Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43:48 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 27 22 6 1509 1158 182 Max 28 23 7 1517 1181 191 Sum 973 805 241 54433 42001 6657 bravais-lattice index = 14 lattice parameter (alat) = 7.1564 a.u. unit-cell volume = 882.6366 (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)= 7.156392 celldm(2)= 1.000000 celldm(3)= 2.408239 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 2.408239 ) 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 0.415241 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 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 0.1384137), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1384137), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1384137), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1384137), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1384137), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1384137), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1384137), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1384137), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1384137), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1384137), 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: 54433 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 42001 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 308, 56) NL pseudopotentials 0.37 Mb ( 154, 156) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1517) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 308, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.27 Mb ( 156, 2, 56) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 45.99241, renormalised to 46.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.41E-04, avg # of iterations = 1.9 total cpu time spent up to now is 7.1 secs total energy = -312.25292632 Ry Harris-Foulkes estimate = -312.56471394 Ry estimated scf accuracy < 0.39178634 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 10.7 secs total energy = -312.15526856 Ry Harris-Foulkes estimate = -313.04233947 Ry estimated scf accuracy < 2.78215052 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13.9 secs total energy = -312.44241373 Ry Harris-Foulkes estimate = -312.55404468 Ry estimated scf accuracy < 0.38200700 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.0 secs total energy = -312.49660165 Ry Harris-Foulkes estimate = -312.50631176 Ry estimated scf accuracy < 0.03648207 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 4.1 total cpu time spent up to now is 18.9 secs total energy = -312.50364275 Ry Harris-Foulkes estimate = -312.50502629 Ry estimated scf accuracy < 0.00458691 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-06, avg # of iterations = 6.1 total cpu time spent up to now is 22.3 secs total energy = -312.50412841 Ry Harris-Foulkes estimate = -312.50447402 Ry estimated scf accuracy < 0.00130392 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 2.2 total cpu time spent up to now is 24.3 secs total energy = -312.50423034 Ry Harris-Foulkes estimate = -312.50426624 Ry estimated scf accuracy < 0.00007843 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 5.3 total cpu time spent up to now is 28.1 secs total energy = -312.50426988 Ry Harris-Foulkes estimate = -312.50428791 Ry estimated scf accuracy < 0.00004895 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 30.3 secs total energy = -312.50427544 Ry Harris-Foulkes estimate = -312.50427621 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 33.6 secs total energy = -312.50427663 Ry Harris-Foulkes estimate = -312.50427669 Ry estimated scf accuracy < 0.00000073 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 35.4 secs total energy = -312.50427645 Ry Harris-Foulkes estimate = -312.50427664 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.4 total cpu time spent up to now is 37.6 secs total energy = -312.50427652 Ry Harris-Foulkes estimate = -312.50427653 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 4.1 total cpu time spent up to now is 40.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5235 PWs) bands (ev): -2.2273 -2.2273 -0.6894 -0.6894 0.1405 0.1405 4.5796 4.5796 4.9023 4.9023 5.6858 5.6858 5.7582 5.7582 5.8718 5.8718 5.8888 5.8888 6.8005 6.8005 6.8252 6.8252 6.9070 6.9070 6.9505 6.9505 7.1744 7.1744 7.4281 7.4281 7.4777 7.4777 7.5914 7.5914 7.8265 7.8265 8.1672 8.1672 8.7958 8.7958 8.8721 8.8721 9.2710 9.2710 10.2498 10.2498 11.0988 11.0988 11.1524 11.1524 11.6618 11.6618 11.6656 11.6656 12.3026 12.3026 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 0.1384 ( 5215 PWs) bands (ev): -2.1404 -2.1404 -1.0558 -1.0558 0.5528 0.5528 4.0158 4.0158 5.3006 5.3006 5.6852 5.6852 5.7566 5.7566 5.8720 5.8720 6.0109 6.0109 6.4357 6.4357 6.5820 6.5820 6.8713 6.8713 6.9585 6.9585 7.4306 7.4306 7.5244 7.5244 7.6452 7.6452 7.8188 7.8188 7.9059 7.9059 8.5642 8.5642 8.6561 8.6561 8.7277 8.7277 8.9773 8.9773 10.0476 10.0476 11.3598 11.3598 11.4508 11.4508 11.6260 11.6260 11.7029 11.7029 12.2178 12.2178 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 ( 5266 PWs) bands (ev): -2.0104 -2.0104 -0.5190 -0.5190 0.3034 0.3034 4.7644 4.7644 4.7894 4.7894 4.9123 4.9123 5.6390 5.6390 5.7497 5.7497 5.9358 5.9358 6.2802 6.2802 6.6858 6.6858 6.8052 6.8052 7.1176 7.1176 7.2092 7.2092 7.3745 7.3745 7.4791 7.4791 7.7992 7.7992 8.0081 8.0081 8.0436 8.0436 8.4362 8.4362 8.9282 8.9282 9.9854 9.9854 10.4112 10.4112 10.5664 10.5664 10.9090 10.9090 11.3157 11.3157 11.7339 11.7339 11.8474 11.8474 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 0.1384 ( 5250 PWs) bands (ev): -1.9270 -1.9270 -0.8633 -0.8633 0.6795 0.6795 4.1865 4.1865 4.8303 4.8303 5.3496 5.3496 5.6110 5.6110 5.7487 5.7487 5.9340 5.9340 6.2457 6.2457 6.4935 6.4935 6.8155 6.8155 6.9094 6.9094 7.3674 7.3674 7.5037 7.5037 7.7779 7.7779 7.8142 7.8142 8.0159 8.0159 8.1051 8.1051 8.8553 8.8553 8.9416 8.9416 9.1803 9.1803 10.2328 10.2328 10.4802 10.4802 11.1329 11.1329 11.4337 11.4337 11.8412 11.8412 12.2464 12.2464 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 ( 5262 PWs) bands (ev): -1.3704 -1.3704 -0.0373 -0.0373 0.6834 0.6834 2.9292 2.9292 4.6407 4.6407 5.1276 5.1276 5.4641 5.4641 5.8035 5.8035 5.9639 5.9639 6.1252 6.1252 6.5482 6.5482 6.6390 6.6390 7.0090 7.0090 7.1021 7.1021 7.1374 7.1374 7.2148 7.2148 7.7348 7.7348 7.7476 7.7476 8.3119 8.3119 8.9386 8.9386 9.0987 9.0987 9.4438 9.4438 9.6780 9.6780 10.8612 10.8612 11.1497 11.1497 11.4451 11.4451 11.8144 11.8144 12.1867 12.1867 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 0.9993 0.9993 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 ( 5271 PWs) bands (ev): -1.2956 -1.2956 -0.3236 -0.3236 0.9511 0.9511 2.9046 2.9046 4.6702 4.6702 5.2369 5.2369 5.3151 5.3151 5.8040 5.8040 5.9422 5.9422 6.1211 6.1211 6.5010 6.5010 6.6413 6.6413 6.8693 6.8693 7.0616 7.0616 7.1846 7.1846 7.2301 7.2301 7.5934 7.5934 8.2495 8.2495 8.3732 8.3732 8.7665 8.7665 8.8625 8.8625 9.5290 9.5290 9.6814 9.6814 10.9086 10.9086 10.9799 10.9799 11.6053 11.6053 11.8634 11.8634 12.4122 12.4122 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 0.9991 0.9991 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 ( 5238 PWs) bands (ev): -0.3467 -0.3467 0.6315 0.6315 0.7476 0.7476 1.3582 1.3582 4.2494 4.2494 4.6183 4.6183 5.8784 5.8784 5.9474 5.9474 6.0763 6.0763 6.2394 6.2394 6.3787 6.3787 6.5505 6.5505 6.6373 6.6373 6.7454 6.7454 6.9489 6.9489 6.9816 6.9816 8.0339 8.0339 8.0469 8.0469 8.6462 8.6462 8.8700 8.8700 8.9838 8.9838 9.3016 9.3016 9.4708 9.4708 10.4719 10.4719 10.5859 10.5859 11.7228 11.7228 12.3185 12.3185 12.5254 12.5254 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 0.1384 ( 5270 PWs) bands (ev): -0.2769 -0.2769 0.3985 0.3985 0.9382 0.9382 1.2627 1.2627 4.5172 4.5172 4.7785 4.7785 5.6917 5.6917 5.9499 5.9499 6.0583 6.0583 6.2294 6.2294 6.3845 6.3845 6.6051 6.6051 6.7051 6.7051 6.8195 6.8195 6.9403 6.9403 6.9797 6.9797 7.1996 7.1996 7.7224 7.7224 8.5945 8.5945 8.7064 8.7064 9.1282 9.1282 9.7411 9.7411 9.7840 9.7840 10.6135 10.6135 11.2586 11.2586 12.0115 12.0115 12.3085 12.3085 12.5830 12.5831 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 0.9340 0.9340 0.3782 0.3782 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 ( 5261 PWs) bands (ev): -1.7965 -1.7965 -0.3540 -0.3540 0.4485 0.4485 4.4307 4.4307 4.9103 4.9103 4.9920 4.9920 5.5525 5.5525 5.8195 5.8195 5.9794 5.9794 6.1474 6.1474 6.3792 6.3792 6.5894 6.5894 6.9122 6.9122 7.1591 7.1591 7.1744 7.1744 7.2490 7.2490 7.3330 7.3330 8.0102 8.0102 8.2495 8.2495 8.3642 8.3642 9.4838 9.4838 10.0458 10.0458 10.2026 10.2026 10.2672 10.2672 11.1858 11.1858 11.3189 11.3189 11.4397 11.4397 12.8724 12.8726 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 0.1384 ( 5264 PWs) bands (ev): -1.7163 -1.7163 -0.6790 -0.6790 0.7926 0.7926 4.3721 4.3721 4.4407 4.4407 5.3734 5.3734 5.5458 5.5458 5.8184 5.8184 5.9755 5.9755 6.0864 6.0864 6.3528 6.3528 6.6216 6.6216 6.8714 6.8714 6.9617 6.9617 7.2036 7.2036 7.3277 7.3277 7.8790 7.8790 8.1985 8.1985 8.2734 8.2734 8.4259 8.4259 9.2678 9.2678 9.4286 9.4286 9.6894 9.6894 10.7937 10.7937 10.9183 10.9183 11.7016 11.7016 11.7909 11.7909 12.5551 12.5551 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 0.9984 0.9984 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 ( 5262 PWs) bands (ev): -1.1665 -1.1665 0.1098 0.1098 0.7785 0.7785 3.0172 3.0172 4.8470 4.8470 5.0272 5.0272 5.5736 5.5736 5.8148 5.8148 5.9368 5.9368 6.1379 6.1379 6.3322 6.3322 6.4622 6.4622 6.7760 6.7760 6.9760 6.9760 7.0886 7.0886 7.1159 7.1159 7.2206 7.2206 7.8015 7.8015 7.8541 7.8541 8.5653 8.5653 8.8765 8.8765 9.4864 9.4864 10.1964 10.1964 10.5883 10.5883 11.0768 11.0768 11.4979 11.4979 12.1811 12.1811 12.3605 12.3605 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 0.1384 ( 5271 PWs) bands (ev): -1.0934 -1.0934 -0.1658 -0.1658 1.0304 1.0304 2.9960 2.9960 4.8168 4.8168 5.1112 5.1112 5.3778 5.3778 5.8630 5.8630 5.9506 5.9506 6.1391 6.1391 6.3533 6.3533 6.4984 6.4984 6.7657 6.7657 6.8915 6.8915 7.0019 7.0019 7.1833 7.1833 7.3366 7.3366 7.6748 7.6748 8.3761 8.3761 8.5713 8.5713 8.7496 8.7496 9.2401 9.2401 9.8112 9.8112 10.3120 10.3120 11.3146 11.3146 11.6912 11.6912 12.1557 12.1557 12.4878 12.4878 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 0.0759 0.0759 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 ( 5270 PWs) bands (ev): -0.1664 -0.1664 0.7480 0.7480 0.8280 0.8280 1.5105 1.5105 4.4004 4.4004 4.6045 4.6045 5.9082 5.9082 6.0336 6.0336 6.1303 6.1303 6.1825 6.1825 6.3539 6.3539 6.4932 6.4932 6.5991 6.5991 6.7009 6.7009 6.9833 6.9833 6.9997 6.9997 7.5834 7.5834 7.9311 7.9311 7.9889 7.9889 8.4258 8.4258 8.5170 8.5170 8.8042 8.8042 9.6546 9.6546 9.7033 9.7033 11.7559 11.7559 12.1749 12.1749 12.1974 12.1974 12.5179 12.5179 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1384 ( 5261 PWs) bands (ev): -0.0956 -0.0956 0.5050 0.5050 1.0259 1.0259 1.4267 1.4267 4.6201 4.6201 4.7465 4.7465 5.6621 5.6621 6.0355 6.0355 6.1338 6.1338 6.2305 6.2305 6.3401 6.3401 6.4887 6.4887 6.6203 6.6203 6.7641 6.7641 6.9853 6.9853 7.0784 7.0784 7.2340 7.2340 7.6212 7.6212 7.7373 7.7373 8.3735 8.3735 8.8707 8.8707 9.0132 9.0132 9.6066 9.6066 10.1391 10.1391 11.3207 11.3207 11.9942 11.9942 12.4773 12.4773 12.6388 12.6388 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 = 0.2857 0.2857-0.0000 ( 5293 PWs) bands (ev): -0.5714 -0.5714 0.5153 0.5153 0.9823 0.9823 2.8977 2.8977 4.7562 4.7562 5.1436 5.1436 5.2649 5.2649 5.5142 5.5142 5.8508 5.8508 6.1047 6.1047 6.2114 6.2114 6.3207 6.3207 6.5836 6.5836 6.8670 6.8670 6.9839 6.9839 7.0500 7.0500 7.1365 7.1365 7.6861 7.6861 7.7998 7.7998 8.2392 8.2392 8.3736 8.3736 8.9241 8.9241 9.4224 9.4224 9.7525 9.7525 11.5647 11.5647 11.6832 11.6832 12.2059 12.2059 13.2071 13.2071 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 0.8597 0.8597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1384 ( 5268 PWs) bands (ev): -0.5006 -0.5006 0.2620 0.2620 1.1935 1.1935 2.8981 2.8981 4.5036 4.5036 5.1361 5.1361 5.3163 5.3163 5.7184 5.7184 5.9926 5.9926 6.1158 6.1158 6.2331 6.2331 6.3616 6.3616 6.5717 6.5717 6.6624 6.6624 6.9968 6.9968 7.0874 7.0874 7.1300 7.1300 7.7237 7.7237 7.9967 7.9967 8.3314 8.3314 8.4819 8.4819 8.6814 8.6814 8.8857 8.8857 9.7167 9.7167 11.3693 11.3693 11.9212 11.9212 12.4401 12.4401 12.9214 12.9214 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 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5285 PWs) bands (ev): 0.3301 0.3301 1.0049 1.0049 1.0714 1.0714 1.9041 1.9041 4.4956 4.4956 4.5974 4.5974 5.5536 5.5536 6.0568 6.0568 6.1541 6.1541 6.2287 6.2287 6.2838 6.2838 6.3604 6.3604 6.4424 6.4424 6.5823 6.5823 6.8548 6.8548 6.9760 6.9760 7.0499 7.0499 7.2244 7.2244 7.6993 7.6993 7.7466 7.7466 8.2633 8.2633 8.3860 8.3860 9.2073 9.2073 9.2190 9.2190 11.9675 11.9675 12.0303 12.0303 12.4937 12.4937 12.9525 12.9525 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 0.1384 ( 5267 PWs) bands (ev): 0.4056 0.4056 0.7795 0.7795 1.2373 1.2373 1.8640 1.8640 4.4664 4.4664 4.6550 4.6550 5.5950 5.5950 5.9897 5.9897 6.1522 6.1522 6.2495 6.2495 6.3203 6.3203 6.3872 6.3872 6.4534 6.4534 6.5218 6.5218 6.8987 6.8987 7.0542 7.0542 7.1054 7.1054 7.2619 7.2619 7.4289 7.4289 7.8946 7.8946 8.1773 8.1773 8.2990 8.2990 9.1222 9.1222 9.5225 9.5225 11.4986 11.4986 11.8469 11.8469 12.4417 12.4417 12.8431 12.8432 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 0.4286-0.0000 ( 5312 PWs) bands (ev): 0.9014 0.9014 1.1106 1.1106 1.5849 1.5849 2.1057 2.1057 4.3845 4.3845 4.4733 4.4733 4.7120 4.7120 5.3082 5.3082 6.2047 6.2047 6.2697 6.2697 6.3581 6.3581 6.4901 6.4901 6.5682 6.5682 6.6752 6.6752 6.7349 6.7349 6.9659 6.9659 7.1201 7.1201 7.1713 7.1713 7.4549 7.4549 7.4896 7.4896 8.1389 8.1389 8.3259 8.3259 8.3949 8.3949 8.7147 8.7147 12.2833 12.2833 12.5326 12.5326 12.7822 12.7822 13.1433 13.1433 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 0.1384 ( 5297 PWs) bands (ev): 0.9522 0.9522 1.0568 1.0568 1.5956 1.5956 2.1057 2.1057 4.2260 4.2260 4.4730 4.4730 4.8825 4.8825 5.2943 5.2943 6.1173 6.1173 6.2180 6.2180 6.2649 6.2649 6.3350 6.3350 6.5787 6.5787 6.6231 6.6231 6.9505 6.9505 6.9941 6.9941 7.1193 7.1193 7.4208 7.4208 7.4748 7.4748 7.7488 7.7488 8.0769 8.0769 8.1754 8.1754 8.4018 8.4018 8.8495 8.8495 12.0394 12.0394 12.1463 12.1463 12.6245 12.6245 12.7795 12.7795 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 9.7772 ev ! total energy = -312.50427653 Ry Harris-Foulkes estimate = -312.50427653 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.12262014 Ry hartree contribution = 145.89601361 Ry xc contribution = -129.12341548 Ry ewald contribution = -130.15406293 Ry smearing contrib. (-TS) = -0.00019159 Ry convergence has been achieved in 13 iterations Writing output data file ZrCuGe2.save init_run : 1.36s CPU 1.42s WALL ( 1 calls) electrons : 36.89s CPU 37.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.19s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.70s CPU 32.46s WALL ( 14 calls) sum_band : 4.58s CPU 4.69s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.56s CPU 0.57s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 580 calls) cegterg : 30.34s CPU 30.74s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 280 calls) addusdens : 0.33s CPU 0.34s WALL ( 14 calls) Called by *egterg: h_psi : 19.24s CPU 19.50s WALL ( 1216 calls) s_psi : 1.00s CPU 1.03s WALL ( 1216 calls) g_psi : 0.06s CPU 0.05s WALL ( 916 calls) cdiaghg : 7.76s CPU 7.91s WALL ( 1176 calls) cegterg:over : 1.14s CPU 1.08s WALL ( 916 calls) cegterg:upda : 0.91s CPU 0.97s WALL ( 916 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 280 calls) cdiaghg:chol : 0.44s CPU 0.47s WALL ( 1176 calls) cdiaghg:inve : 0.24s CPU 0.30s WALL ( 1176 calls) cdiaghg:para : 0.49s CPU 0.49s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 16.40s CPU 16.63s WALL ( 1216 calls) h_psi:vnl : 2.78s CPU 2.79s WALL ( 1216 calls) add_vuspsi : 1.33s CPU 1.33s WALL ( 1216 calls) General routines calbec : 1.91s CPU 1.91s WALL ( 1496 calls) fft : 0.06s CPU 0.09s WALL ( 428 calls) ffts : 0.02s CPU 0.02s WALL ( 112 calls) fftw : 18.18s CPU 18.47s WALL ( 207212 calls) interpolate : 0.04s CPU 0.04s WALL ( 112 calls) Parallel routines fft_scatter : 6.83s CPU 6.76s WALL ( 207752 calls) PWSCF : 40.74s CPU 43.83s WALL This run was terminated on: 17:44:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=