Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:53 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 31 31 9 1245 1245 186 Max 32 32 10 1250 1250 195 Sum 1141 1141 325 44911 44911 6895 bravais-lattice index = 14 lattice parameter (alat) = 7.1394 a.u. unit-cell volume = 939.9492 (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)= 7.139385 celldm(2)= 1.400476 celldm(3)= 1.844362 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 1.400476 0.000000 ) a(3) = ( 0.000000 0.000000 1.844362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.714043 -0.000000 ) b(3) = ( 0.000000 0.000000 0.542193 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 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 0.1355482), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2710964), wk = 0.0071429 k( 4) = ( 0.0000000 0.1428085 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1428085 0.1355482), wk = 0.0142857 k( 6) = ( 0.0000000 0.1428085 -0.2710964), wk = 0.0142857 k( 7) = ( 0.0000000 0.2856171 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2856171 0.1355482), wk = 0.0142857 k( 9) = ( 0.0000000 0.2856171 -0.2710964), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1355482), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2710964), wk = 0.0142857 k( 13) = ( 0.1428571 0.1428085 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1428085 0.1355482), wk = 0.0285714 k( 15) = ( 0.1428571 0.1428085 -0.2710964), wk = 0.0285714 k( 16) = ( 0.1428571 0.2856171 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2856171 0.1355482), wk = 0.0285714 k( 18) = ( 0.1428571 0.2856171 -0.2710964), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1355482), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2710964), wk = 0.0142857 k( 22) = ( 0.2857143 0.1428085 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1428085 0.1355482), wk = 0.0285714 k( 24) = ( 0.2857143 0.1428085 -0.2710964), wk = 0.0285714 k( 25) = ( 0.2857143 0.2856171 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2856171 0.1355482), wk = 0.0285714 k( 27) = ( 0.2857143 0.2856171 -0.2710964), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1355482), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2710964), wk = 0.0142857 k( 31) = ( 0.4285714 0.1428085 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1428085 0.1355482), wk = 0.0285714 k( 33) = ( 0.4285714 0.1428085 -0.2710964), wk = 0.0285714 k( 34) = ( 0.4285714 0.2856171 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2856171 0.1355482), wk = 0.0285714 k( 36) = ( 0.4285714 0.2856171 -0.2710964), wk = 0.0285714 k( 37) = ( 0.0000000 0.1428085 -0.1355482), wk = 0.0142857 k( 38) = ( 0.0000000 0.2856171 -0.1355482), wk = 0.0142857 k( 39) = ( -0.1428571 0.1428085 -0.1355482), wk = 0.0285714 k( 40) = ( -0.1428571 0.2856171 -0.1355482), wk = 0.0285714 k( 41) = ( -0.2857143 0.1428085 -0.1355482), wk = 0.0285714 k( 42) = ( -0.2857143 0.2856171 -0.1355482), wk = 0.0285714 k( 43) = ( -0.4285714 0.1428085 -0.1355482), wk = 0.0285714 k( 44) = ( -0.4285714 0.2856171 -0.1355482), 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: 44911 G-vectors FFT dimensions: ( 36, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 336, 40) NL pseudopotentials 0.51 Mb ( 168, 200) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1250) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 336, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.24 Mb ( 200, 2, 40) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 31.98914, renormalised to 32.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.5 secs total energy = -85.18609608 Ry Harris-Foulkes estimate = -85.29019187 Ry estimated scf accuracy < 0.16367925 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 3.3 total cpu time spent up to now is 18.5 secs total energy = -85.21325800 Ry Harris-Foulkes estimate = -85.27922088 Ry estimated scf accuracy < 0.12614601 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 2.3 total cpu time spent up to now is 22.6 secs total energy = -85.24248909 Ry Harris-Foulkes estimate = -85.24305953 Ry estimated scf accuracy < 0.00165668 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.18E-06, avg # of iterations = 13.4 total cpu time spent up to now is 32.4 secs total energy = -85.24467818 Ry Harris-Foulkes estimate = -85.24529119 Ry estimated scf accuracy < 0.00152239 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.76E-06, avg # of iterations = 2.5 total cpu time spent up to now is 35.9 secs total energy = -85.24466047 Ry Harris-Foulkes estimate = -85.24479571 Ry estimated scf accuracy < 0.00031922 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 5.3 total cpu time spent up to now is 42.0 secs total energy = -85.24474829 Ry Harris-Foulkes estimate = -85.24482016 Ry estimated scf accuracy < 0.00027226 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 45.8 secs total energy = -85.24478334 Ry Harris-Foulkes estimate = -85.24479286 Ry estimated scf accuracy < 0.00002427 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 4.2 total cpu time spent up to now is 50.9 secs total energy = -85.24478956 Ry Harris-Foulkes estimate = -85.24479132 Ry estimated scf accuracy < 0.00000688 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.8 total cpu time spent up to now is 54.2 secs total energy = -85.24478898 Ry Harris-Foulkes estimate = -85.24479014 Ry estimated scf accuracy < 0.00000284 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 3.3 total cpu time spent up to now is 58.9 secs total energy = -85.24478977 Ry Harris-Foulkes estimate = -85.24478980 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 5.5 total cpu time spent up to now is 65.3 secs total energy = -85.24478983 Ry Harris-Foulkes estimate = -85.24478989 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.6 total cpu time spent up to now is 69.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5603 PWs) bands (ev): -2.1774 -2.1774 -1.0267 -1.0267 3.7320 3.7320 3.9738 3.9738 4.9644 4.9644 5.4972 5.4972 6.2914 6.2914 6.3474 6.3474 6.4775 6.4775 6.6422 6.6422 7.7754 7.7754 8.1207 8.1207 8.8783 8.8783 9.6341 9.6341 9.8977 9.8977 9.8989 9.8989 10.0217 10.0217 10.2103 10.2103 10.5493 10.5493 10.8660 10.8660 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 0.9997 0.9997 0.9997 0.9997 0.3014 0.3014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1355 ( 5598 PWs) bands (ev): -2.0350 -2.0350 -1.2302 -1.2302 3.8024 3.8024 4.2670 4.2670 4.5634 4.5634 5.6212 5.6212 5.6593 5.6593 6.3959 6.3959 7.0533 7.0533 7.1018 7.1018 7.6275 7.6275 7.9234 7.9234 9.2006 9.2006 9.2779 9.2779 9.4707 9.4707 9.5408 9.5408 10.0741 10.0741 10.7148 10.7148 10.7702 10.7702 11.1943 11.1944 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 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2711 ( 5586 PWs) bands (ev): -1.6615 -1.6615 -1.6615 -1.6615 4.0558 4.0558 4.0559 4.0559 4.9710 4.9710 4.9710 4.9710 5.9595 5.9595 5.9597 5.9597 7.4621 7.4621 7.4621 7.4621 7.7819 7.7819 7.7821 7.7821 9.0024 9.0024 9.0024 9.0024 9.4614 9.4614 9.4614 9.4614 10.4477 10.4477 10.4478 10.4478 10.9120 10.9120 10.9120 10.9120 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 0.1428-0.0000 ( 5593 PWs) bands (ev): -2.0382 -2.0382 -1.0952 -1.0952 3.6732 3.6732 3.9516 3.9516 4.7068 4.7068 5.5286 5.5286 6.0855 6.0855 6.4249 6.4249 6.6754 6.6754 6.9971 6.9971 7.6975 7.6975 8.3340 8.3340 8.8443 8.8443 9.1623 9.1623 9.6353 9.6353 10.0181 10.0181 10.1652 10.1652 10.4929 10.4929 10.7674 10.7674 11.2630 11.2632 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 0.3589 0.3589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1428 0.1355 ( 5580 PWs) bands (ev): -1.9131 -1.9131 -1.2482 -1.2482 3.5022 3.5022 4.0259 4.0259 4.7327 4.7327 5.6364 5.6364 6.1886 6.1886 6.2564 6.2564 6.7692 6.7692 7.2518 7.2518 7.7451 7.7451 8.2166 8.2166 8.7443 8.7443 9.2890 9.2890 9.4414 9.4414 9.7885 9.7885 10.1531 10.1531 10.2100 10.2100 11.1437 11.1438 11.2881 11.2882 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 0.1428-0.2711 ( 5592 PWs) bands (ev): -1.5945 -1.5945 -1.5945 -1.5945 3.6212 3.6212 3.6212 3.6212 5.4784 5.4784 5.4785 5.4785 5.9196 5.9196 5.9197 5.9197 7.3478 7.3478 7.3479 7.3479 8.0451 8.0451 8.0452 8.0452 8.6426 8.6426 8.6427 8.6427 9.6953 9.6953 9.6953 9.6953 10.4746 10.4746 10.4746 10.4746 10.7158 10.7158 10.7159 10.7159 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 0.2856-0.0000 ( 5588 PWs) bands (ev): -1.6921 -1.6921 -1.3239 -1.3239 3.5485 3.5485 3.6351 3.6351 5.1004 5.1004 5.6786 5.6786 5.6911 5.6911 6.0075 6.0075 7.1410 7.1410 7.6546 7.6546 7.7642 7.7642 7.9607 7.9607 8.4807 8.4807 9.0077 9.0077 9.8485 9.8485 10.3136 10.3136 10.3621 10.3621 10.7189 10.7189 10.8001 10.8001 11.1146 11.1147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2856 0.1355 ( 5599 PWs) bands (ev): -1.6252 -1.6252 -1.3616 -1.3616 3.2685 3.2685 3.4426 3.4426 5.4972 5.4972 5.7362 5.7362 5.9693 5.9693 6.1906 6.1906 7.0575 7.0575 7.4503 7.4503 7.8461 7.8461 8.0017 8.0017 8.4303 8.4303 8.8293 8.8293 9.7807 9.7807 9.9814 9.9814 10.4126 10.4126 10.5938 10.5938 10.8308 10.8308 10.9669 10.9669 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 0.8928 0.8928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2856-0.2711 ( 5610 PWs) bands (ev): -1.4788 -1.4788 -1.4788 -1.4788 3.1653 3.1653 3.1654 3.1654 5.8619 5.8619 5.8620 5.8620 6.2788 6.2788 6.2789 6.2789 7.0806 7.0806 7.0807 7.0807 8.0471 8.0471 8.0471 8.0471 8.4316 8.4316 8.4317 8.4317 9.7346 9.7346 9.7347 9.7347 10.6390 10.6390 10.6390 10.6390 10.7231 10.7231 10.7232 10.7232 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 ( 5604 PWs) bands (ev): -1.9597 -1.9597 -0.8707 -0.8707 3.6478 3.6478 4.0761 4.0761 4.2126 4.2126 5.2251 5.2251 5.7780 5.7780 6.4695 6.4695 6.6950 6.6950 6.9445 6.9445 7.8554 7.8554 8.3985 8.3985 8.5286 8.5286 9.2716 9.2716 9.5102 9.5102 9.5336 9.5336 10.3316 10.3316 10.5218 10.5218 10.7398 10.7398 11.5161 11.5161 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 0.1355 ( 5603 PWs) bands (ev): -1.8238 -1.8238 -1.0614 -1.0614 3.7008 3.7008 4.0144 4.0144 4.4935 4.4935 5.1400 5.1400 5.4930 5.4930 6.1395 6.1395 7.1520 7.1520 7.2080 7.2080 7.8826 7.8826 8.0519 8.0519 8.8359 8.8359 8.9933 8.9933 9.4149 9.4149 9.6809 9.6809 9.9413 9.9413 10.6798 10.6798 11.0008 11.0008 11.7421 11.7421 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2711 ( 5616 PWs) bands (ev): -1.4695 -1.4695 -1.4678 -1.4678 3.8393 3.8393 3.8595 3.8595 4.9782 4.9782 4.9892 4.9892 5.5006 5.5006 5.5172 5.5172 7.5727 7.5727 7.5843 7.5843 7.8099 7.8099 7.8122 7.8122 8.8200 8.8200 8.8225 8.8225 9.3884 9.3884 9.4062 9.4062 10.5918 10.5918 10.6289 10.6289 11.3465 11.3465 11.3714 11.3714 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 0.1428-0.0000 ( 5606 PWs) bands (ev): -1.8262 -1.8262 -0.9330 -0.9330 3.6048 3.6048 3.8969 3.8969 4.4182 4.4182 5.1898 5.1898 5.4592 5.4592 6.3425 6.3425 7.0915 7.0915 7.1000 7.1000 7.7608 7.7608 8.4185 8.4185 8.5865 8.5865 9.0221 9.0221 9.7690 9.7690 9.9082 9.9082 10.3899 10.3899 10.5375 10.5375 10.6459 10.6459 11.1479 11.1479 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1428 0.1355 ( 5603 PWs) bands (ev): -1.7072 -1.7072 -1.0772 -1.0772 3.5450 3.5450 3.8235 3.8235 4.5872 4.5872 5.1366 5.1366 5.4042 5.4042 6.5076 6.5076 6.9104 6.9104 7.4241 7.4241 7.8136 7.8136 8.2836 8.2836 8.7330 8.7330 9.0067 9.0067 9.4816 9.4816 9.7515 9.7515 9.9810 9.9810 10.6669 10.6669 10.9216 10.9216 11.3019 11.3019 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 0.8956 0.8956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1428-0.2711 ( 5610 PWs) bands (ev): -1.4055 -1.4055 -1.4039 -1.4039 3.6111 3.6111 3.6302 3.6302 4.8390 4.8390 4.8445 4.8445 5.9365 5.9365 5.9405 5.9405 7.3734 7.3734 7.3770 7.3770 8.0523 8.0523 8.0635 8.0635 8.8915 8.8915 8.8984 8.8984 9.3052 9.3052 9.3132 9.3132 10.3795 10.3795 10.4136 10.4136 11.2212 11.2212 11.2337 11.2337 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 0.2856-0.0000 ( 5599 PWs) bands (ev): -1.4953 -1.4953 -1.1458 -1.1458 3.5082 3.5082 3.5836 3.5836 4.9451 4.9451 5.1172 5.1172 5.3682 5.3682 5.8815 5.8815 7.2603 7.2603 7.5273 7.5273 7.8228 7.8228 8.0735 8.0735 8.5986 8.5986 8.8249 8.8249 10.0432 10.0432 10.3201 10.3201 10.5326 10.5326 10.7064 10.7064 11.0770 11.0770 11.1559 11.1560 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 0.0815 0.0815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2856 0.1355 ( 5609 PWs) bands (ev): -1.4325 -1.4325 -1.1827 -1.1827 3.3400 3.3400 3.4503 3.4503 4.8413 4.8413 4.9773 4.9773 5.8175 5.8175 6.3819 6.3819 7.1472 7.1472 7.3755 7.3755 7.9362 7.9362 8.0412 8.0412 8.6473 8.6473 8.9888 8.9888 9.6707 9.6707 9.9546 9.9546 10.2305 10.2305 10.6498 10.6498 10.8232 10.8232 11.1902 11.1902 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 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2856-0.2711 ( 5620 PWs) bands (ev): -1.2949 -1.2949 -1.2942 -1.2942 3.2562 3.2562 3.2637 3.2637 4.8577 4.8577 4.8618 4.8618 6.5267 6.5267 6.5321 6.5321 7.1156 7.1156 7.1260 7.1260 7.9733 7.9733 7.9826 7.9826 9.0334 9.0334 9.0380 9.0380 9.4268 9.4268 9.4415 9.4415 10.1477 10.1477 10.1721 10.1721 10.9945 10.9945 11.0028 11.0028 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 ( 5610 PWs) bands (ev): -1.3201 -1.3201 -0.4053 -0.4053 2.5736 2.5736 2.7012 2.7012 4.8584 4.8584 5.0871 5.0871 6.0197 6.0197 6.7776 6.7776 6.9253 6.9253 7.0225 7.0225 7.2558 7.2558 7.7828 7.7828 8.7005 8.7005 8.7571 8.7571 9.0786 9.0786 9.1521 9.1521 10.5480 10.5480 11.1680 11.1680 11.8767 11.8767 11.8904 11.8905 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 0.1355 ( 5623 PWs) bands (ev): -1.2031 -1.2031 -0.5610 -0.5610 2.5982 2.5982 2.6900 2.6900 5.1021 5.1021 5.1296 5.1296 5.7360 5.7360 6.4254 6.4254 7.0306 7.0306 7.1523 7.1523 7.3842 7.3842 7.8242 7.8242 8.5542 8.5542 8.6335 8.6335 9.0966 9.0966 9.1666 9.1666 10.6645 10.6645 11.4494 11.4494 11.8699 11.8699 12.3746 12.3748 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 = 0.2857-0.0000-0.2711 ( 5606 PWs) bands (ev): -0.9017 -0.9017 -0.8995 -0.8995 2.6445 2.6445 2.6569 2.6569 5.2988 5.2988 5.3123 5.3123 5.7605 5.7605 5.7643 5.7643 7.2196 7.2196 7.2210 7.2210 7.5708 7.5708 7.5838 7.5838 8.5657 8.5657 8.5827 8.5827 9.0552 9.0552 9.0781 9.0781 11.3585 11.3585 11.3776 11.3776 12.0226 12.0227 12.0251 12.0251 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 0.1428-0.0000 ( 5622 PWs) bands (ev): -1.2038 -1.2038 -0.4513 -0.4513 2.6064 2.6064 2.7194 2.7194 4.9004 4.9004 4.9289 4.9289 5.6591 5.6591 6.7359 6.7359 7.0013 7.0013 7.0569 7.0569 7.3507 7.3507 8.0448 8.0448 8.6094 8.6094 8.7706 8.7706 9.4533 9.4533 9.4867 9.4867 10.4906 10.4906 10.7450 10.7450 11.6370 11.6370 11.6785 11.6786 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 0.1428 0.1355 ( 5610 PWs) bands (ev): -1.1020 -1.1020 -0.5708 -0.5708 2.6205 2.6205 2.7016 2.7016 4.6754 4.6754 5.2400 5.2400 5.5970 5.5970 6.6794 6.6794 6.9964 6.9964 7.1044 7.1044 7.5286 7.5286 8.0343 8.0343 8.5366 8.5366 8.7415 8.7415 9.1016 9.1016 9.3083 9.3083 10.7585 10.7585 11.1217 11.1218 11.5113 11.5113 11.8050 11.8051 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 0.1428-0.2711 ( 5604 PWs) bands (ev): -0.8462 -0.8462 -0.8441 -0.8441 2.6528 2.6528 2.6651 2.6651 4.8345 4.8345 4.8364 4.8364 6.2513 6.2513 6.2527 6.2527 7.0646 7.0646 7.0808 7.0808 7.7989 7.7989 7.8016 7.8016 8.6667 8.6667 8.6811 8.6811 8.9572 8.9572 8.9715 8.9715 11.1992 11.1992 11.2235 11.2235 11.6702 11.6702 11.6708 11.6708 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 0.2856-0.0000 ( 5613 PWs) bands (ev): -0.9176 -0.9176 -0.6217 -0.6217 2.6650 2.6650 2.7131 2.7131 4.7513 4.7513 4.8844 4.8844 5.5944 5.5944 6.2320 6.2320 6.9966 6.9966 7.1436 7.1436 7.8108 7.8108 8.2558 8.2558 8.6385 8.6385 8.6815 8.6815 9.8824 9.8824 10.0672 10.0672 10.1506 10.1506 10.6543 10.6543 11.2392 11.2392 11.5095 11.5096 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 0.9999 0.9999 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2856 0.1355 ( 5621 PWs) bands (ev): -0.8652 -0.8652 -0.6542 -0.6542 2.6523 2.6523 2.6853 2.6853 4.5275 4.5275 4.7287 4.7287 6.0253 6.0253 6.5305 6.5305 7.0393 7.0393 7.0740 7.0740 7.8236 7.8236 8.1003 8.1003 8.5637 8.5637 8.6781 8.6781 9.4750 9.4750 9.6094 9.6094 10.4480 10.4480 10.8387 10.8387 11.3702 11.3702 11.5620 11.5620 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 0.2856-0.2711 ( 5626 PWs) bands (ev): -0.7503 -0.7503 -0.7493 -0.7493 2.6443 2.6443 2.6507 2.6507 4.4904 4.4904 4.4922 4.4922 6.7065 6.7065 6.7201 6.7201 6.9180 6.9180 6.9412 6.9412 7.8913 7.8913 7.8983 7.8983 8.5933 8.5933 8.5995 8.5995 9.2358 9.2358 9.2370 9.2370 10.7597 10.7597 10.7731 10.7731 11.3028 11.3028 11.3116 11.3116 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 ( 5640 PWs) bands (ev): -0.2968 -0.2968 0.3616 0.3616 1.0467 1.0467 1.4128 1.4128 5.7229 5.7229 5.7493 5.7493 6.3168 6.3168 6.4482 6.4482 6.5416 6.5416 6.7664 6.7664 7.0879 7.0879 7.6183 7.6183 8.1971 8.1971 8.6764 8.6764 8.8467 8.8467 8.9883 8.9883 11.7015 11.7015 11.7855 11.7855 12.0977 12.0977 12.7692 12.7694 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 0.1355 ( 5630 PWs) bands (ev): -0.2089 -0.2089 0.2551 0.2551 1.1001 1.1001 1.3595 1.3595 5.7971 5.7971 5.9038 5.9038 6.1660 6.1660 6.4925 6.4925 6.6869 6.6869 6.7473 6.7473 6.8455 6.8455 7.4319 7.4319 8.3216 8.3216 8.6831 8.6831 8.7347 8.7347 8.8945 8.8945 11.9638 11.9639 11.9923 11.9923 12.2917 12.2917 12.8299 12.8309 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 = 0.4286-0.0000-0.2711 ( 5638 PWs) bands (ev): 0.0138 0.0138 0.0143 0.0143 1.2278 1.2278 1.2318 1.2318 5.9378 5.9378 5.9555 5.9555 6.3417 6.3417 6.3448 6.3448 6.6087 6.6087 6.6296 6.6296 7.0394 7.0394 7.0570 7.0570 8.5219 8.5219 8.5487 8.5487 8.7200 8.7200 8.7507 8.7507 12.3542 12.3543 12.3650 12.3650 12.5863 12.5863 12.5963 12.5964 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 0.1428-0.0000 ( 5625 PWs) bands (ev): -0.2118 -0.2118 0.3229 0.3229 1.1369 1.1369 1.4348 1.4348 5.3922 5.3922 5.5502 5.5502 5.9652 5.9652 6.5076 6.5076 6.7670 6.7670 6.9494 6.9494 7.1744 7.1744 7.7157 7.7157 8.5261 8.5261 8.8170 8.8170 9.0546 9.0546 9.0855 9.0855 10.9170 10.9170 11.4760 11.4761 11.7697 11.7697 12.2319 12.2320 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 0.1428 0.1355 ( 5622 PWs) bands (ev): -0.1339 -0.1339 0.2484 0.2484 1.1644 1.1644 1.3807 1.3807 5.3940 5.3940 5.7990 5.7990 5.8972 5.8972 6.5128 6.5128 6.7406 6.7406 7.0022 7.0022 7.0744 7.0744 7.5429 7.5429 8.5084 8.5084 8.7203 8.7203 8.8976 8.8976 8.9206 8.9206 11.3232 11.3232 11.7693 11.7693 12.0147 12.0147 12.3057 12.3057 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 0.1428-0.2711 ( 5616 PWs) bands (ev): 0.0575 0.0575 0.0581 0.0581 1.2589 1.2589 1.2624 1.2624 5.5744 5.5744 5.5871 5.5871 6.3526 6.3526 6.3603 6.3603 6.7504 6.7504 6.7612 6.7612 7.2636 7.2636 7.2693 7.2693 8.5863 8.5863 8.6059 8.6059 8.7096 8.7096 8.7287 8.7287 12.0601 12.0601 12.0618 12.0618 12.2697 12.2697 12.2725 12.2725 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 0.2856-0.0000 ( 5619 PWs) bands (ev): -0.0054 -0.0054 0.2020 0.2020 1.3125 1.3125 1.4291 1.4291 5.1546 5.1546 5.4081 5.4081 5.5793 5.5793 5.9973 5.9973 7.0667 7.0667 7.1226 7.1226 7.6488 7.6488 7.8537 7.8537 8.9754 8.9754 9.2039 9.2039 9.4773 9.4773 9.7115 9.7115 9.8751 9.8751 10.3769 10.3769 10.8423 10.8423 11.1895 11.1896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2856 0.1355 ( 5621 PWs) bands (ev): 0.0397 0.0397 0.1907 0.1907 1.2970 1.2970 1.3840 1.3840 5.1630 5.1630 5.3614 5.3614 5.8126 5.8126 6.1094 6.1094 7.0672 7.0672 7.1347 7.1347 7.5182 7.5182 7.6635 7.6635 8.7543 8.7543 8.8896 8.8896 9.0852 9.0852 9.1907 9.1907 10.5859 10.5859 10.8542 10.8542 11.4927 11.4927 11.7399 11.7399 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 = 0.4286 0.2856-0.2711 ( 5626 PWs) bands (ev): 0.1322 0.1322 0.1326 0.1326 1.3092 1.3092 1.3106 1.3106 5.2530 5.2530 5.2575 5.2575 6.1527 6.1527 6.1586 6.1586 7.0571 7.0571 7.0575 7.0575 7.4846 7.4846 7.4852 7.4852 8.5863 8.5863 8.5934 8.5934 8.8489 8.8489 8.8507 8.8507 11.5153 11.5153 11.5165 11.5165 11.7681 11.7681 11.7717 11.7717 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 0.1428-0.1355 ( 5580 PWs) bands (ev): -1.9131 -1.9131 -1.2482 -1.2482 3.5023 3.5023 4.0259 4.0259 4.7327 4.7327 5.6364 5.6364 6.1886 6.1886 6.2564 6.2564 6.7693 6.7693 7.2517 7.2517 7.7450 7.7450 8.2166 8.2166 8.7443 8.7443 9.2891 9.2891 9.4414 9.4414 9.7885 9.7885 10.1531 10.1531 10.2100 10.2100 11.1437 11.1437 11.2882 11.2882 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 0.2856-0.1355 ( 5599 PWs) bands (ev): -1.6252 -1.6252 -1.3616 -1.3616 3.2685 3.2685 3.4426 3.4426 5.4971 5.4971 5.7362 5.7362 5.9693 5.9693 6.1906 6.1906 7.0575 7.0575 7.4503 7.4503 7.8462 7.8462 8.0017 8.0017 8.4302 8.4302 8.8293 8.8293 9.7807 9.7807 9.9814 9.9814 10.4126 10.4126 10.5938 10.5938 10.8308 10.8308 10.9669 10.9669 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 0.8930 0.8930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1428-0.1355 ( 5603 PWs) bands (ev): -1.7072 -1.7072 -1.0772 -1.0772 3.5450 3.5450 3.8235 3.8235 4.5872 4.5872 5.1366 5.1366 5.4041 5.4041 6.5076 6.5076 6.9105 6.9105 7.4240 7.4240 7.8137 7.8137 8.2836 8.2836 8.7330 8.7330 9.0067 9.0067 9.4816 9.4816 9.7516 9.7516 9.9810 9.9810 10.6669 10.6669 10.9216 10.9216 11.3019 11.3019 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 0.8957 0.8957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2856-0.1355 ( 5609 PWs) bands (ev): -1.4325 -1.4325 -1.1827 -1.1827 3.3400 3.3400 3.4503 3.4503 4.8413 4.8413 4.9774 4.9774 5.8174 5.8174 6.3819 6.3819 7.1472 7.1472 7.3754 7.3754 7.9362 7.9362 8.0413 8.0413 8.6472 8.6472 8.9888 8.9888 9.6707 9.6707 9.9546 9.9546 10.2305 10.2305 10.6498 10.6498 10.8232 10.8232 11.1902 11.1902 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 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1428-0.1355 ( 5610 PWs) bands (ev): -1.1020 -1.1020 -0.5708 -0.5708 2.6205 2.6205 2.7016 2.7016 4.6754 4.6754 5.2400 5.2400 5.5970 5.5970 6.6794 6.6794 6.9964 6.9964 7.1044 7.1044 7.5286 7.5286 8.0342 8.0342 8.5366 8.5366 8.7415 8.7415 9.1016 9.1016 9.3083 9.3083 10.7584 10.7584 11.1218 11.1218 11.5113 11.5114 11.8050 11.8050 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 0.2856-0.1355 ( 5621 PWs) bands (ev): -0.8652 -0.8652 -0.6542 -0.6542 2.6523 2.6523 2.6854 2.6854 4.5275 4.5275 4.7287 4.7287 6.0253 6.0253 6.5306 6.5306 7.0393 7.0393 7.0741 7.0741 7.8237 7.8237 8.1003 8.1003 8.5637 8.5637 8.6781 8.6781 9.4750 9.4750 9.6094 9.6094 10.4480 10.4480 10.8387 10.8387 11.3702 11.3702 11.5620 11.5621 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 0.1428-0.1355 ( 5622 PWs) bands (ev): -0.1339 -0.1339 0.2484 0.2484 1.1644 1.1644 1.3807 1.3807 5.3940 5.3940 5.7990 5.7990 5.8972 5.8972 6.5128 6.5128 6.7406 6.7406 7.0022 7.0022 7.0745 7.0745 7.5428 7.5428 8.5084 8.5084 8.7203 8.7203 8.8976 8.8976 8.9206 8.9206 11.3232 11.3232 11.7693 11.7693 12.0147 12.0147 12.3057 12.3058 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 0.2856-0.1355 ( 5621 PWs) bands (ev): 0.0397 0.0397 0.1907 0.1907 1.2970 1.2970 1.3840 1.3840 5.1630 5.1630 5.3614 5.3614 5.8126 5.8126 6.1094 6.1094 7.0672 7.0672 7.1347 7.1347 7.5183 7.5183 7.6634 7.6634 8.7543 8.7543 8.8896 8.8896 9.0852 9.0852 9.1907 9.1907 10.5859 10.5859 10.8542 10.8542 11.4926 11.4926 11.7399 11.7399 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 the Fermi energy is 10.0102 ev ! total energy = -85.24478984 Ry Harris-Foulkes estimate = -85.24478985 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 36.33395881 Ry hartree contribution = 2.52127660 Ry xc contribution = -51.40183361 Ry ewald contribution = -72.69807221 Ry smearing contrib. (-TS) = -0.00011944 Ry convergence has been achieved in 12 iterations Writing output data file ZrSi.save init_run : 2.78s CPU 3.05s WALL ( 1 calls) electrons : 63.96s CPU 65.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.69s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 55.51s CPU 56.49s WALL ( 13 calls) sum_band : 7.76s CPU 7.86s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.67s CPU 0.69s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.20s WALL ( 1188 calls) cegterg : 51.14s CPU 51.89s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.40s CPU 2.37s WALL ( 572 calls) addusdens : 0.22s CPU 0.24s WALL ( 13 calls) Called by *egterg: h_psi : 32.61s CPU 33.32s WALL ( 2985 calls) s_psi : 2.61s CPU 2.66s WALL ( 2985 calls) g_psi : 0.12s CPU 0.10s WALL ( 2369 calls) cdiaghg : 12.51s CPU 12.60s WALL ( 2897 calls) cegterg:over : 1.78s CPU 1.74s WALL ( 2369 calls) cegterg:upda : 1.68s CPU 1.62s WALL ( 2369 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 656 calls) cdiaghg:chol : 0.75s CPU 0.75s WALL ( 2897 calls) cdiaghg:inve : 0.33s CPU 0.36s WALL ( 2897 calls) cdiaghg:para : 0.85s CPU 0.75s WALL ( 5794 calls) Called by h_psi: h_psi:vloc : 25.94s CPU 26.50s WALL ( 2985 calls) h_psi:vnl : 6.53s CPU 6.70s WALL ( 2985 calls) add_vuspsi : 3.47s CPU 3.47s WALL ( 2985 calls) General routines calbec : 3.86s CPU 4.07s WALL ( 3557 calls) fft : 0.06s CPU 0.05s WALL ( 249 calls) fftw : 28.49s CPU 29.01s WALL ( 346212 calls) Parallel routines fft_scatter : 11.04s CPU 11.29s WALL ( 346461 calls) PWSCF : 1m 9.54s CPU 1m12.15s WALL This run was terminated on: 21:16: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=