Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:38 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 33 24 7 2325 1484 223 Max 34 25 8 2342 1507 231 Sum 1209 889 261 83991 53865 8195 bravais-lattice index = 14 lattice parameter (alat) = 7.7025 a.u. unit-cell volume = 1201.6517 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 258.0000 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)= 7.702523 celldm(2)= 1.000000 celldm(3)= 2.629539 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 2.629539 ) 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 0.380295 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1267649), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1267649), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1267649), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1267649), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1267649), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1267649), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 83991 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 53865 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 378, 146) NL pseudopotentials 0.98 Mb ( 189, 340) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2327) G-vector shells 0.01 Mb ( 1180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 378, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.51 Mb ( 340, 2, 146) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 121.98656, renormalised to 122.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.0 secs total energy = -1309.43990318 Ry Harris-Foulkes estimate = -1309.79870978 Ry estimated scf accuracy < 0.47097023 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 4.6 total cpu time spent up to now is 26.7 secs total energy = -1308.93950346 Ry Harris-Foulkes estimate = -1310.39398688 Ry estimated scf accuracy < 5.77378141 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.2 secs total energy = -1309.57858534 Ry Harris-Foulkes estimate = -1309.83779035 Ry estimated scf accuracy < 1.06987235 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 3.8 total cpu time spent up to now is 42.0 secs total energy = -1309.69838672 Ry Harris-Foulkes estimate = -1309.71410827 Ry estimated scf accuracy < 0.04331347 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 4.1 total cpu time spent up to now is 49.0 secs total energy = -1309.70502052 Ry Harris-Foulkes estimate = -1309.71082426 Ry estimated scf accuracy < 0.01706795 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.2 total cpu time spent up to now is 54.6 secs total energy = -1309.70751452 Ry Harris-Foulkes estimate = -1309.70854480 Ry estimated scf accuracy < 0.00276756 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 4.6 total cpu time spent up to now is 61.9 secs total energy = -1309.70803604 Ry Harris-Foulkes estimate = -1309.70815539 Ry estimated scf accuracy < 0.00029972 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.4 total cpu time spent up to now is 67.7 secs total energy = -1309.70808920 Ry Harris-Foulkes estimate = -1309.70809350 Ry estimated scf accuracy < 0.00001778 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -1309.70809229 Ry Harris-Foulkes estimate = -1309.70809237 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 81.0 secs total energy = -1309.70809238 Ry Harris-Foulkes estimate = -1309.70809242 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 86.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6733 PWs) bands (ev): -28.3684 -28.3684 -28.3683 -28.3683 -9.3707 -9.3707 -9.3694 -9.3694 -8.2790 -8.2790 -8.1712 -8.1712 -8.0580 -8.0580 -8.0524 -8.0524 -7.9930 -7.9930 -7.9786 -7.9786 -7.8886 -7.8886 -7.8709 -7.8709 -7.2825 -7.2825 -7.2748 -7.2748 -7.2695 -7.2695 -7.2495 -7.2495 -7.2106 -7.2106 -7.1956 -7.1956 -7.0475 -7.0475 -6.9003 -6.9003 -6.8984 -6.8984 -6.8115 -6.8115 -6.2778 -6.2778 -6.2699 -6.2699 -6.2541 -6.2541 -6.2469 -6.2469 -6.2424 -6.2424 -6.2272 -6.2272 2.0476 2.0476 3.7955 3.7955 5.7867 5.7867 8.2120 8.2120 8.8731 8.8731 9.0760 9.0760 9.1908 9.1908 9.3100 9.3100 9.6042 9.6042 9.8872 9.8872 9.9982 9.9982 10.0205 10.0205 10.1025 10.1025 10.3667 10.3667 10.4325 10.4325 10.4560 10.4560 10.5277 10.5277 10.5829 10.5829 10.7522 10.7522 10.9064 10.9064 10.9331 10.9331 11.0754 11.0754 11.2268 11.2268 11.4039 11.4039 11.5992 11.5992 12.2742 12.2742 12.3683 12.3683 12.6628 12.6628 12.8491 12.8491 13.4420 13.4420 14.2076 14.2076 14.2381 14.2381 14.6649 14.6649 15.8672 15.8672 15.9458 15.9458 15.9482 15.9482 16.4900 16.4900 16.7886 16.7886 17.0305 17.0305 17.2555 17.2555 17.2679 17.2679 17.5224 17.5224 18.1703 18.1703 18.2718 18.3260 18.3264 18.3392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1268 ( 6760 PWs) bands (ev): -28.3684 -28.3684 -28.3683 -28.3683 -9.3704 -9.3704 -9.3698 -9.3698 -8.2790 -8.2790 -8.1711 -8.1711 -8.0580 -8.0580 -8.0526 -8.0526 -7.9958 -7.9958 -7.9756 -7.9756 -7.8893 -7.8893 -7.8703 -7.8703 -7.2824 -7.2824 -7.2749 -7.2749 -7.2693 -7.2693 -7.2498 -7.2498 -7.2106 -7.2106 -7.1956 -7.1956 -7.0474 -7.0474 -6.9003 -6.9003 -6.8984 -6.8984 -6.8115 -6.8115 -6.2777 -6.2777 -6.2699 -6.2699 -6.2541 -6.2541 -6.2468 -6.2468 -6.2424 -6.2424 -6.2272 -6.2272 2.0606 2.0606 3.7286 3.7286 5.9681 5.9681 7.8892 7.8892 8.8749 8.8749 9.1887 9.1887 9.2856 9.2856 9.3088 9.3088 9.5174 9.5174 9.8809 9.8809 10.0118 10.0118 10.0406 10.0406 10.1023 10.1023 10.3416 10.3416 10.4210 10.4210 10.4609 10.4609 10.5267 10.5267 10.5757 10.5757 10.6904 10.6904 10.8962 10.8962 10.9166 10.9166 10.9383 10.9383 11.2272 11.2272 11.5957 11.5957 12.1883 12.1883 12.2665 12.2665 12.3615 12.3615 12.6574 12.6574 12.8411 12.8411 13.4320 13.4320 13.5419 13.5419 14.2669 14.2669 14.6893 14.6893 15.7127 15.7127 16.0437 16.0437 16.1501 16.1501 16.3731 16.3731 16.5741 16.5741 16.6343 16.6343 17.2553 17.2553 17.2686 17.2686 17.4596 17.4596 18.2971 18.2971 18.4494 18.4494 18.5052 18.5052 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6771 PWs) bands (ev): -28.3669 -28.3669 -28.3668 -28.3668 -9.3792 -9.3792 -9.3764 -9.3764 -8.2391 -8.2391 -8.1529 -8.1529 -8.0641 -8.0641 -8.0543 -8.0543 -7.9829 -7.9829 -7.9694 -7.9694 -7.9149 -7.9149 -7.8898 -7.8898 -7.2827 -7.2827 -7.2761 -7.2761 -7.2590 -7.2590 -7.2543 -7.2543 -7.1961 -7.1961 -7.1808 -7.1808 -7.0378 -7.0378 -6.9291 -6.9291 -6.9158 -6.9158 -6.8804 -6.8804 -6.2787 -6.2787 -6.2677 -6.2677 -6.2501 -6.2501 -6.2488 -6.2488 -6.2417 -6.2417 -6.2243 -6.2243 2.4120 2.4120 4.1345 4.1345 6.0010 6.0010 7.3946 7.3946 8.3907 8.3907 9.3300 9.3300 9.4191 9.4191 9.5972 9.5972 9.8644 9.8644 9.8806 9.8806 9.9354 9.9354 10.0057 10.0057 10.2263 10.2263 10.3258 10.3258 10.4271 10.4271 10.4495 10.4495 10.5245 10.5245 10.5539 10.5539 10.6058 10.6058 10.7403 10.7403 10.7898 10.7898 10.9929 10.9929 11.1250 11.1250 11.2483 11.2483 11.4456 11.4456 11.4894 11.4894 11.7742 11.7742 12.5644 12.5644 13.3371 13.3371 13.4308 13.4308 14.2556 14.2556 14.6299 14.6299 14.6461 14.6461 15.3282 15.3282 15.4584 15.4584 16.1666 16.1666 16.2860 16.2860 16.7881 16.7881 16.9546 16.9546 17.1256 17.1256 17.2406 17.2406 17.9320 17.9320 18.0833 18.0833 18.3948 18.3948 18.4343 18.4343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0016 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1268 ( 6765 PWs) bands (ev): -28.3669 -28.3669 -28.3668 -28.3668 -9.3792 -9.3792 -9.3765 -9.3765 -8.2391 -8.2391 -8.1528 -8.1528 -8.0642 -8.0642 -8.0541 -8.0541 -7.9851 -7.9851 -7.9672 -7.9672 -7.9156 -7.9156 -7.8892 -7.8892 -7.2827 -7.2827 -7.2759 -7.2759 -7.2594 -7.2594 -7.2543 -7.2543 -7.1961 -7.1961 -7.1807 -7.1807 -7.0378 -7.0378 -6.9292 -6.9292 -6.9158 -6.9158 -6.8804 -6.8804 -6.2787 -6.2787 -6.2677 -6.2677 -6.2501 -6.2501 -6.2488 -6.2488 -6.2417 -6.2417 -6.2243 -6.2243 2.4225 2.4225 4.0801 4.0801 6.1274 6.1274 7.3716 7.3716 8.2630 8.2630 9.4023 9.4023 9.4172 9.4172 9.5457 9.5457 9.7799 9.7799 9.9137 9.9137 10.0066 10.0066 10.0328 10.0328 10.2265 10.2265 10.2753 10.2753 10.3624 10.3624 10.4481 10.4481 10.5008 10.5008 10.5542 10.5542 10.6110 10.6110 10.7394 10.7394 10.8048 10.8048 10.9597 10.9597 11.1284 11.1284 11.2490 11.2490 11.3656 11.3656 11.5067 11.5067 12.3481 12.3481 12.5630 12.5630 13.3098 13.3098 13.5533 13.5533 13.7369 13.7369 14.2437 14.2437 14.7154 14.7154 15.5255 15.5255 15.5921 15.5921 15.9714 15.9714 16.2757 16.2757 16.7035 16.7035 16.9738 16.9738 17.1243 17.1243 17.6038 17.6038 17.8241 17.8241 17.9344 17.9344 18.5060 18.5060 18.6159 18.6159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6763 PWs) bands (ev): -28.3644 -28.3644 -28.3644 -28.3644 -9.3919 -9.3919 -9.3902 -9.3902 -8.1601 -8.1601 -8.1290 -8.1290 -8.0718 -8.0718 -8.0661 -8.0661 -7.9720 -7.9720 -7.9626 -7.9626 -7.9336 -7.9336 -7.9224 -7.9224 -7.2837 -7.2837 -7.2758 -7.2758 -7.2609 -7.2609 -7.2458 -7.2458 -7.1626 -7.1626 -7.1197 -7.1197 -7.0259 -7.0259 -7.0061 -7.0061 -6.9981 -6.9981 -6.9576 -6.9576 -6.2774 -6.2774 -6.2705 -6.2705 -6.2519 -6.2519 -6.2491 -6.2491 -6.2291 -6.2291 -6.2216 -6.2216 3.4955 3.4955 5.0583 5.0583 5.2342 5.2342 6.0411 6.0411 8.7383 8.7383 9.3716 9.3716 9.6176 9.6176 9.7542 9.7542 9.8701 9.8701 9.8943 9.8943 10.0198 10.0198 10.0838 10.0838 10.1870 10.1870 10.3479 10.3479 10.3921 10.3921 10.4252 10.4252 10.4816 10.4816 10.5596 10.5596 10.5864 10.5864 10.6223 10.6223 10.6692 10.6692 10.7976 10.7976 10.8330 10.8330 10.9225 10.9225 10.9508 10.9508 11.2481 11.2481 11.9535 11.9535 12.6089 12.6089 13.0487 13.0487 13.2897 13.2897 13.9013 13.9013 14.2090 14.2090 14.3962 14.3962 15.1021 15.1021 15.9249 15.9249 15.9937 15.9937 16.2592 16.2592 16.5985 16.5985 17.0153 17.0153 17.0671 17.0671 17.2109 17.2109 17.4873 17.4873 17.6938 17.6938 18.1942 18.1942 18.5712 18.5712 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1268 ( 6766 PWs) bands (ev): -28.3644 -28.3644 -28.3644 -28.3644 -9.3919 -9.3919 -9.3902 -9.3902 -8.1601 -8.1601 -8.1290 -8.1290 -8.0719 -8.0719 -8.0658 -8.0658 -7.9728 -7.9728 -7.9623 -7.9623 -7.9339 -7.9339 -7.9217 -7.9217 -7.2837 -7.2837 -7.2758 -7.2758 -7.2609 -7.2609 -7.2458 -7.2458 -7.1626 -7.1626 -7.1196 -7.1196 -7.0258 -7.0258 -7.0061 -7.0061 -6.9981 -6.9981 -6.9576 -6.9576 -6.2774 -6.2774 -6.2705 -6.2705 -6.2519 -6.2519 -6.2491 -6.2491 -6.2291 -6.2291 -6.2216 -6.2216 3.5013 3.5013 5.0270 5.0270 5.2442 5.2442 6.0418 6.0418 8.9560 8.9560 9.3556 9.3556 9.4587 9.4587 9.7454 9.7454 9.8578 9.8578 9.8868 9.8868 10.0730 10.0730 10.1012 10.1012 10.1751 10.1751 10.3314 10.3314 10.3693 10.3693 10.4355 10.4355 10.4872 10.4872 10.5524 10.5524 10.5768 10.5768 10.6144 10.6144 10.6616 10.6616 10.8138 10.8138 10.8678 10.8678 10.9241 10.9241 10.9676 10.9676 11.2572 11.2572 11.6304 11.6304 12.2758 12.2758 13.3038 13.3038 13.5957 13.5957 13.8793 13.8793 14.6344 14.6344 14.8465 14.8465 14.9913 14.9913 15.3899 15.3899 15.9575 15.9575 16.2776 16.2776 16.3128 16.3128 16.9526 16.9526 17.0809 17.0809 17.3060 17.3060 17.5044 17.5044 17.6180 17.6180 18.1012 18.1012 18.3358 18.3358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 6762 PWs) bands (ev): -28.3654 -28.3654 -28.3653 -28.3653 -9.3857 -9.3857 -9.3847 -9.3847 -8.2191 -8.2191 -8.1422 -8.1422 -8.0709 -8.0709 -8.0596 -8.0596 -7.9795 -7.9795 -7.9629 -7.9629 -7.9360 -7.9360 -7.9066 -7.9066 -7.2768 -7.2768 -7.2710 -7.2710 -7.2669 -7.2669 -7.2488 -7.2488 -7.1897 -7.1897 -7.1659 -7.1659 -7.0284 -7.0284 -6.9783 -6.9783 -6.9396 -6.9396 -6.8751 -6.8751 -6.2772 -6.2772 -6.2679 -6.2679 -6.2489 -6.2489 -6.2452 -6.2452 -6.2375 -6.2375 -6.2265 -6.2265 2.7788 2.7788 4.4607 4.4607 6.1641 6.1641 7.2854 7.2854 8.4859 8.4859 8.7551 8.7551 9.4350 9.4350 9.7549 9.7549 9.8694 9.8694 9.9297 9.9297 9.9955 9.9955 10.1677 10.1677 10.2141 10.2141 10.2670 10.2670 10.2932 10.2932 10.3896 10.3896 10.4826 10.4826 10.4908 10.4908 10.5522 10.5522 10.6420 10.6420 10.8245 10.8245 10.8995 10.8995 10.9962 10.9962 11.1049 11.1049 11.4637 11.4637 11.4955 11.4955 11.5962 11.5962 12.2324 12.2324 12.3840 12.3840 13.3394 13.3394 13.8437 13.8437 14.1328 14.1328 14.5443 14.5443 15.5741 15.5741 15.6253 15.6253 15.7645 15.7645 15.8485 15.8485 16.6520 16.6520 16.8404 16.8404 17.2832 17.2832 17.5390 17.5390 18.1616 18.1616 18.4516 18.4516 18.6655 18.6655 18.7794 18.7794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7357 0.7357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1268 ( 6763 PWs) bands (ev): -28.3654 -28.3654 -28.3653 -28.3653 -9.3856 -9.3856 -9.3847 -9.3847 -8.2190 -8.2190 -8.1421 -8.1421 -8.0712 -8.0712 -8.0594 -8.0594 -7.9809 -7.9809 -7.9611 -7.9611 -7.9364 -7.9364 -7.9066 -7.9066 -7.2768 -7.2768 -7.2710 -7.2710 -7.2670 -7.2670 -7.2489 -7.2489 -7.1898 -7.1898 -7.1658 -7.1658 -7.0284 -7.0284 -6.9783 -6.9783 -6.9396 -6.9396 -6.8751 -6.8751 -6.2772 -6.2772 -6.2679 -6.2679 -6.2489 -6.2489 -6.2452 -6.2452 -6.2375 -6.2375 -6.2265 -6.2265 2.7876 2.7876 4.4151 4.4151 6.2565 6.2565 7.2855 7.2855 8.3491 8.3491 8.7732 8.7732 9.5014 9.5014 9.6883 9.6883 9.9242 9.9242 9.9482 9.9482 10.0095 10.0095 10.1108 10.1108 10.2243 10.2243 10.2441 10.2441 10.2895 10.2895 10.3753 10.3753 10.4593 10.4593 10.5015 10.5015 10.5601 10.5601 10.6348 10.6348 10.8155 10.8155 10.8976 10.8976 11.0049 11.0049 11.1100 11.1100 11.4508 11.4508 11.4789 11.4789 11.8772 11.8772 12.2418 12.2418 12.4071 12.4071 13.5005 13.5005 13.5851 13.5851 13.8928 13.8928 14.2585 14.2585 14.9255 14.9255 16.1438 16.1438 16.3399 16.3399 16.5987 16.5987 16.6464 16.6464 16.8394 16.8394 16.9722 16.9722 17.4299 17.4299 17.8359 17.8359 18.3126 18.3126 18.6325 18.6325 18.6868 18.6868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6739 PWs) bands (ev): -28.3629 -28.3629 -28.3629 -28.3629 -9.3990 -9.3990 -9.3963 -9.3963 -8.1698 -8.1698 -8.1349 -8.1349 -8.0833 -8.0833 -8.0765 -8.0765 -7.9849 -7.9849 -7.9686 -7.9686 -7.9521 -7.9521 -7.9184 -7.9184 -7.2802 -7.2802 -7.2756 -7.2756 -7.2526 -7.2526 -7.2418 -7.2418 -7.1723 -7.1723 -7.1471 -7.1471 -7.0389 -7.0389 -7.0195 -7.0195 -6.9516 -6.9516 -6.9080 -6.9080 -6.2748 -6.2748 -6.2713 -6.2713 -6.2467 -6.2467 -6.2415 -6.2415 -6.2290 -6.2290 -6.2260 -6.2260 3.8659 3.8659 5.3335 5.3335 5.5752 5.5752 6.2000 6.2000 8.9336 8.9336 9.0000 9.0000 9.2019 9.2019 9.6494 9.6494 9.6844 9.6844 10.0250 10.0250 10.1228 10.1228 10.1641 10.1641 10.2528 10.2528 10.3137 10.3137 10.3723 10.3723 10.4363 10.4363 10.4561 10.4561 10.5499 10.5499 10.5872 10.5872 10.6350 10.6350 10.6985 10.6985 10.7454 10.7454 10.8942 10.8942 10.9738 10.9738 11.0879 11.0879 11.2249 11.2249 11.6186 11.6186 12.1758 12.1758 12.3730 12.3730 12.9110 12.9110 12.9421 12.9421 12.9576 12.9576 13.6235 13.6235 14.0979 14.0979 16.0024 16.0024 16.2620 16.2620 16.4606 16.4606 16.5035 16.5035 17.1069 17.1069 17.3718 17.3718 17.9880 17.9880 18.0844 18.0844 18.2017 18.2017 18.7650 18.7650 19.0597 19.0597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1268 ( 6741 PWs) bands (ev): -28.3629 -28.3629 -28.3629 -28.3629 -9.3990 -9.3990 -9.3963 -9.3963 -8.1698 -8.1698 -8.1349 -8.1349 -8.0836 -8.0836 -8.0764 -8.0764 -7.9842 -7.9842 -7.9681 -7.9681 -7.9523 -7.9523 -7.9192 -7.9192 -7.2802 -7.2802 -7.2757 -7.2757 -7.2526 -7.2526 -7.2418 -7.2418 -7.1723 -7.1723 -7.1471 -7.1471 -7.0389 -7.0389 -7.0195 -7.0195 -6.9516 -6.9516 -6.9080 -6.9080 -6.2748 -6.2748 -6.2713 -6.2713 -6.2467 -6.2467 -6.2415 -6.2415 -6.2290 -6.2290 -6.2260 -6.2260 3.8714 3.8714 5.3006 5.3006 5.5946 5.5946 6.1999 6.1999 8.8616 8.8616 9.0966 9.0966 9.2949 9.2949 9.5418 9.5418 9.7109 9.7109 10.0304 10.0304 10.1001 10.1001 10.1780 10.1780 10.2703 10.2703 10.3355 10.3355 10.3888 10.3888 10.4435 10.4435 10.4685 10.4685 10.5440 10.5440 10.5711 10.5711 10.6329 10.6329 10.7087 10.7087 10.7618 10.7618 10.8863 10.8863 10.9818 10.9818 11.0394 11.0394 11.2661 11.2661 11.5726 11.5726 11.9676 11.9676 12.1928 12.1928 12.8499 12.8499 13.1253 13.1253 13.2177 13.2177 13.6764 13.6764 14.0931 14.0931 15.5637 15.5637 16.1807 16.1807 16.6729 16.6729 16.7678 16.7678 17.3239 17.3239 17.5963 17.5963 17.7354 17.7354 18.1137 18.1137 18.2559 18.2559 18.4540 18.4540 19.0303 19.0303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6728 PWs) bands (ev): -28.3606 -28.3606 -28.3606 -28.3606 -9.4102 -9.4102 -9.4078 -9.4078 -8.1750 -8.1750 -8.1559 -8.1559 -8.1006 -8.1006 -8.0975 -8.0975 -8.0012 -8.0012 -7.9960 -7.9960 -7.9482 -7.9482 -7.9299 -7.9299 -7.2714 -7.2714 -7.2638 -7.2638 -7.2443 -7.2443 -7.2435 -7.2435 -7.1862 -7.1862 -7.1818 -7.1818 -7.0296 -7.0296 -7.0205 -7.0205 -6.8932 -6.8932 -6.8723 -6.8723 -6.2708 -6.2708 -6.2701 -6.2701 -6.2409 -6.2409 -6.2345 -6.2345 -6.2286 -6.2286 -6.2268 -6.2268 4.9346 4.9346 5.9970 5.9970 6.1929 6.1929 6.3271 6.3271 7.5938 7.5938 8.5550 8.5550 8.8197 8.8197 8.8544 8.8544 10.1396 10.1396 10.2616 10.2616 10.2836 10.2836 10.2966 10.2966 10.3848 10.3848 10.4249 10.4249 10.4614 10.4614 10.4773 10.4773 10.4863 10.4863 10.5691 10.5691 10.6228 10.6228 10.6940 10.6940 10.6988 10.6988 10.9002 10.9002 10.9443 10.9443 11.0027 11.0027 11.0667 11.0667 11.1264 11.1264 11.1410 11.1410 11.4898 11.4898 12.0229 12.0229 12.0490 12.0490 12.1189 12.1189 12.4845 12.4845 12.5803 12.5803 12.7389 12.7389 16.3446 16.3446 16.3952 16.3952 16.5670 16.5670 16.8772 16.8772 17.2494 17.2494 17.4897 17.4897 18.0553 18.0553 18.2567 18.2567 18.6740 18.6740 18.8185 18.8185 19.2228 19.2228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1268 ( 6710 PWs) bands (ev): -28.3606 -28.3606 -28.3606 -28.3606 -9.4101 -9.4101 -9.4078 -9.4078 -8.1750 -8.1750 -8.1559 -8.1559 -8.1011 -8.1011 -8.0977 -8.0977 -7.9996 -7.9996 -7.9946 -7.9946 -7.9492 -7.9492 -7.9312 -7.9312 -7.2715 -7.2715 -7.2640 -7.2640 -7.2441 -7.2441 -7.2432 -7.2432 -7.1862 -7.1862 -7.1819 -7.1819 -7.0296 -7.0296 -7.0205 -7.0205 -6.8932 -6.8932 -6.8723 -6.8723 -6.2708 -6.2708 -6.2701 -6.2701 -6.2409 -6.2409 -6.2345 -6.2345 -6.2286 -6.2286 -6.2268 -6.2268 4.9399 4.9399 5.9634 5.9634 6.1933 6.1933 6.3824 6.3824 7.5134 7.5134 8.5517 8.5517 8.8244 8.8244 8.8842 8.8842 10.1601 10.1601 10.2613 10.2613 10.2894 10.2894 10.3219 10.3219 10.3614 10.3614 10.4191 10.4191 10.4498 10.4498 10.5026 10.5026 10.5546 10.5546 10.5790 10.5790 10.6205 10.6205 10.6530 10.6530 10.7032 10.7032 10.8278 10.8278 10.9681 10.9681 10.9962 10.9962 11.0971 11.0971 11.1588 11.1588 11.3036 11.3036 11.4201 11.4201 11.9432 11.9432 12.0201 12.0201 12.1271 12.1271 12.4376 12.4376 12.5123 12.5123 12.8386 12.8386 15.8052 15.8052 16.0107 16.0107 16.6647 16.6647 16.8978 16.8978 17.8390 17.8390 17.8791 17.8791 18.0601 18.0601 18.4940 18.4940 18.6128 18.6128 18.9173 18.9173 19.0695 19.0695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.5583 ev ! total energy = -1309.70809240 Ry Harris-Foulkes estimate = -1309.70809240 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.64282899 Ry hartree contribution = 316.83878073 Ry xc contribution = -407.85098174 Ry ewald contribution = -838.05299073 Ry smearing contrib. (-TS) = -0.00007166 Ry convergence has been achieved in 11 iterations Writing output data file YxCuSnx2.save init_run : 3.55s CPU 3.64s WALL ( 1 calls) electrons : 78.08s CPU 79.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.98s CPU 67.81s WALL ( 12 calls) sum_band : 9.20s CPU 9.29s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.04s WALL ( 12 calls) newd : 1.91s CPU 1.97s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 300 calls) cegterg : 64.12s CPU 64.74s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.77s WALL ( 144 calls) addusdens : 1.17s CPU 1.17s WALL ( 12 calls) Called by *egterg: h_psi : 31.57s CPU 31.97s WALL ( 638 calls) s_psi : 5.85s CPU 5.76s WALL ( 638 calls) g_psi : 0.05s CPU 0.08s WALL ( 482 calls) cdiaghg : 19.77s CPU 19.99s WALL ( 614 calls) cegterg:over : 2.99s CPU 3.01s WALL ( 482 calls) cegterg:upda : 2.36s CPU 2.35s WALL ( 482 calls) cegterg:last : 0.92s CPU 0.94s WALL ( 144 calls) cdiaghg:chol : 1.24s CPU 1.27s WALL ( 614 calls) cdiaghg:inve : 0.92s CPU 0.97s WALL ( 614 calls) cdiaghg:para : 1.80s CPU 1.74s WALL ( 1228 calls) Called by h_psi: h_psi:vloc : 22.24s CPU 22.56s WALL ( 638 calls) h_psi:vnl : 9.20s CPU 9.27s WALL ( 638 calls) add_vuspsi : 5.00s CPU 5.09s WALL ( 638 calls) General routines calbec : 5.81s CPU 5.78s WALL ( 782 calls) fft : 0.09s CPU 0.10s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 25.00s CPU 25.34s WALL ( 260696 calls) interpolate : 0.05s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 9.43s CPU 9.34s WALL ( 261158 calls) PWSCF : 1m26.31s CPU 1m29.04s WALL This run was terminated on: 17:41: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=