Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:51:44 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 26 22 6 1439 1104 172 Max 28 23 7 1444 1132 181 Sum 941 793 225 51879 40205 6289 bravais-lattice index = 14 lattice parameter (alat) = 7.0279 a.u. unit-cell volume = 840.9567 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 7.027891 celldm(2)= 1.000000 celldm(3)= 2.422694 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 2.422694 ) 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 0.412764 ) 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 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 Zr 4.00 91.22400 Zr( 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 0.1375879), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1375879), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1375879), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1375879), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1375879), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1375879), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1375879), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1375879), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1375879), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1375879), 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: 51879 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 40205 G-vectors FFT dimensions: ( 32, 32, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 282, 56) NL pseudopotentials 0.51 Mb ( 141, 236) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1442) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 282, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.40 Mb ( 236, 2, 56) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 45.99301, renormalised to 46.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 6.1 secs total energy = -310.54330647 Ry Harris-Foulkes estimate = -311.04884625 Ry estimated scf accuracy < 0.61816447 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.8 secs total energy = -310.46496005 Ry Harris-Foulkes estimate = -311.85282426 Ry estimated scf accuracy < 4.29612605 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.4 total cpu time spent up to now is 13.1 secs total energy = -310.87150863 Ry Harris-Foulkes estimate = -311.07647533 Ry estimated scf accuracy < 0.76143737 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.4 total cpu time spent up to now is 15.3 secs total energy = -310.96516464 Ry Harris-Foulkes estimate = -310.98617336 Ry estimated scf accuracy < 0.07744321 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 total cpu time spent up to now is 18.8 secs total energy = -310.98149013 Ry Harris-Foulkes estimate = -310.98351023 Ry estimated scf accuracy < 0.00933271 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 7.4 total cpu time spent up to now is 22.7 secs total energy = -310.98220189 Ry Harris-Foulkes estimate = -310.98315958 Ry estimated scf accuracy < 0.00369338 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 1.8 total cpu time spent up to now is 24.8 secs total energy = -310.98248822 Ry Harris-Foulkes estimate = -310.98255752 Ry estimated scf accuracy < 0.00023351 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 5.5 total cpu time spent up to now is 28.6 secs total energy = -310.98258749 Ry Harris-Foulkes estimate = -310.98259742 Ry estimated scf accuracy < 0.00002290 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 2.1 total cpu time spent up to now is 31.1 secs total energy = -310.98259045 Ry Harris-Foulkes estimate = -310.98259251 Ry estimated scf accuracy < 0.00000418 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 3.5 total cpu time spent up to now is 34.1 secs total energy = -310.98259181 Ry Harris-Foulkes estimate = -310.98259291 Ry estimated scf accuracy < 0.00000396 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-09, avg # of iterations = 1.9 total cpu time spent up to now is 36.2 secs total energy = -310.98259195 Ry Harris-Foulkes estimate = -310.98259212 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 39.2 secs total energy = -310.98259211 Ry Harris-Foulkes estimate = -310.98259212 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 2.2 total cpu time spent up to now is 41.4 secs total energy = -310.98259211 Ry Harris-Foulkes estimate = -310.98259212 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.2 total cpu time spent up to now is 43.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5015 PWs) bands (ev): -1.2575 -1.2575 0.3864 0.3864 1.0021 1.0021 4.8423 4.8423 5.2429 5.2429 5.9901 5.9901 6.0806 6.0806 6.1232 6.1232 6.4125 6.4125 7.1241 7.1241 7.1690 7.1690 7.3120 7.3120 7.5190 7.5190 7.8179 7.8179 8.0103 8.0103 8.0364 8.0364 8.0476 8.0476 8.2358 8.2358 8.2418 8.2418 9.3301 9.3301 9.3555 9.3555 9.6204 9.6204 10.7901 10.7901 11.6157 11.6157 11.6573 11.6573 11.7880 11.7880 11.8221 11.8222 12.2099 12.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1376 ( 5002 PWs) bands (ev): -1.1461 -1.1461 -0.1163 -0.1163 1.5867 1.5867 4.2754 4.2754 5.6193 5.6193 5.9880 5.9880 6.0798 6.0798 6.1232 6.1232 6.5053 6.5053 6.6482 6.6482 7.2310 7.2310 7.3221 7.3221 7.4463 7.4463 7.8192 7.8192 8.0699 8.0699 8.0776 8.0776 8.2253 8.2253 8.2773 8.2773 8.9092 8.9092 9.2311 9.2311 9.2448 9.2448 9.3971 9.3971 10.5800 10.5800 11.5786 11.5786 11.6986 11.6986 11.9934 11.9934 12.0388 12.0388 12.1991 12.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4992 PWs) bands (ev): -1.0332 -1.0332 0.5716 0.5716 1.2067 1.2067 5.0368 5.0368 5.2583 5.2583 5.8150 5.8150 5.9680 5.9680 6.0648 6.0648 6.1958 6.1958 6.5558 6.5558 7.0014 7.0014 7.1577 7.1577 7.4384 7.4384 7.5283 7.5283 7.7555 7.7555 7.8881 7.8881 8.1213 8.1213 8.2606 8.2606 8.4810 8.4810 9.1572 9.1572 9.3344 9.3344 10.3680 10.3680 10.4489 10.4489 11.2054 11.2054 11.5735 11.5735 11.7314 11.7314 11.8120 11.8120 11.8808 11.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1376 ( 4987 PWs) bands (ev): -0.9272 -0.9272 0.0986 0.0986 1.7517 1.7517 4.4427 4.4427 5.6639 5.6639 5.9124 5.9124 5.9504 5.9504 6.0627 6.0627 6.1925 6.1925 6.4344 6.4344 6.7285 6.7285 7.1631 7.1631 7.2553 7.2553 7.7525 7.7525 7.9001 7.9001 8.2182 8.2182 8.2369 8.2369 8.3115 8.3115 8.4640 8.4640 9.3033 9.3033 9.4626 9.4626 9.6179 9.6179 10.5850 10.5850 10.9082 10.9082 11.1725 11.1725 11.8021 11.8021 12.1607 12.1607 12.5961 12.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5014 PWs) bands (ev): -0.3748 -0.3748 1.1011 1.1011 1.7224 1.7224 4.0005 4.0005 4.9816 4.9816 5.5240 5.5240 5.7403 5.7403 6.0956 6.0956 6.2316 6.2316 6.3937 6.3937 6.8727 6.8727 6.9421 6.9421 7.2226 7.2226 7.4091 7.4091 7.4987 7.4987 7.5951 7.5951 7.9260 7.9260 7.9908 7.9908 8.6432 8.6432 9.2560 9.2560 9.4424 9.4424 9.7628 9.7628 10.2550 10.2550 11.2116 11.2116 11.6443 11.6443 11.8898 11.8898 12.0270 12.0270 12.2704 12.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1459 0.1459 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 0.1376 ( 5011 PWs) bands (ev): -0.2823 -0.2823 0.7060 0.7060 2.1369 2.1369 3.9348 3.9348 4.9217 4.9217 5.5696 5.5696 5.7367 5.7367 6.0971 6.0971 6.2240 6.2240 6.3903 6.3903 6.7724 6.7724 6.9373 6.9373 7.1659 7.1659 7.4039 7.4039 7.5502 7.5502 7.6422 7.6422 7.8076 7.8076 8.4320 8.4320 8.5735 8.5735 9.0822 9.0822 9.2769 9.2769 9.8257 9.8257 10.1549 10.1549 11.2553 11.2553 11.4016 11.4016 12.0239 12.0239 12.2299 12.2299 12.7227 12.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 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 ( 5028 PWs) bands (ev): 0.6722 0.6722 1.8488 1.8488 1.8743 1.8743 2.5448 2.5448 4.5104 4.5104 4.9968 4.9968 6.1374 6.1374 6.2317 6.2317 6.3609 6.3609 6.5408 6.5408 6.6568 6.6568 6.7973 6.7973 6.8705 6.8705 7.0208 7.0208 7.2979 7.2979 7.3397 7.3397 8.0876 8.0876 8.1207 8.1207 8.7466 8.7466 8.9023 8.9023 9.6189 9.6189 9.8445 9.8445 9.8575 9.8575 10.8797 10.8797 11.2799 11.2799 12.3506 12.3506 12.5879 12.5879 12.9324 12.9324 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 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 0.1376 ( 5031 PWs) bands (ev): 0.7524 0.7524 1.5387 1.5387 2.1187 2.1187 2.4069 2.4069 4.8154 4.8154 5.1846 5.1846 6.0001 6.0001 6.2435 6.2435 6.3648 6.3648 6.5316 6.5316 6.6627 6.6627 6.8127 6.8127 6.9506 6.9506 7.0299 7.0299 7.2769 7.2769 7.3218 7.3218 7.4724 7.4724 7.8613 7.8613 8.7067 8.7067 8.8014 8.8014 9.6076 9.6076 10.0924 10.0924 10.2747 10.2747 10.9791 10.9791 11.8653 11.8653 12.3422 12.3422 12.6349 12.6349 12.6792 12.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0386 0.0386 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 ( 5001 PWs) bands (ev): -0.8129 -0.8129 0.7505 0.7505 1.3895 1.3895 5.2024 5.2024 5.3337 5.3337 5.6132 5.6132 5.8631 5.8631 6.1553 6.1553 6.2417 6.2417 6.4602 6.4602 6.7091 6.7091 6.9305 6.9305 7.2680 7.2680 7.4725 7.4725 7.5009 7.5009 7.6039 7.6039 7.7056 7.7056 8.1025 8.1025 8.6128 8.6128 8.8338 8.8338 9.5643 9.5643 10.5287 10.5287 10.6720 10.6720 10.7997 10.7997 11.4070 11.4070 11.6742 11.6742 12.1846 12.1846 12.9405 12.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1376 ( 5015 PWs) bands (ev): -0.7118 -0.7118 0.3033 0.3033 1.8979 1.8979 4.6088 4.6088 5.6720 5.6720 5.7171 5.7171 5.8711 5.8711 6.1499 6.1499 6.2350 6.2350 6.3202 6.3202 6.6095 6.6095 6.9541 6.9541 7.1769 7.1769 7.3145 7.3145 7.5741 7.5741 7.7053 7.7053 8.2974 8.2974 8.4746 8.4746 8.5310 8.5310 8.8204 8.8204 9.6811 9.6811 9.6987 9.6987 9.8779 9.8779 11.1399 11.1399 11.5119 11.5119 12.2696 12.2696 12.3715 12.3715 12.8040 12.8040 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 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 ( 5025 PWs) bands (ev): -0.1672 -0.1672 1.2583 1.2583 1.8337 1.8337 4.1487 4.1487 5.1780 5.1780 5.4240 5.4240 5.8178 5.8178 6.1148 6.1148 6.2789 6.2789 6.4147 6.4147 6.6366 6.6366 6.8792 6.8792 7.1039 7.1039 7.2365 7.2365 7.3842 7.3842 7.4821 7.4821 7.6000 7.6000 7.9531 7.9531 8.0825 8.0825 8.9081 8.9081 8.9704 8.9704 10.0036 10.0036 10.6620 10.6620 11.0650 11.0650 11.4794 11.4794 11.7793 11.7793 12.6116 12.6116 12.7919 12.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1376 ( 5016 PWs) bands (ev): -0.0777 -0.0777 0.8774 0.8774 2.2265 2.2265 4.0809 4.0809 5.0778 5.0778 5.5356 5.5356 5.6828 5.6828 6.1796 6.1796 6.2903 6.2903 6.4138 6.4138 6.6428 6.6428 6.8230 6.8230 7.0928 7.0928 7.2064 7.2064 7.3331 7.3331 7.5504 7.5504 7.6561 7.6561 7.9404 7.9404 8.5239 8.5239 8.8241 8.8241 9.0958 9.0958 9.5142 9.5142 10.2108 10.2108 10.7764 10.7764 11.7836 11.7836 12.1257 12.1257 12.5537 12.5537 12.7652 12.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8152 0.8152 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 ( 5024 PWs) bands (ev): 0.8539 0.8539 1.9391 1.9391 1.9782 1.9782 2.6909 2.6909 4.6925 4.6925 4.9733 4.9733 6.1675 6.1675 6.3382 6.3382 6.4405 6.4405 6.4881 6.4881 6.6409 6.6409 6.7902 6.7902 6.8899 6.8899 6.9312 6.9312 7.3240 7.3240 7.3382 7.3382 7.9939 7.9939 8.0478 8.0478 8.1125 8.1125 8.5743 8.5743 8.8350 8.8350 9.3385 9.3385 10.1022 10.1022 10.2260 10.2260 12.1269 12.1269 12.4694 12.4694 12.5614 12.5614 12.9924 12.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5909 0.5909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1376 ( 5023 PWs) bands (ev): 0.9340 0.9340 1.6378 1.6378 2.2329 2.2329 2.5486 2.5486 4.9561 4.9561 5.1808 5.1808 5.8955 5.8955 6.3242 6.3242 6.4618 6.4618 6.5418 6.5418 6.6261 6.6261 6.7662 6.7662 6.8846 6.8846 7.0325 7.0325 7.3184 7.3184 7.4074 7.4074 7.5099 7.5099 7.9136 7.9136 7.9697 7.9697 8.5388 8.5388 9.1205 9.1205 9.4217 9.4217 10.0975 10.0975 10.6696 10.6696 11.5716 11.5716 12.2155 12.2155 12.8802 12.8802 13.0425 13.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 ( 5031 PWs) bands (ev): 0.4368 0.4368 1.6931 1.6931 2.0727 2.0727 4.2059 4.2059 5.1185 5.1185 5.5331 5.5331 5.6104 5.6104 5.7953 5.7953 6.1220 6.1220 6.4791 6.4791 6.5060 6.5060 6.6117 6.6117 6.8914 6.8914 7.1451 7.1451 7.3538 7.3538 7.3859 7.3859 7.4857 7.4857 7.8626 7.8626 7.9572 7.9572 8.4434 8.4434 8.8573 8.8573 9.3964 9.3964 9.8624 9.8624 10.2551 10.2551 11.7261 11.7261 11.9956 11.9956 12.5211 12.5211 13.7313 13.7313 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 0.1448 0.1448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1376 ( 5025 PWs) bands (ev): 0.5202 0.5202 1.3404 1.3404 2.4089 2.4089 4.2081 4.2081 4.8304 4.8304 5.5038 5.5038 5.5667 5.5667 6.0366 6.0366 6.3295 6.3295 6.4939 6.4939 6.5200 6.5200 6.6442 6.6442 6.8689 6.8689 6.9666 6.9666 7.2877 7.2877 7.3781 7.3781 7.4799 7.4799 8.0420 8.0420 8.2200 8.2200 8.7181 8.7181 8.7451 8.7451 9.0933 9.0933 9.2915 9.2915 10.1816 10.1816 11.6271 11.6271 12.1978 12.1978 12.7429 12.7429 13.4921 13.4921 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 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5034 PWs) bands (ev): 1.3524 1.3524 2.0961 2.0961 2.2907 2.2907 3.1165 3.1165 4.8548 4.8548 4.9756 4.9756 6.0275 6.0275 6.3652 6.3652 6.4505 6.4505 6.5356 6.5356 6.6063 6.6063 6.6994 6.6994 6.7886 6.7886 6.9432 6.9432 7.2109 7.2109 7.3005 7.3005 7.3596 7.3596 7.5766 7.5766 7.9306 7.9306 7.9845 7.9845 8.6642 8.6642 8.7696 8.7696 9.6522 9.6522 9.7712 9.7712 11.9532 11.9532 12.0649 12.0649 12.7672 12.7672 13.5079 13.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1376 ( 5032 PWs) bands (ev): 1.4336 1.4336 1.8809 1.8809 2.4559 2.4559 3.0311 3.0311 4.8941 4.8941 5.0643 5.0643 5.9301 5.9301 6.3000 6.3000 6.4525 6.4525 6.5344 6.5344 6.6417 6.6417 6.7482 6.7482 6.8362 6.8362 6.8809 6.8809 7.2345 7.2345 7.3791 7.3791 7.5047 7.5047 7.6021 7.6021 7.7197 7.7197 8.1889 8.1889 8.4454 8.4454 8.6060 8.6060 9.6174 9.6174 10.1161 10.1161 11.5972 11.5972 11.9446 11.9446 12.6754 12.6754 13.2508 13.2508 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5048 PWs) bands (ev): 1.9254 1.9254 2.1561 2.1561 2.8215 2.8215 3.4289 3.4289 4.7835 4.7835 4.9021 4.9021 5.1055 5.1055 5.7814 5.7814 6.5005 6.5005 6.5765 6.5765 6.7194 6.7194 6.8400 6.8400 7.0243 7.0243 7.0473 7.0473 7.0851 7.0851 7.3025 7.3025 7.4627 7.4627 7.5417 7.5417 7.7832 7.7832 7.8363 7.8363 8.4432 8.4432 8.7130 8.7130 8.8887 8.8887 9.2164 9.2164 11.9956 11.9956 12.3318 12.3318 13.0393 13.0393 13.5827 13.5827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1376 ( 5032 PWs) bands (ev): 1.9802 1.9802 2.1007 2.1007 2.8374 2.8374 3.4290 3.4290 4.6223 4.6223 4.9019 4.9019 5.2831 5.2831 5.7857 5.7857 6.3856 6.3856 6.5214 6.5214 6.5646 6.5646 6.6333 6.6333 7.0377 7.0377 7.0719 7.0719 7.2998 7.2998 7.3995 7.3995 7.4609 7.4609 7.8017 7.8017 7.8649 7.8649 8.0416 8.0416 8.2721 8.2721 8.5307 8.5307 8.9154 8.9154 9.4159 9.4159 12.0069 12.0069 12.3317 12.3317 12.5225 12.5226 12.8499 12.8499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2310 ev ! total energy = -310.98259212 Ry Harris-Foulkes estimate = -310.98259212 Ry estimated scf accuracy < 3.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -196.72497565 Ry hartree contribution = 145.22408453 Ry xc contribution = -127.07601515 Ry ewald contribution = -132.40542861 Ry smearing contrib. (-TS) = -0.00025724 Ry convergence has been achieved in 14 iterations Writing output data file ZrSi2Cu.save init_run : 1.33s CPU 1.42s WALL ( 1 calls) electrons : 39.63s CPU 40.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.03s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.58s CPU 33.27s WALL ( 14 calls) sum_band : 5.69s CPU 5.73s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 1.28s CPU 1.30s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 580 calls) cegterg : 30.12s CPU 30.58s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.83s WALL ( 280 calls) addusdens : 0.56s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 17.22s CPU 17.64s WALL ( 1299 calls) s_psi : 1.98s CPU 1.97s WALL ( 1299 calls) g_psi : 0.05s CPU 0.05s WALL ( 999 calls) cdiaghg : 8.74s CPU 8.60s WALL ( 1279 calls) cegterg:over : 1.08s CPU 1.12s WALL ( 999 calls) cegterg:upda : 0.96s CPU 0.99s WALL ( 999 calls) cegterg:last : 0.19s CPU 0.30s WALL ( 280 calls) cdiaghg:chol : 0.45s CPU 0.51s WALL ( 1279 calls) cdiaghg:inve : 0.26s CPU 0.32s WALL ( 1279 calls) cdiaghg:para : 0.57s CPU 0.54s WALL ( 2558 calls) Called by h_psi: h_psi:vloc : 12.67s CPU 13.02s WALL ( 1299 calls) h_psi:vnl : 4.51s CPU 4.56s WALL ( 1299 calls) add_vuspsi : 2.45s CPU 2.45s WALL ( 1299 calls) General routines calbec : 2.74s CPU 2.81s WALL ( 1579 calls) fft : 0.08s CPU 0.10s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 14.01s CPU 14.36s WALL ( 209388 calls) interpolate : 0.04s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 6.76s CPU 6.87s WALL ( 209953 calls) PWSCF : 43.82s CPU 45.78s WALL This run was terminated on: 17:52:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=