.8064 -1.8064 2.1427 2.1427 2.3450 2.3450 4.5491 4.5491 5.1731 5.1731 5.2853 5.2853 5.4767 5.4767 6.7216 6.7216 6.9008 6.9008 7.7132 7.7132 8.0082 8.0082 8.1219 8.1219 8.3867 8.3867 9.7722 9.7722 9.9005 9.9005 9.9935 9.9935 10.2278 10.2278 10.6151 10.6151 10.8804 10.8810 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 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 = 0.1429 0.2894 0.1379 ( 5986 PWs) bands (ev): -2.0842 -2.0842 -1.8403 -1.8403 2.0417 2.0417 2.1941 2.1941 4.6443 4.6443 4.9477 4.9477 5.6312 5.6312 6.0241 6.0241 6.6732 6.6732 6.8555 6.8555 7.4934 7.4934 7.7307 7.7307 8.2724 8.2724 8.5603 8.5603 9.3543 9.3543 9.5925 9.5925 9.8737 9.8737 10.2848 10.2848 10.4622 10.4622 10.7177 10.7177 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 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2894-0.2758 ( 5992 PWs) bands (ev): -1.9482 -1.9482 -1.9475 -1.9475 2.0001 2.0001 2.0061 2.0061 4.7941 4.7941 4.8079 4.8079 6.2544 6.2544 6.2551 6.2551 6.7294 6.7294 6.7484 6.7484 7.2998 7.2998 7.3109 7.3109 8.6226 8.6226 8.6272 8.6272 9.1711 9.1711 9.1864 9.1864 9.8363 9.8363 9.8580 9.8580 10.6133 10.6133 10.6232 10.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5969 PWs) bands (ev): -1.9912 -1.9912 -1.1317 -1.1317 1.5027 1.5027 1.6556 1.6556 4.7355 4.7355 4.7946 4.7946 5.7335 5.7335 6.2965 6.2965 6.3565 6.3565 6.6738 6.6738 6.9064 6.9064 7.5866 7.5866 7.9824 7.9824 8.2979 8.2979 8.5352 8.5352 8.7384 8.7384 10.4930 10.4930 11.2176 11.2176 11.4525 11.4526 11.4837 11.4837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1379 ( 5997 PWs) bands (ev): -1.8806 -1.8806 -1.2768 -1.2768 1.5299 1.5299 1.6406 1.6406 4.7982 4.7982 4.8605 4.8605 5.5745 5.5745 6.2150 6.2150 6.4696 6.4696 6.7584 6.7584 6.9444 6.9444 7.6021 7.6021 7.8329 7.8329 8.1785 8.1785 8.5349 8.5349 8.7636 8.7636 10.5689 10.5689 11.2791 11.2791 11.3634 11.3635 11.8743 11.8761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2758 ( 6000 PWs) bands (ev): -1.5964 -1.5964 -1.5944 -1.5944 1.5846 1.5846 1.5973 1.5973 4.8600 4.8600 4.8768 4.8768 5.7900 5.7900 5.7909 5.7909 6.6573 6.6573 6.6932 6.6932 7.2460 7.2460 7.2647 7.2647 7.9985 7.9985 8.0022 8.0022 8.6008 8.6008 8.6176 8.6176 11.0054 11.0054 11.0423 11.0423 11.6390 11.6392 11.6589 11.6595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1447-0.0000 ( 5979 PWs) bands (ev): -1.8697 -1.8697 -1.1567 -1.1567 1.5411 1.5411 1.6866 1.6866 4.6008 4.6008 4.7494 4.7494 5.2296 5.2296 6.3903 6.3903 6.4332 6.4332 6.6659 6.6659 6.9976 6.9976 7.8217 7.8217 7.9212 7.9212 8.2053 8.2053 8.7440 8.7440 9.1862 9.1862 10.3725 10.3725 10.6488 10.6489 11.2618 11.2619 11.4133 11.4135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1447 0.1379 ( 5993 PWs) bands (ev): -1.7731 -1.7731 -1.2698 -1.2698 1.5605 1.5605 1.6662 1.6662 4.3673 4.3673 4.8961 4.8961 5.3643 5.3643 6.3758 6.3758 6.5636 6.5636 6.6957 6.6957 7.0200 7.0200 7.6421 7.6421 7.9552 7.9552 8.2767 8.2767 8.5798 8.5798 8.9572 8.9572 10.3910 10.3910 10.9621 10.9621 11.1049 11.1049 11.4874 11.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1447-0.2758 ( 5992 PWs) bands (ev): -1.5307 -1.5307 -1.5288 -1.5288 1.6064 1.6064 1.6186 1.6186 4.4797 4.4797 4.4967 4.4967 6.0854 6.0854 6.0889 6.0889 6.5855 6.5855 6.6158 6.6158 7.2954 7.2954 7.3122 7.3122 8.1448 8.1448 8.1475 8.1475 8.6013 8.6013 8.6106 8.6106 10.6585 10.6585 10.6834 10.6834 11.5031 11.5031 11.5085 11.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2894-0.0000 ( 5971 PWs) bands (ev): -1.5751 -1.5751 -1.2905 -1.2905 1.6192 1.6192 1.6893 1.6893 4.4352 4.4352 4.6758 4.6758 5.0638 5.0638 5.7962 5.7962 6.4726 6.4726 6.6622 6.6622 7.3456 7.3456 7.7148 7.7148 8.1427 8.1427 8.3025 8.3025 9.2515 9.2515 9.6148 9.6148 9.7903 9.7903 10.5941 10.5941 10.8847 10.8847 11.0605 11.0605 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 0.7646 0.7646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2894 0.1379 ( 5973 PWs) bands (ev): -1.5255 -1.5255 -1.3228 -1.3228 1.6146 1.6146 1.6657 1.6657 4.1924 4.1924 4.4118 4.4118 5.5917 5.5917 6.0781 6.0781 6.5614 6.5614 6.6412 6.6412 7.3310 7.3310 7.5857 7.5857 8.0703 8.0703 8.2280 8.2280 8.9690 8.9690 9.3252 9.3252 9.8923 9.8923 10.6905 10.6905 11.1501 11.1501 11.2535 11.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2894-0.2758 ( 5978 PWs) bands (ev): -1.4159 -1.4159 -1.4150 -1.4150 1.6224 1.6224 1.6285 1.6285 4.1411 4.1411 4.1505 4.1505 6.1409 6.1409 6.1505 6.1505 6.6953 6.6953 6.7027 6.7027 7.3141 7.3141 7.3237 7.3237 8.1264 8.1264 8.1302 8.1302 8.8068 8.8068 8.8079 8.8079 10.4359 10.4359 10.4500 10.4500 11.1005 11.1005 11.1015 11.1015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5982 PWs) bands (ev): -0.9984 -0.9984 -0.4097 -0.4097 0.2647 0.2647 0.5542 0.5542 5.1577 5.1577 5.3446 5.3446 5.8255 5.8255 5.9557 5.9557 6.1609 6.1609 6.7333 6.7333 6.8817 6.8817 7.2107 7.2107 7.6617 7.6617 8.1492 8.1492 8.2646 8.2646 8.2913 8.2913 11.5606 11.5606 11.5844 11.5844 11.8691 11.8692 12.0572 12.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1379 ( 5997 PWs) bands (ev): -0.9194 -0.9194 -0.5045 -0.5045 0.3072 0.3072 0.5124 0.5124 5.2160 5.2160 5.3868 5.3868 5.9084 5.9084 5.9994 5.9994 6.1506 6.1506 6.6678 6.6678 6.7645 6.7645 7.0705 7.0705 7.7639 7.7639 8.0426 8.0426 8.2102 8.2102 8.2331 8.2331 11.5704 11.5704 11.7555 11.7556 11.9134 11.9134 12.1687 12.1688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2758 ( 5996 PWs) bands (ev): -0.7202 -0.7202 -0.7192 -0.7192 0.4086 0.4086 0.4117 0.4117 5.3389 5.3389 5.3479 5.3479 6.0234 6.0234 6.0510 6.0510 6.3151 6.3151 6.3170 6.3170 6.8447 6.8447 6.8498 6.8498 7.8898 7.8898 7.8998 7.8998 8.1462 8.1462 8.1681 8.1681 11.7708 11.7708 11.8048 11.8049 12.1126 12.1128 12.1302 12.1305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1447-0.0000 ( 5992 PWs) bands (ev): -0.8992 -0.8992 -0.4085 -0.4085 0.3418 0.3418 0.5874 0.5874 4.7653 4.7653 5.0225 5.0225 5.7032 5.7032 6.0031 6.0031 6.3463 6.3463 6.6531 6.6531 6.8360 6.8360 7.2226 7.2226 8.1349 8.1349 8.2045 8.2045 8.3949 8.3949 8.6886 8.6886 10.5817 10.5817 11.0592 11.0592 11.6415 11.6416 11.7852 11.7907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1447 0.1379 ( 5994 PWs) bands (ev): -0.8309 -0.8309 -0.4840 -0.4840 0.3753 0.3753 0.5498 0.5498 4.7968 4.7968 5.1638 5.1638 5.5905 5.5905 5.9923 5.9923 6.3808 6.3808 6.7461 6.7461 6.8015 6.8015 7.1384 7.1384 8.0272 8.0272 8.1325 8.1325 8.2677 8.2677 8.4813 8.4813 10.8643 10.8643 11.4330 11.4330 11.6784 11.6785 11.8410 11.8411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1447-0.2758 ( 5988 PWs) bands (ev): -0.6616 -0.6616 -0.6607 -0.6607 0.4592 0.4592 0.4620 0.4620 5.0056 5.0056 5.0102 5.0102 5.7691 5.7691 5.7892 5.7892 6.5830 6.5830 6.5833 6.5833 6.9741 6.9741 6.9800 6.9800 8.0000 8.0000 8.0074 8.0074 8.1846 8.1846 8.1974 8.1974 11.4493 11.4493 11.4648 11.4648 11.9510 11.9511 11.9515 11.9515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2894-0.0000 ( 5979 PWs) bands (ev): -0.6675 -0.6675 -0.4696 -0.4696 0.5031 0.5031 0.6052 0.6052 4.4425 4.4425 4.6037 4.6037 5.4203 5.4203 5.6892 5.6892 6.6092 6.6092 6.6925 6.6925 6.9904 6.9904 7.1871 7.1871 8.4420 8.4420 8.7621 8.7621 9.0069 9.0069 9.3607 9.3607 9.5063 9.5063 10.0256 10.0256 10.6349 10.6350 10.9941 10.9941 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2894 0.1379 ( 5977 PWs) bands (ev): -0.6347 -0.6347 -0.4940 -0.4940 0.5129 0.5129 0.5855 0.5855 4.4831 4.4831 4.6640 4.6640 5.3886 5.3886 5.6280 5.6280 6.6785 6.6785 6.7918 6.7918 7.0208 7.0208 7.1605 7.1605 8.2253 8.2253 8.4051 8.4051 8.5633 8.5633 8.8074 8.8074 10.1598 10.1598 10.6346 10.6346 11.1926 11.1926 11.4214 11.4214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2894-0.2758 ( 5972 PWs) bands (ev): -0.5604 -0.5604 -0.5599 -0.5599 0.5436 0.5436 0.5448 0.5448 4.6195 4.6195 4.6203 4.6203 5.4529 5.4529 5.4608 5.4608 6.8485 6.8485 6.8500 6.8500 7.1296 7.1296 7.1326 7.1326 8.0563 8.0563 8.0598 8.0598 8.3275 8.3275 8.3284 8.3284 11.1396 11.1397 11.1434 11.1435 11.5027 11.5028 11.5044 11.5044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1447-0.1379 ( 6002 PWs) bands (ev): -2.5659 -2.5659 -1.9224 -1.9224 2.1246 2.1246 2.6310 2.6310 4.3149 4.3149 5.8314 5.8314 5.9727 5.9727 6.2342 6.2342 6.5373 6.5373 6.9752 6.9752 7.3841 7.3841 7.6518 7.6518 8.9658 8.9658 9.0039 9.0039 9.1567 9.1567 9.2908 9.2908 9.6177 9.6177 9.7604 9.7604 10.4660 10.4660 10.6351 10.6352 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 0.7243 0.7243 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2894-0.1379 ( 5997 PWs) bands (ev): -2.2741 -2.2741 -2.0158 -2.0158 2.0402 2.0402 2.2424 2.2424 4.8506 4.8506 5.6513 5.6513 5.9224 5.9224 6.1791 6.1791 6.6323 6.6323 6.9496 6.9496 7.5012 7.5012 7.7580 7.7580 8.4156 8.4156 8.5766 8.5766 9.2216 9.2216 9.2633 9.2633 10.0418 10.0418 10.0897 10.0897 10.2459 10.2459 10.7140 10.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1447-0.1379 ( 5992 PWs) bands (ev): -2.3646 -2.3646 -1.7575 -1.7575 2.0932 2.0932 2.4432 2.4432 4.3801 4.3801 5.1277 5.1277 5.5641 5.5641 6.3409 6.3409 6.4415 6.4415 6.9339 6.9339 7.2896 7.2896 7.8431 7.8431 8.4273 8.4273 8.8286 8.8286 9.0611 9.0611 9.3797 9.3797 9.7289 9.7289 10.2452 10.2452 10.5679 10.5679 10.8559 10.8559 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2894-0.1379 ( 5986 PWs) bands (ev): -2.0843 -2.0843 -1.8403 -1.8403 2.0417 2.0417 2.1941 2.1941 4.6443 4.6443 4.9476 4.9476 5.6312 5.6312 6.0241 6.0241 6.6732 6.6732 6.8555 6.8555 7.4934 7.4934 7.7307 7.7307 8.2724 8.2724 8.5603 8.5603 9.3542 9.3542 9.5925 9.5925 9.8737 9.8737 10.2848 10.2848 10.4622 10.4622 10.7177 10.7177 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 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1447-0.1379 ( 5993 PWs) bands (ev): -1.7731 -1.7731 -1.2698 -1.2698 1.5605 1.5605 1.6662 1.6662 4.3673 4.3673 4.8962 4.8962 5.3643 5.3643 6.3757 6.3757 6.5636 6.5636 6.6957 6.6957 7.0200 7.0200 7.6421 7.6421 7.9552 7.9552 8.2767 8.2767 8.5798 8.5798 8.9572 8.9572 10.3910 10.3910 10.9621 10.9621 11.1049 11.1049 11.4874 11.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2894-0.1379 ( 5973 PWs) bands (ev): -1.5255 -1.5255 -1.3228 -1.3228 1.6146 1.6146 1.6657 1.6657 4.1924 4.1924 4.4119 4.4119 5.5917 5.5917 6.0781 6.0781 6.5614 6.5614 6.6412 6.6412 7.3310 7.3310 7.5857 7.5857 8.0703 8.0703 8.2280 8.2280 8.9690 8.9690 9.3252 9.3252 9.8923 9.8923 10.6905 10.6905 11.1501 11.1501 11.2535 11.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1447-0.1379 ( 5994 PWs) bands (ev): -0.8309 -0.8309 -0.4840 -0.4840 0.3753 0.3753 0.5498 0.5498 4.7968 4.7968 5.1638 5.1638 5.5904 5.5904 5.9923 5.9923 6.3808 6.3808 6.7461 6.7461 6.8015 6.8015 7.1384 7.1384 8.0272 8.0272 8.1325 8.1325 8.2677 8.2677 8.4813 8.4813 10.8643 10.8643 11.4330 11.4330 11.6784 11.6784 11.8411 11.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2894-0.1379 ( 5977 PWs) bands (ev): -0.6347 -0.6347 -0.4940 -0.4940 0.5129 0.5129 0.5855 0.5855 4.4831 4.4831 4.6640 4.6640 5.3885 5.3885 5.6281 5.6281 6.6785 6.6785 6.7918 6.7918 7.0208 7.0208 7.1605 7.1605 8.2253 8.2253 8.4051 8.4051 8.5633 8.5633 8.8074 8.8074 10.1598 10.1598 10.6346 10.6346 11.1926 11.1926 11.4214 11.4214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6309 ev ! total energy = -86.79778212 Ry Harris-Foulkes estimate = -86.79778212 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 36.89559408 Ry hartree contribution = 1.69523441 Ry xc contribution = -53.11166401 Ry ewald contribution = -72.27680823 Ry smearing contrib. (-TS) = -0.00013836 Ry convergence has been achieved in 10 iterations Writing output data file ZrGe.save init_run : 2.53s CPU 2.63s WALL ( 1 calls) electrons : 45.74s CPU 46.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.43s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.38s CPU 42.14s WALL ( 11 calls) sum_band : 4.24s CPU 4.33s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.06s CPU 0.07s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 1012 calls) cegterg : 39.97s CPU 40.55s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.14s WALL ( 484 calls) addusdens : 0.04s CPU 0.04s WALL ( 11 calls) Called by *egterg: h_psi : 25.23s CPU 25.64s WALL ( 2506 calls) s_psi : 0.72s CPU 0.90s WALL ( 2506 calls) g_psi : 0.10s CPU 0.09s WALL ( 1978 calls) cdiaghg : 11.18s CPU 11.24s WALL ( 2418 calls) cegterg:over : 1.49s CPU 1.48s WALL ( 1978 calls) cegterg:upda : 1.58s CPU 1.53s WALL ( 1978 calls) cegterg:last : 0.54s CPU 0.51s WALL ( 543 calls) cdiaghg:chol : 0.73s CPU 0.67s WALL ( 2418 calls) cdiaghg:inve : 0.34s CPU 0.35s WALL ( 2418 calls) cdiaghg:para : 0.61s CPU 0.65s WALL ( 4836 calls) Called by h_psi: h_psi:vloc : 22.02s CPU 22.48s WALL ( 2506 calls) h_psi:vnl : 3.12s CPU 3.06s WALL ( 2506 calls) add_vuspsi : 1.32s CPU 1.29s WALL ( 2506 calls) General routines calbec : 2.21s CPU 2.19s WALL ( 2990 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) fftw : 24.22s CPU 24.63s WALL ( 291532 calls) Parallel routines fft_scatter : 9.67s CPU 9.75s WALL ( 291743 calls) PWSCF : 50.63s CPU 54.13s WALL This run was terminated on: 18:53:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=