Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 21 6 1719 1045 164 Max 30 22 7 1724 1065 171 Sum 1049 757 221 61897 38015 6005 bravais-lattice index = 14 lattice parameter (alat) = 7.0525 a.u. unit-cell volume = 844.9665 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.052457 celldm(2)= 1.000000 celldm(3)= 2.408896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.408896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.415128 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1383760), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1383760), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1383760), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1383760), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1383760), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1383760), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1383760), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1383760), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1383760), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1383760), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 61897 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 38015 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 270, 74) NL pseudopotentials 0.56 Mb ( 135, 272) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1719) G-vector shells 0.01 Mb ( 837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 270, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.61 Mb ( 272, 2, 74) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 61.99371, renormalised to 62.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.8 secs total energy = -541.31386746 Ry Harris-Foulkes estimate = -541.81763856 Ry estimated scf accuracy < 0.62461578 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.9 secs total energy = -540.98401483 Ry Harris-Foulkes estimate = -542.83541375 Ry estimated scf accuracy < 6.88208623 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.3 total cpu time spent up to now is 18.7 secs total energy = -541.62352725 Ry Harris-Foulkes estimate = -541.86698654 Ry estimated scf accuracy < 0.79269481 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.5 total cpu time spent up to now is 22.2 secs total energy = -541.73547016 Ry Harris-Foulkes estimate = -541.74959342 Ry estimated scf accuracy < 0.05839180 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 3.6 total cpu time spent up to now is 26.1 secs total energy = -541.74403065 Ry Harris-Foulkes estimate = -541.74534771 Ry estimated scf accuracy < 0.00312074 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 6.2 total cpu time spent up to now is 31.4 secs total energy = -541.74436739 Ry Harris-Foulkes estimate = -541.74515840 Ry estimated scf accuracy < 0.00349808 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 1.9 total cpu time spent up to now is 34.5 secs total energy = -541.74470786 Ry Harris-Foulkes estimate = -541.74471138 Ry estimated scf accuracy < 0.00001889 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 39.4 secs total energy = -541.74472628 Ry Harris-Foulkes estimate = -541.74473121 Ry estimated scf accuracy < 0.00001380 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.6 secs total energy = -541.74472813 Ry Harris-Foulkes estimate = -541.74472867 Ry estimated scf accuracy < 0.00000254 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.7 secs total energy = -541.74472821 Ry Harris-Foulkes estimate = -541.74472834 Ry estimated scf accuracy < 0.00000056 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-10, avg # of iterations = 2.3 total cpu time spent up to now is 49.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4725 PWs) bands (ev): -49.3198 -49.3198 -49.3198 -49.3198 -23.6573 -23.6573 -23.6559 -23.6559 -15.9866 -15.9866 -15.9765 -15.9765 -15.9310 -15.9310 -15.9299 -15.9299 0.5482 0.5482 2.4651 2.4651 2.7991 2.7991 6.9192 6.9192 7.2288 7.2288 8.0883 8.0883 8.1563 8.1563 8.2034 8.2034 8.4917 8.4917 9.0527 9.0527 9.1993 9.1993 9.3647 9.3647 9.4645 9.4645 9.7162 9.7162 9.7571 9.7571 9.7871 9.7871 9.8515 9.8515 10.2528 10.2528 10.3205 10.3205 11.2422 11.2422 11.4029 11.4029 11.4564 11.4564 13.1959 13.1959 13.5571 13.5571 13.6791 13.6791 14.0861 14.0861 14.1819 14.1819 14.2281 14.2281 14.4141 14.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1384 ( 4742 PWs) bands (ev): -49.3198 -49.3198 -49.3198 -49.3198 -23.6570 -23.6570 -23.6564 -23.6564 -15.9846 -15.9846 -15.9785 -15.9785 -15.9309 -15.9309 -15.9301 -15.9301 0.6677 0.6677 1.8038 1.8038 3.5834 3.5834 6.1966 6.1966 7.6275 7.6275 8.0843 8.0843 8.1528 8.1528 8.2033 8.2033 8.6364 8.6364 8.6805 8.6805 9.2261 9.2261 9.2845 9.2845 9.3750 9.3750 9.7702 9.7702 9.8194 9.8194 9.8504 9.8504 10.2353 10.2353 10.2875 10.2875 10.8267 10.8267 11.1706 11.1706 11.1929 11.1929 11.3051 11.3051 13.0171 13.0171 13.6231 13.6231 13.7855 13.7855 14.1437 14.1437 14.1476 14.1476 14.2606 14.2606 14.4818 14.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4763 PWs) bands (ev): -49.3194 -49.3194 -49.3194 -49.3194 -23.6599 -23.6599 -23.6588 -23.6588 -15.9895 -15.9895 -15.9808 -15.9808 -15.9413 -15.9413 -15.9402 -15.9402 0.7811 0.7811 2.6376 2.6376 3.0273 3.0273 7.1200 7.1200 7.2119 7.2119 7.6082 7.6082 8.0258 8.0258 8.1467 8.1467 8.2757 8.2757 8.6040 8.6040 9.0033 9.0033 9.2083 9.2083 9.4456 9.4456 9.5527 9.5527 9.7890 9.7890 9.8670 9.8670 10.0407 10.0407 10.1648 10.1648 10.4463 10.4463 10.7506 10.7506 11.3974 11.3974 12.3500 12.3500 12.6302 12.6302 12.9887 12.9887 13.7475 13.7475 13.8312 13.8312 13.9901 13.9901 14.2982 14.2982 15.6890 15.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1384 ( 4740 PWs) bands (ev): -49.3194 -49.3194 -49.3194 -49.3194 -23.6595 -23.6595 -23.6589 -23.6589 -15.9878 -15.9878 -15.9823 -15.9823 -15.9411 -15.9411 -15.9402 -15.9402 0.8941 0.8941 2.0270 2.0270 3.7460 3.7460 6.3734 6.3734 7.6002 7.6002 7.7318 7.7318 8.0022 8.0022 8.1445 8.1445 8.2731 8.2731 8.5543 8.5543 8.7565 8.7565 9.2193 9.2193 9.3033 9.3033 9.7840 9.7840 9.9054 9.9054 9.9937 9.9937 10.2139 10.2139 10.2968 10.2968 10.4069 10.4069 11.2203 11.2203 11.3624 11.3624 11.5162 11.5162 12.7505 12.7505 12.8198 12.8198 13.5019 13.5019 13.8631 13.8631 14.2397 14.2397 14.7921 14.7921 15.3907 15.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4736 PWs) bands (ev): -49.3185 -49.3185 -49.3184 -49.3184 -23.6653 -23.6653 -23.6645 -23.6645 -16.0086 -16.0086 -16.0040 -16.0040 -15.9510 -15.9510 -15.9484 -15.9484 1.4603 1.4603 3.1370 3.1370 3.6220 3.6220 5.7510 5.7510 6.8569 6.8569 7.5581 7.5581 7.7355 7.7355 8.2028 8.2028 8.3350 8.3350 8.4785 8.4785 8.9046 8.9046 9.0004 9.0004 9.3080 9.3080 9.4809 9.4809 9.5339 9.5339 9.6332 9.6332 9.8838 9.8838 10.0680 10.0680 10.3999 10.3999 11.3145 11.3145 11.3937 11.3937 11.6438 11.6438 12.0101 12.0101 13.3166 13.3166 13.5792 13.5792 13.9048 13.9048 13.9923 13.9923 14.7023 14.7023 15.1962 15.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1384 ( 4748 PWs) bands (ev): -49.3185 -49.3185 -49.3184 -49.3184 -23.6653 -23.6653 -23.6647 -23.6647 -16.0080 -16.0080 -16.0047 -16.0047 -15.9506 -15.9506 -15.9489 -15.9489 1.5560 1.5560 2.6575 2.6575 4.1363 4.1363 5.7404 5.7404 6.7820 6.7820 7.5172 7.5172 7.7056 7.7056 8.2012 8.2012 8.3107 8.3107 8.4728 8.4728 8.8072 8.8072 9.0225 9.0225 9.2181 9.2181 9.4713 9.4713 9.5835 9.5835 9.6342 9.6342 9.8452 9.8452 10.3484 10.3484 10.5848 10.5848 11.1469 11.1469 11.2236 11.2236 11.7279 11.7279 11.9778 11.9778 13.2814 13.2814 13.4360 13.4360 14.0453 14.0453 14.0727 14.0727 14.7350 14.7350 14.9620 14.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4760 PWs) bands (ev): -49.3177 -49.3177 -49.3177 -49.3177 -23.6698 -23.6698 -23.6695 -23.6695 -16.0319 -16.0319 -16.0305 -16.0305 -15.9495 -15.9495 -15.9483 -15.9483 2.5354 2.5354 3.8040 3.8040 3.9159 3.9159 4.3476 4.3476 6.2803 6.2803 6.7806 6.7806 8.2469 8.2469 8.3488 8.3488 8.4708 8.4708 8.6657 8.6657 8.7414 8.7414 8.8306 8.8306 8.9312 8.9312 9.0970 9.0970 9.3504 9.3504 9.3853 9.3853 10.2200 10.2200 10.3246 10.3246 10.7851 10.7851 11.0628 11.0628 11.2662 11.2662 11.5101 11.5101 11.7384 11.7384 12.6907 12.6907 12.8700 12.8700 14.0618 14.0618 15.0022 15.0022 15.1726 15.1726 15.3874 15.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1384 ( 4749 PWs) bands (ev): -49.3177 -49.3177 -49.3177 -49.3177 -23.6697 -23.6697 -23.6695 -23.6695 -16.0318 -16.0318 -16.0306 -16.0306 -15.9492 -15.9492 -15.9484 -15.9484 2.6107 2.6107 3.5462 3.5462 4.0052 4.0052 4.3193 4.3193 6.5911 6.5911 6.9709 6.9709 8.0384 8.0384 8.3516 8.3516 8.4495 8.4495 8.6512 8.6512 8.7493 8.7493 8.8873 8.8873 9.0586 9.0586 9.1281 9.1281 9.3168 9.3168 9.3649 9.3649 9.4668 9.4668 9.9329 9.9329 10.7210 10.7210 10.9354 10.9354 11.4669 11.4669 11.9804 11.9804 12.0646 12.0646 12.8362 12.8362 13.4721 13.4721 14.3009 14.3009 14.6594 14.6594 14.8699 14.8699 15.2642 15.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8922 0.8922 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 0.1429-0.0000 ( 4733 PWs) bands (ev): -49.3190 -49.3190 -49.3189 -49.3189 -23.6621 -23.6621 -23.6613 -23.6613 -15.9893 -15.9893 -15.9814 -15.9814 -15.9539 -15.9539 -15.9534 -15.9534 1.0094 1.0094 2.8067 2.8067 3.2355 3.2355 7.2661 7.2661 7.2922 7.2922 7.3972 7.3972 7.9217 7.9217 8.2235 8.2235 8.3188 8.3188 8.5188 8.5188 8.5437 8.5437 8.8355 8.8355 9.3027 9.3027 9.4838 9.4838 9.5400 9.5400 9.6535 9.6535 9.7459 9.7459 10.1380 10.1380 10.6445 10.6445 10.7959 10.7959 11.5854 11.5854 12.3296 12.3296 12.5240 12.5240 12.7012 12.7012 13.5793 13.5793 13.7454 13.7454 14.6078 14.6078 14.8759 14.8759 15.0849 15.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1384 ( 4727 PWs) bands (ev): -49.3190 -49.3190 -49.3190 -49.3190 -23.6619 -23.6619 -23.6613 -23.6613 -15.9879 -15.9879 -15.9828 -15.9828 -15.9539 -15.9539 -15.9533 -15.9533 1.1164 1.1164 2.2407 2.2407 3.8940 3.8940 6.5498 6.5498 7.4238 7.4238 7.7188 7.7188 7.8931 7.8931 8.2189 8.2189 8.3157 8.3157 8.4315 8.4315 8.5527 8.5527 8.8885 8.8885 9.1333 9.1333 9.3630 9.3630 9.6339 9.6339 9.7427 9.7427 10.3082 10.3082 10.4413 10.4413 10.5211 10.5211 10.7898 10.7898 11.6191 11.6191 11.7578 11.7578 11.9474 11.9474 13.1637 13.1637 13.2502 13.2502 14.0970 14.0970 14.5564 14.5564 15.0050 15.0050 15.2521 15.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 4733 PWs) bands (ev): -49.3180 -49.3180 -49.3180 -49.3180 -23.6677 -23.6677 -23.6669 -23.6669 -16.0053 -16.0053 -16.0013 -16.0013 -15.9664 -15.9664 -15.9638 -15.9638 1.6752 1.6752 3.2912 3.2912 3.7630 3.7630 5.9036 5.9036 7.0498 7.0498 7.4505 7.4505 7.8740 7.8740 8.1925 8.1925 8.3441 8.3441 8.4924 8.4924 8.6192 8.6192 8.7091 8.7091 9.1520 9.1520 9.3019 9.3019 9.4158 9.4158 9.5152 9.5152 9.6353 9.6353 9.9174 9.9174 10.1844 10.1844 10.9656 10.9656 11.0097 11.0097 11.8305 11.8305 12.4334 12.4334 12.7963 12.7963 13.5103 13.5103 13.9360 13.9360 14.6871 14.6871 14.8673 14.8673 15.1099 15.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1384 ( 4745 PWs) bands (ev): -49.3181 -49.3181 -49.3180 -49.3180 -23.6676 -23.6676 -23.6671 -23.6671 -16.0048 -16.0048 -16.0019 -16.0019 -15.9660 -15.9660 -15.9642 -15.9642 1.7662 1.7662 2.8410 2.8410 4.2374 4.2374 5.8803 5.8803 6.9716 6.9716 7.5246 7.5246 7.6508 7.6508 8.2338 8.2338 8.3517 8.3517 8.4932 8.4932 8.6400 8.6400 8.8007 8.8007 9.1091 9.1091 9.1797 9.1797 9.3726 9.3726 9.5752 9.5752 9.6143 9.6143 9.9749 9.9749 10.6407 10.6407 10.8312 10.8312 11.1027 11.1027 11.5064 11.5064 12.1038 12.1038 12.6886 12.6886 13.4847 13.4847 14.0520 14.0520 14.8028 14.8028 15.1203 15.1203 15.6634 15.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3170 0.3170 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 0.4286-0.0000 ( 4770 PWs) bands (ev): -49.3173 -49.3173 -49.3173 -49.3173 -23.6721 -23.6721 -23.6719 -23.6719 -16.0296 -16.0296 -16.0285 -16.0285 -15.9634 -15.9634 -15.9622 -15.9622 2.7267 2.7267 3.9175 3.9175 4.0215 4.0215 4.4969 4.4969 6.4921 6.4921 6.8297 6.8297 8.2610 8.2610 8.3926 8.3926 8.5217 8.5217 8.5599 8.5599 8.7173 8.7173 8.8139 8.8139 8.9279 8.9279 8.9914 8.9914 9.3722 9.3722 9.3819 9.3819 9.7941 9.7941 10.1222 10.1222 10.2840 10.2840 10.5440 10.5440 10.8539 10.8539 11.1014 11.1014 11.9281 11.9281 12.0031 12.0031 14.1061 14.1061 14.7252 14.7252 14.8049 14.8049 15.2391 15.2391 15.4884 15.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1384 ( 4756 PWs) bands (ev): -49.3173 -49.3173 -49.3173 -49.3173 -23.6720 -23.6720 -23.6718 -23.6718 -16.0295 -16.0295 -16.0285 -16.0285 -15.9632 -15.9632 -15.9623 -15.9623 2.8001 2.8001 3.6610 3.6610 4.1687 4.1687 4.4229 4.4229 6.7730 6.7730 7.0365 7.0365 7.9402 7.9402 8.4032 8.4032 8.5268 8.5268 8.5999 8.5999 8.7003 8.7003 8.8120 8.8120 8.9361 8.9361 9.0840 9.0840 9.3556 9.3556 9.4446 9.4446 9.5066 9.5066 9.7848 9.7848 9.9919 9.9919 10.4955 10.4955 11.1689 11.1689 11.2589 11.2589 12.0010 12.0010 12.5804 12.5804 13.5963 13.5963 14.5138 14.5138 14.9107 14.9107 15.2251 15.2251 15.5292 15.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 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 = 0.2857 0.2857-0.0000 ( 4741 PWs) bands (ev): -49.3171 -49.3171 -49.3171 -49.3171 -23.6729 -23.6729 -23.6724 -23.6724 -16.0034 -16.0034 -16.0030 -16.0030 -15.9947 -15.9947 -15.9906 -15.9906 2.2992 2.2992 3.7195 3.7195 4.0833 4.0833 5.9923 5.9923 7.1583 7.1583 7.2410 7.2410 7.5959 7.5959 7.6608 7.6608 8.1782 8.1782 8.5119 8.5119 8.5805 8.5805 8.6663 8.6663 8.9500 8.9500 9.1824 9.1824 9.3806 9.3806 9.4358 9.4358 9.5374 9.5374 9.8529 9.8529 10.0588 10.0588 10.3589 10.3589 10.8105 10.8105 11.2807 11.2807 11.6346 11.6346 12.0810 12.0810 14.0664 14.0664 14.2382 14.2382 14.7008 14.7008 15.2815 15.2815 15.9333 15.9333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7136 0.7136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1384 ( 4742 PWs) bands (ev): -49.3171 -49.3171 -49.3171 -49.3171 -23.6729 -23.6729 -23.6725 -23.6725 -16.0036 -16.0036 -16.0031 -16.0031 -15.9940 -15.9940 -15.9912 -15.9912 2.3788 2.3788 3.3401 3.3401 4.4520 4.4520 5.9925 5.9925 6.7575 6.7575 7.4720 7.4720 7.5908 7.5908 7.8554 7.8554 8.3019 8.3019 8.5189 8.5189 8.5928 8.5928 8.6851 8.6851 8.9263 8.9263 8.9754 8.9754 9.2524 9.2524 9.4291 9.4291 9.5317 9.5317 10.0337 10.0337 10.1877 10.1877 10.6172 10.6172 10.6838 10.6838 11.0562 11.0562 11.1928 11.1928 12.1795 12.1795 13.7490 13.7490 14.5602 14.5602 15.0396 15.0396 15.6379 15.6379 15.7575 15.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4752 PWs) bands (ev): -49.3164 -49.3164 -49.3164 -49.3164 -23.6772 -23.6772 -23.6770 -23.6770 -16.0286 -16.0286 -16.0282 -16.0282 -15.9899 -15.9899 -15.9885 -15.9885 3.2640 3.2640 4.1583 4.1583 4.2996 4.2996 4.9314 4.9314 6.8342 6.8342 6.9333 6.9333 7.7528 7.7528 8.3173 8.3173 8.3948 8.3948 8.5847 8.5847 8.6369 8.6369 8.6824 8.6824 8.7896 8.7896 8.8978 8.8978 9.2585 9.2585 9.3543 9.3543 9.4147 9.4147 9.4740 9.4740 9.9509 9.9509 10.0749 10.0749 10.6227 10.6227 10.7116 10.7116 11.5324 11.5324 11.6063 11.6063 14.1944 14.1944 14.3915 14.3915 15.2103 15.2103 15.4128 15.4128 15.7376 15.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1384 ( 4746 PWs) bands (ev): -49.3164 -49.3164 -49.3164 -49.3164 -23.6771 -23.6771 -23.6769 -23.6769 -16.0286 -16.0286 -16.0282 -16.0282 -15.9897 -15.9897 -15.9886 -15.9886 3.3333 3.3333 3.9408 3.9408 4.4787 4.4787 4.8418 4.8418 6.8484 6.8484 7.0432 7.0432 7.8334 7.8334 8.1615 8.1615 8.4700 8.4700 8.5708 8.5708 8.6605 8.6605 8.7288 8.7288 8.7803 8.7803 8.8513 8.8513 9.2539 9.2539 9.3876 9.3876 9.4320 9.4320 9.6096 9.6096 9.6532 9.6532 10.2221 10.2221 10.4053 10.4053 10.5671 10.5671 11.5554 11.5554 12.0109 12.0109 13.9233 13.9233 14.3044 14.3044 15.0881 15.0881 15.1762 15.1762 15.7329 15.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4733 PWs) bands (ev): -49.3156 -49.3156 -49.3156 -49.3156 -23.6812 -23.6812 -23.6810 -23.6810 -16.0397 -16.0397 -16.0396 -16.0396 -15.9986 -15.9986 -15.9979 -15.9979 3.9635 3.9635 4.2764 4.2764 4.7267 4.7267 5.2394 5.2394 6.8031 6.8031 6.8820 6.8820 6.9557 6.9557 7.5568 7.5568 8.5381 8.5381 8.6134 8.6134 8.7152 8.7152 8.7907 8.7907 8.8952 8.8952 8.9582 8.9582 9.0998 9.0998 9.3598 9.3598 9.4524 9.4524 9.5210 9.5210 9.7136 9.7136 9.8379 9.8379 10.3963 10.3963 10.5930 10.5930 10.8394 10.8394 11.1513 11.1513 14.1817 14.1817 14.9749 14.9749 15.5077 15.5077 15.7866 15.7866 15.9576 15.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1384 ( 4744 PWs) bands (ev): -49.3156 -49.3156 -49.3156 -49.3156 -23.6813 -23.6813 -23.6811 -23.6811 -16.0397 -16.0397 -16.0396 -16.0396 -15.9986 -15.9986 -15.9981 -15.9981 4.0198 4.0198 4.2101 4.2101 4.7559 4.7559 5.2395 5.2395 6.5046 6.5046 6.9501 6.9501 7.2305 7.2305 7.5718 7.5718 8.3412 8.3412 8.4821 8.4821 8.6065 8.6065 8.6383 8.6383 8.9654 8.9654 9.0023 9.0023 9.2687 9.2687 9.3599 9.3599 9.5176 9.5176 9.7274 9.7274 9.8230 9.8230 10.0170 10.0170 10.2468 10.2468 10.4896 10.4896 10.8747 10.8747 11.3305 11.3305 14.3711 14.3711 14.4267 14.4267 14.6632 14.6632 15.2953 15.2953 15.3839 15.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0934 ev ! total energy = -541.74472828 Ry Harris-Foulkes estimate = -541.74472828 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.60285339 Ry hartree contribution = 154.69875083 Ry xc contribution = -197.16564500 Ry ewald contribution = -290.67476563 Ry smearing contrib. (-TS) = -0.00021510 Ry convergence has been achieved in 11 iterations Writing output data file HfSi2Cu.save init_run : 1.67s CPU 1.85s WALL ( 1 calls) electrons : 43.09s CPU 43.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 35.45s CPU 36.18s WALL ( 11 calls) sum_band : 6.15s CPU 6.20s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 12 calls) newd : 1.52s CPU 1.54s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 460 calls) cegterg : 33.10s CPU 33.54s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 220 calls) addusdens : 0.78s CPU 0.78s WALL ( 11 calls) Called by *egterg: h_psi : 17.99s CPU 18.34s WALL ( 956 calls) s_psi : 3.64s CPU 3.64s WALL ( 956 calls) g_psi : 0.04s CPU 0.05s WALL ( 716 calls) cdiaghg : 9.12s CPU 9.16s WALL ( 936 calls) cegterg:over : 1.29s CPU 1.30s WALL ( 716 calls) cegterg:upda : 0.92s CPU 0.99s WALL ( 716 calls) cegterg:last : 0.32s CPU 0.34s WALL ( 220 calls) cdiaghg:chol : 0.53s CPU 0.54s WALL ( 936 calls) cdiaghg:inve : 0.35s CPU 0.36s WALL ( 936 calls) cdiaghg:para : 0.74s CPU 0.64s WALL ( 1872 calls) Called by h_psi: h_psi:vloc : 12.67s CPU 12.92s WALL ( 956 calls) h_psi:vnl : 5.24s CPU 5.34s WALL ( 956 calls) add_vuspsi : 2.95s CPU 3.00s WALL ( 956 calls) General routines calbec : 3.11s CPU 3.18s WALL ( 1176 calls) fft : 0.08s CPU 0.08s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 13.93s CPU 14.11s WALL ( 212692 calls) interpolate : 0.02s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 6.39s CPU 6.59s WALL ( 213140 calls) PWSCF : 48.70s CPU 51.20s WALL This run was terminated on: 17:45:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=