Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43:47 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 1735 1051 166 Max 30 22 7 1744 1071 175 Sum 1057 761 221 62529 38315 6077 bravais-lattice index = 14 lattice parameter (alat) = 7.0770 a.u. unit-cell volume = 853.7028 (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)= 7.077024 celldm(2)= 1.000000 celldm(3)= 2.408545 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 2.408545 ) 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 0.415188 ) 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 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. # 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) Hf 12.00 178.49000 Hf( 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 0.1383962), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1383962), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1383962), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1383962), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1383962), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1383962), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1383962), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1383962), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1383962), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1383962), 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: 62529 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 38315 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 270, 74) NL pseudopotentials 0.40 Mb ( 135, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1744) G-vector shells 0.01 Mb ( 805) 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 0.43 Mb ( 192, 2, 74) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 61.99311, renormalised to 62.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.3 secs total energy = -542.98970377 Ry Harris-Foulkes estimate = -543.25444964 Ry estimated scf accuracy < 0.35082712 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.2 secs total energy = -542.88338878 Ry Harris-Foulkes estimate = -543.56659619 Ry estimated scf accuracy < 2.05293765 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.1 secs total energy = -543.10522990 Ry Harris-Foulkes estimate = -543.24166954 Ry estimated scf accuracy < 0.50609516 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.6 total cpu time spent up to now is 20.1 secs total energy = -543.17870058 Ry Harris-Foulkes estimate = -543.19136420 Ry estimated scf accuracy < 0.05252779 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-05, avg # of iterations = 2.5 total cpu time spent up to now is 22.9 secs total energy = -543.18444683 Ry Harris-Foulkes estimate = -543.18646141 Ry estimated scf accuracy < 0.00504555 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 4.2 total cpu time spent up to now is 26.5 secs total energy = -543.18531550 Ry Harris-Foulkes estimate = -543.18549436 Ry estimated scf accuracy < 0.00053075 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 3.4 total cpu time spent up to now is 29.9 secs total energy = -543.18542324 Ry Harris-Foulkes estimate = -543.18542591 Ry estimated scf accuracy < 0.00001095 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.5 total cpu time spent up to now is 33.5 secs total energy = -543.18542508 Ry Harris-Foulkes estimate = -543.18542672 Ry estimated scf accuracy < 0.00000422 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 36.5 secs total energy = -543.18542588 Ry Harris-Foulkes estimate = -543.18542597 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -49.4043 -49.4043 -49.4043 -49.4043 -23.7385 -23.7385 -23.7371 -23.7371 -16.0638 -16.0638 -16.0532 -16.0532 -16.0077 -16.0077 -16.0065 -16.0065 -0.0812 -0.0812 1.5989 1.5989 2.2391 2.2391 6.8355 6.8355 7.0506 7.0506 8.0079 8.0079 8.0484 8.0484 8.1839 8.1839 8.3579 8.3579 9.1221 9.1221 9.1714 9.1714 9.3211 9.3211 9.3393 9.3393 9.5611 9.5611 9.8247 9.8247 9.9238 9.9238 10.0101 10.0101 10.2439 10.2439 10.6563 10.6563 11.0765 11.0765 11.2956 11.2956 11.7647 11.7647 12.9167 12.9167 13.7602 13.7602 13.9417 13.9417 14.6676 14.6676 14.6802 14.6802 14.6930 14.6930 15.0537 15.0537 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 ( 4778 PWs) bands (ev): -49.4043 -49.4043 -49.4043 -49.4043 -23.7381 -23.7381 -23.7375 -23.7375 -16.0615 -16.0615 -16.0555 -16.0555 -16.0077 -16.0077 -16.0066 -16.0066 0.0386 0.0386 1.0891 1.0891 2.7888 2.7888 6.1903 6.1903 7.5056 7.5056 8.0047 8.0047 8.0460 8.0460 8.1841 8.1841 8.5113 8.5113 8.7354 8.7354 8.9791 8.9791 9.2316 9.2316 9.3282 9.3282 9.8257 9.8257 9.9660 9.9660 10.0422 10.0422 10.2349 10.2349 10.3196 10.3196 10.9928 10.9928 11.0705 11.0705 11.1837 11.1837 11.4454 11.4454 12.6964 12.6964 13.8662 13.8662 14.1132 14.1132 14.6455 14.6455 14.7171 14.7171 14.7330 14.7330 15.1068 15.1068 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 ( 4803 PWs) bands (ev): -49.4039 -49.4039 -49.4039 -49.4039 -23.7408 -23.7408 -23.7397 -23.7397 -16.0664 -16.0664 -16.0571 -16.0571 -16.0175 -16.0175 -16.0162 -16.0162 0.1526 0.1526 1.7732 1.7732 2.4414 2.4414 7.0264 7.0264 7.0411 7.0411 7.2542 7.2542 7.9233 7.9233 8.0508 8.0508 8.2512 8.2512 8.6109 8.6109 9.0194 9.0194 9.1658 9.1658 9.4858 9.4858 9.5908 9.5908 9.7653 9.7653 9.8833 9.8833 10.2225 10.2225 10.3975 10.3975 10.4809 10.4809 10.8164 10.8164 11.3555 11.3555 12.5579 12.5579 13.0156 13.0156 13.1939 13.1939 13.6207 13.6207 14.1567 14.1567 14.3002 14.3002 14.6869 14.6869 16.0793 16.0793 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 ( 4784 PWs) bands (ev): -49.4039 -49.4039 -49.4039 -49.4039 -23.7405 -23.7405 -23.7398 -23.7398 -16.0644 -16.0644 -16.0589 -16.0589 -16.0173 -16.0173 -16.0162 -16.0162 0.2663 0.2663 1.3020 1.3020 2.9381 2.9381 6.3783 6.3783 7.2621 7.2621 7.5608 7.5608 7.8926 7.8926 8.0498 8.0498 8.2494 8.2494 8.5719 8.5719 8.8041 8.8041 9.1744 9.1744 9.2749 9.2749 9.7590 9.7590 9.9000 9.9000 10.1859 10.1859 10.2044 10.2044 10.4176 10.4176 10.5495 10.5495 11.2851 11.2851 11.4121 11.4121 11.6819 11.6819 12.7604 12.7604 13.1144 13.1144 13.9569 13.9569 14.1608 14.1608 14.3707 14.3707 15.1629 15.1629 15.7254 15.7255 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 ( 4796 PWs) bands (ev): -49.4030 -49.4030 -49.4030 -49.4030 -23.7460 -23.7460 -23.7451 -23.7451 -16.0843 -16.0843 -16.0789 -16.0789 -16.0265 -16.0265 -16.0238 -16.0238 0.8372 0.8372 2.2715 2.2715 2.9383 2.9383 5.2948 5.2948 6.6966 6.6966 7.4177 7.4177 7.6694 7.6694 8.1181 8.1181 8.2786 8.2786 8.4469 8.4469 8.9008 8.9008 8.9697 8.9697 9.3863 9.3863 9.4790 9.4790 9.5020 9.5020 9.5921 9.5921 10.0705 10.0705 10.1263 10.1263 10.7615 10.7615 11.4451 11.4451 11.5697 11.5697 12.0327 12.0327 12.2045 12.2045 13.3892 13.3892 13.9315 13.9315 14.1531 14.1531 14.3359 14.3359 14.9776 14.9776 15.2368 15.2368 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 0.2857 0.1384 ( 4793 PWs) bands (ev): -49.4030 -49.4030 -49.4030 -49.4030 -23.7458 -23.7458 -23.7452 -23.7452 -16.0836 -16.0836 -16.0797 -16.0797 -16.0260 -16.0260 -16.0241 -16.0241 0.9354 0.9354 1.8999 1.8999 3.2758 3.2758 5.2876 5.2876 6.7714 6.7714 7.4243 7.4243 7.5287 7.5287 8.1201 8.1201 8.2536 8.2536 8.4431 8.4431 8.8391 8.8391 8.9749 8.9749 9.2352 9.2352 9.4325 9.4325 9.5500 9.5500 9.5961 9.5961 9.9635 9.9635 10.7024 10.7024 10.8282 10.8282 11.1979 11.1979 11.3744 11.3744 12.0014 12.0014 12.2850 12.2850 13.4409 13.4409 13.8040 13.8040 14.2095 14.2095 14.4198 14.4198 15.0781 15.0781 15.2471 15.2471 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 0.9980 0.9980 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 ( 4810 PWs) bands (ev): -49.4023 -49.4023 -49.4023 -49.4023 -23.7500 -23.7500 -23.7497 -23.7497 -16.1062 -16.1062 -16.1044 -16.1044 -16.0244 -16.0244 -16.0232 -16.0232 1.9254 1.9254 2.9654 2.9654 3.1430 3.1430 3.6620 3.6620 6.2222 6.2222 6.6867 6.6867 8.1889 8.1889 8.2748 8.2748 8.3947 8.3947 8.5775 8.5775 8.7171 8.7171 8.8820 8.8820 8.9954 8.9954 9.0867 9.0867 9.3140 9.3140 9.3529 9.3529 10.4408 10.4408 10.4484 10.4484 11.1646 11.1646 11.3987 11.3987 11.4356 11.4356 11.7661 11.7661 12.0251 12.0251 12.9024 12.9024 13.1672 13.1672 14.2167 14.2167 15.1833 15.1833 15.3320 15.3320 15.6000 15.6000 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 ( 4800 PWs) bands (ev): -49.4023 -49.4023 -49.4023 -49.4023 -23.7500 -23.7500 -23.7497 -23.7497 -16.1060 -16.1060 -16.1046 -16.1046 -16.0242 -16.0242 -16.0233 -16.0233 2.0092 2.0092 2.7230 2.7230 3.2971 3.2971 3.5786 3.5786 6.5121 6.5121 6.8430 6.8430 7.9911 7.9911 8.2778 8.2778 8.3746 8.3746 8.5690 8.5690 8.7200 8.7200 8.9357 8.9357 9.0626 9.0626 9.1746 9.1746 9.3040 9.3040 9.3470 9.3470 9.5374 9.5374 10.0887 10.0887 11.1173 11.1173 11.2505 11.2505 11.6255 11.6255 12.2867 12.2867 12.4002 12.4002 13.3075 13.3075 13.6248 13.6248 14.4931 14.4931 14.9015 14.9015 15.2205 15.2205 15.4352 15.4352 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 0.9978 0.9978 0.0957 0.0957 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 ( 4775 PWs) bands (ev): -49.4035 -49.4035 -49.4035 -49.4035 -23.7431 -23.7431 -23.7418 -23.7418 -16.0662 -16.0662 -16.0573 -16.0573 -16.0295 -16.0295 -16.0286 -16.0286 0.3822 0.3822 1.9428 1.9428 2.6224 2.6224 6.9047 6.9047 7.1028 7.1028 7.2047 7.2047 7.8065 7.8065 8.1294 8.1294 8.2963 8.2963 8.4709 8.4709 8.7163 8.7163 8.8930 8.8930 9.2820 9.2820 9.5075 9.5075 9.5506 9.5506 9.6325 9.6325 9.7205 9.7205 10.4320 10.4320 10.6013 10.6013 10.8148 10.8148 11.9305 11.9305 12.5390 12.5390 12.7763 12.7763 12.9414 12.9414 13.9262 13.9262 14.0640 14.0640 14.2630 14.2630 15.3609 15.3609 15.4253 15.4253 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 ( 4783 PWs) bands (ev): -49.4035 -49.4035 -49.4035 -49.4035 -23.7429 -23.7429 -23.7421 -23.7421 -16.0644 -16.0644 -16.0592 -16.0592 -16.0294 -16.0294 -16.0287 -16.0287 0.4904 0.4904 1.5054 1.5054 3.0714 3.0714 6.5697 6.5697 6.9170 6.9170 7.5866 7.5866 7.7751 7.7751 8.1274 8.1274 8.2928 8.2928 8.4056 8.4056 8.6881 8.6881 8.9402 8.9402 9.1757 9.1757 9.3261 9.3261 9.5821 9.5821 9.7156 9.7156 10.2221 10.2221 10.5744 10.5744 10.7212 10.7212 10.8909 10.8909 11.7990 11.7990 11.9400 11.9400 12.2414 12.2414 13.2822 13.2822 13.6416 13.6416 14.4653 14.4653 14.5651 14.5651 15.2147 15.2147 15.5779 15.5779 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 0.9999 0.9999 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 ( 4787 PWs) bands (ev): -49.4026 -49.4026 -49.4026 -49.4026 -23.7482 -23.7482 -23.7472 -23.7472 -16.0808 -16.0808 -16.0759 -16.0759 -16.0417 -16.0417 -16.0385 -16.0385 1.0541 1.0541 2.4239 2.4239 3.0542 3.0542 5.4104 5.4104 6.9104 6.9104 7.2935 7.2935 7.8136 7.8136 8.1157 8.1157 8.2522 8.2522 8.4613 8.4613 8.6554 8.6554 8.7840 8.7840 9.1316 9.1316 9.3324 9.3324 9.4685 9.4685 9.4936 9.4936 9.6045 9.6045 10.1400 10.1400 10.2426 10.2426 11.0284 11.0284 11.3608 11.3608 12.0195 12.0195 12.7600 12.7600 13.1565 13.1565 13.6550 13.6550 14.2049 14.2049 14.8725 14.8725 14.9674 14.9674 15.4422 15.4422 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 ( 4790 PWs) bands (ev): -49.4026 -49.4026 -49.4026 -49.4026 -23.7482 -23.7482 -23.7473 -23.7473 -16.0803 -16.0803 -16.0766 -16.0766 -16.0413 -16.0413 -16.0387 -16.0387 1.1488 1.1488 2.0732 2.0732 3.3648 3.3648 5.3972 5.3972 6.9811 6.9811 7.3309 7.3309 7.5570 7.5570 8.1643 8.1643 8.2589 8.2589 8.4612 8.4612 8.6888 8.6888 8.8259 8.8259 9.1183 9.1183 9.2135 9.2135 9.3618 9.3618 9.5605 9.5605 9.6462 9.6462 10.0622 10.0622 10.8242 10.8242 11.0238 11.0238 11.2193 11.2193 11.7742 11.7742 12.3941 12.3941 12.8486 12.8486 13.8735 13.8735 14.3715 14.3715 14.9768 14.9768 15.2666 15.2667 15.7355 15.7355 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 0.1420 0.1420 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 ( 4807 PWs) bands (ev): -49.4019 -49.4019 -49.4019 -49.4019 -23.7524 -23.7524 -23.7517 -23.7517 -16.1037 -16.1037 -16.1019 -16.1019 -16.0388 -16.0388 -16.0362 -16.0362 2.1164 2.1164 3.0831 3.0831 3.2185 3.2185 3.8328 3.8328 6.4220 6.4220 6.7168 6.7168 8.2092 8.2092 8.3423 8.3423 8.4457 8.4457 8.4967 8.4967 8.6837 8.6837 8.8273 8.8273 8.9581 8.9581 9.0546 9.0546 9.3507 9.3507 9.3560 9.3560 9.9738 9.9738 10.3126 10.3126 10.4070 10.4070 10.8817 10.8817 11.0040 11.0040 11.2764 11.2764 12.1257 12.1257 12.1636 12.1636 14.3227 14.3227 14.8653 14.8653 14.9173 14.9173 15.4331 15.4331 15.6149 15.6149 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 = 0.1429 0.4286 0.1384 ( 4808 PWs) bands (ev): -49.4019 -49.4019 -49.4019 -49.4019 -23.7524 -23.7524 -23.7518 -23.7518 -16.1036 -16.1036 -16.1021 -16.1021 -16.0387 -16.0387 -16.0363 -16.0363 2.2005 2.2005 2.8360 2.8360 3.3856 3.3856 3.7513 3.7513 6.6722 6.6722 6.8676 6.8676 7.9431 7.9431 8.3589 8.3589 8.4557 8.4557 8.5259 8.5259 8.6691 8.6691 8.8168 8.8168 8.9770 8.9770 9.1259 9.1259 9.3498 9.3498 9.4365 9.4365 9.5789 9.5789 9.9783 9.9783 10.1392 10.1392 10.8214 10.8214 11.3700 11.3700 11.5056 11.5056 12.1249 12.1249 12.7105 12.7105 13.9140 13.9140 14.7322 14.7322 15.1473 15.1473 15.4253 15.4253 15.6133 15.6133 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 = 0.2857 0.2857-0.0000 ( 4791 PWs) bands (ev): -49.4017 -49.4017 -49.4017 -49.4017 -23.7533 -23.7533 -23.7523 -23.7523 -16.0771 -16.0771 -16.0762 -16.0762 -16.0703 -16.0703 -16.0654 -16.0654 1.6847 1.6847 2.8459 2.8459 3.3074 3.3074 5.3485 5.3485 6.9887 6.9887 7.3431 7.3431 7.4408 7.4408 7.6956 7.6956 8.1342 8.1342 8.4340 8.4340 8.5424 8.5424 8.6225 8.6225 8.9294 8.9294 9.2570 9.2570 9.3371 9.3371 9.4286 9.4286 9.5114 9.5114 10.0162 10.0162 10.2059 10.2059 10.7089 10.7089 10.8133 10.8133 11.4369 11.4369 11.7921 11.7921 12.2274 12.2274 14.3326 14.3326 14.4384 14.4384 14.7985 14.7985 15.8465 15.8465 16.2009 16.2010 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 0.2857 0.1384 ( 4803 PWs) bands (ev): -49.4017 -49.4017 -49.4017 -49.4017 -23.7534 -23.7534 -23.7524 -23.7524 -16.0775 -16.0775 -16.0761 -16.0761 -16.0695 -16.0695 -16.0661 -16.0661 1.7722 1.7722 2.5433 2.5433 3.5496 3.5496 5.3485 5.3485 6.7292 6.7292 7.4291 7.4291 7.5189 7.5189 7.8675 7.8675 8.2443 8.2443 8.4389 8.4389 8.5572 8.5572 8.6555 8.6555 8.9149 8.9149 9.0090 9.0090 9.3108 9.3108 9.4193 9.4193 9.5030 9.5030 10.1129 10.1129 10.3858 10.3858 10.7518 10.7518 10.9459 10.9459 11.1724 11.1724 11.3081 11.3081 12.2563 12.2563 14.0397 14.0397 14.7747 14.7747 15.2384 15.2384 15.8066 15.8066 15.8952 15.8952 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 0.9998 0.9998 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 ( 4802 PWs) bands (ev): -49.4010 -49.4010 -49.4010 -49.4010 -23.7574 -23.7574 -23.7566 -23.7566 -16.1020 -16.1020 -16.1005 -16.1005 -16.0655 -16.0655 -16.0622 -16.0622 2.6409 2.6409 3.3569 3.3569 3.4365 3.4365 4.2835 4.2835 6.6852 6.6852 6.7920 6.7920 7.8149 7.8149 8.3236 8.3236 8.3742 8.3742 8.5571 8.5571 8.6164 8.6164 8.6578 8.6578 8.7648 8.7648 8.9362 8.9362 9.2257 9.2257 9.3411 9.3411 9.4106 9.4106 9.5847 9.5847 10.0824 10.0824 10.1758 10.1758 10.6965 10.6965 10.8529 10.8529 11.6352 11.6352 11.6755 11.6755 14.4356 14.4356 14.6886 14.6886 15.3989 15.3989 15.7514 15.7514 16.0108 16.0108 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 ( 4799 PWs) bands (ev): -49.4010 -49.4010 -49.4010 -49.4010 -23.7573 -23.7573 -23.7566 -23.7566 -16.1020 -16.1020 -16.1006 -16.1006 -16.0654 -16.0654 -16.0623 -16.0623 2.7279 2.7279 3.1218 3.1218 3.5940 3.5940 4.2366 4.2366 6.6671 6.6671 6.8732 6.8732 7.9142 7.9142 8.1924 8.1924 8.4753 8.4753 8.5331 8.5331 8.6358 8.6358 8.6803 8.6803 8.7602 8.7602 8.8613 8.8613 9.2573 9.2573 9.4138 9.4138 9.4680 9.4680 9.6382 9.6382 9.7574 9.7574 10.3085 10.3085 10.5851 10.5851 10.7207 10.7207 11.5876 11.5876 12.0272 12.0272 14.2151 14.2151 14.5897 14.5897 15.2728 15.2728 15.4480 15.4480 15.9667 15.9667 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 0.4286-0.0000 ( 4783 PWs) bands (ev): -49.4002 -49.4002 -49.4002 -49.4002 -23.7612 -23.7612 -23.7607 -23.7607 -16.1118 -16.1118 -16.1116 -16.1116 -16.0736 -16.0736 -16.0722 -16.0722 3.2395 3.2395 3.4581 3.4581 3.9699 3.9699 4.5449 4.5449 6.6333 6.6333 6.7538 6.7538 6.9237 6.9237 7.5817 7.5817 8.5350 8.5350 8.6045 8.6045 8.6525 8.6525 8.7723 8.7723 8.8681 8.8681 8.9311 8.9311 9.0679 9.0679 9.3390 9.3390 9.4889 9.4889 9.5079 9.5079 9.8001 9.8001 9.8893 9.8893 10.5789 10.5789 10.7381 10.7381 10.8500 10.8500 11.1534 11.1534 14.6216 14.6216 15.3143 15.3143 15.7860 15.7860 16.0484 16.0484 16.2751 16.2753 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 ( 4799 PWs) bands (ev): -49.4002 -49.4002 -49.4002 -49.4002 -23.7612 -23.7612 -23.7608 -23.7608 -16.1118 -16.1118 -16.1117 -16.1117 -16.0736 -16.0736 -16.0723 -16.0723 3.2949 3.2949 3.4052 3.4052 3.9760 3.9760 4.5449 4.5449 6.4351 6.4351 6.7516 6.7516 7.1537 7.1537 7.5736 7.5736 8.3727 8.3727 8.4957 8.4957 8.6013 8.6013 8.6314 8.6314 8.9004 8.9004 8.9341 8.9341 9.2786 9.2786 9.3405 9.3405 9.4972 9.4972 9.7833 9.7833 9.8435 9.8435 10.1245 10.1245 10.4790 10.4790 10.5732 10.5732 10.8624 10.8624 11.3100 11.3100 14.7193 14.7193 14.8460 14.8460 15.0220 15.0220 15.5339 15.5339 15.8089 15.8089 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 12.3696 ev ! total energy = -543.18542592 Ry Harris-Foulkes estimate = -543.18542593 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -225.04927766 Ry hartree contribution = 163.10576857 Ry xc contribution = -199.43866230 Ry ewald contribution = -281.80312763 Ry smearing contrib. (-TS) = -0.00012691 Ry convergence has been achieved in 10 iterations Writing output data file HfCuGe2.save init_run : 1.43s CPU 1.50s WALL ( 1 calls) electrons : 34.45s CPU 35.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.18s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.92s CPU 29.60s WALL ( 11 calls) sum_band : 4.68s CPU 4.75s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.83s CPU 0.85s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 460 calls) cegterg : 27.49s CPU 27.91s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 220 calls) addusdens : 0.54s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 15.23s CPU 15.49s WALL ( 885 calls) s_psi : 2.62s CPU 2.66s WALL ( 885 calls) g_psi : 0.03s CPU 0.04s WALL ( 645 calls) cdiaghg : 7.34s CPU 7.40s WALL ( 845 calls) cegterg:over : 1.09s CPU 1.09s WALL ( 645 calls) cegterg:upda : 0.73s CPU 0.80s WALL ( 645 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 220 calls) cdiaghg:chol : 0.39s CPU 0.43s WALL ( 845 calls) cdiaghg:inve : 0.30s CPU 0.28s WALL ( 845 calls) cdiaghg:para : 0.49s CPU 0.50s WALL ( 1690 calls) Called by h_psi: h_psi:vloc : 11.99s CPU 12.14s WALL ( 885 calls) h_psi:vnl : 3.17s CPU 3.28s WALL ( 885 calls) add_vuspsi : 1.71s CPU 1.75s WALL ( 885 calls) General routines calbec : 2.00s CPU 2.09s WALL ( 1105 calls) fft : 0.09s CPU 0.09s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 13.30s CPU 13.38s WALL ( 202880 calls) interpolate : 0.04s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 5.94s CPU 6.05s WALL ( 203303 calls) PWSCF : 39.31s CPU 42.19s WALL This run was terminated on: 17:44:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=