Program PWSCF v.5.1.1 starts on 18Oct2015 at 11:57:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 20 6 3298 704 110 Max 57 21 7 3311 731 118 Sum 2725 979 295 158703 34343 5459 bravais-lattice index = 14 lattice parameter (alat) = 8.3095 a.u. unit-cell volume = 679.9002 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.309503 celldm(2)= 1.000000 celldm(3)= 1.368325 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.368325 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.730820 ) PseudoPot. # 1 for Sn read from file: /home/autes/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: /home/autes/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 Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 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 1177 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) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6841626 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1827051), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3654102), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1827051), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3654102), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1827051), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3654102), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1827051), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3654102), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1827051), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3654102), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1827051), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3654102), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1827051), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3654102), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 158703 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 34343 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 188, 88) NL pseudopotentials 0.29 Mb ( 94, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3300) G-vector shells 0.01 Mb ( 1588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 188, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.55 Mb ( 204, 2, 88) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.99439, renormalised to 74.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 67.1 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 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 = 5.37E-04, avg # of iterations = 1.7 total cpu time spent up to now is 92.2 secs total energy = -810.76387821 Ry Harris-Foulkes estimate = -810.95179936 Ry estimated scf accuracy < 0.42276089 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 3.3 total cpu time spent up to now is 107.2 secs total energy = -810.83267039 Ry Harris-Foulkes estimate = -810.95472611 Ry estimated scf accuracy < 0.48805045 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 2.7 total cpu time spent up to now is 119.5 secs total energy = -810.86999124 Ry Harris-Foulkes estimate = -810.87975218 Ry estimated scf accuracy < 0.02254913 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 3.9 total cpu time spent up to now is 136.5 secs total energy = -810.87363978 Ry Harris-Foulkes estimate = -810.87658725 Ry estimated scf accuracy < 0.01256644 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 2.1 total cpu time spent up to now is 147.8 secs total energy = -810.87499243 Ry Harris-Foulkes estimate = -810.87508914 Ry estimated scf accuracy < 0.00067416 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 4.0 total cpu time spent up to now is 163.6 secs total energy = -810.87500172 Ry Harris-Foulkes estimate = -810.87519391 Ry estimated scf accuracy < 0.00066627 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 175.7 secs total energy = -810.87507278 Ry Harris-Foulkes estimate = -810.87511681 Ry estimated scf accuracy < 0.00012862 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 188.4 secs total energy = -810.87510089 Ry Harris-Foulkes estimate = -810.87511185 Ry estimated scf accuracy < 0.00004534 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 199.7 secs total energy = -810.87510489 Ry Harris-Foulkes estimate = -810.87510532 Ry estimated scf accuracy < 0.00000140 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.1 total cpu time spent up to now is 215.4 secs total energy = -810.87510527 Ry Harris-Foulkes estimate = -810.87510542 Ry estimated scf accuracy < 0.00000040 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 230.2 secs total energy = -810.87510538 Ry Harris-Foulkes estimate = -810.87510538 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.1 total cpu time spent up to now is 244.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4311 PWs) bands (ev): -43.1602 -43.1602 -43.1334 -43.1334 -19.8985 -19.8985 -19.8721 -19.8721 -19.3076 -19.3076 -19.2773 -19.2773 -19.2048 -19.2048 -19.0007 -19.0007 -7.8304 -7.8304 -7.8195 -7.8195 -7.8098 -7.8098 -7.8061 -7.8061 -6.8034 -6.8034 -6.8008 -6.8008 -6.7923 -6.7923 -6.7848 -6.7848 -6.7820 -6.7820 -6.7647 -6.7647 3.2961 3.2961 6.2453 6.2453 8.7850 8.7850 9.6137 9.6137 9.6707 9.6707 9.9547 9.9547 10.0759 10.0759 10.3160 10.3160 10.4589 10.4589 10.6103 10.6103 10.6923 10.6923 10.8439 10.8439 11.2949 11.2949 12.0435 12.0435 12.0860 12.0860 13.2760 13.2760 13.7039 13.7039 13.7303 13.7303 14.6057 14.6057 14.6146 14.6146 15.1882 15.1882 15.6144 15.6144 15.6806 15.6806 15.9048 15.9048 16.2716 16.2716 16.9173 16.9173 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 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 0.1827 ( 4328 PWs) bands (ev): -43.1563 -43.1563 -43.1374 -43.1374 -19.8927 -19.8927 -19.8741 -19.8741 -19.3030 -19.3030 -19.2819 -19.2819 -19.1779 -19.1779 -19.0330 -19.0330 -7.8271 -7.8271 -7.8176 -7.8176 -7.8126 -7.8126 -7.8081 -7.8081 -6.8000 -6.8000 -6.7977 -6.7977 -6.7949 -6.7949 -6.7827 -6.7827 -6.7814 -6.7814 -6.7704 -6.7704 3.5606 3.5606 5.4525 5.4525 9.4144 9.4144 9.6533 9.6533 9.7159 9.7159 9.8879 9.8879 9.9794 9.9794 10.3306 10.3306 10.5109 10.5109 10.5483 10.5483 10.6538 10.6538 10.7595 10.7595 11.8655 11.8655 12.3231 12.3231 12.3838 12.3838 13.4603 13.4603 13.8661 13.8661 13.8873 13.8873 13.9510 13.9510 14.0207 14.0207 15.0690 15.0690 15.0873 15.0873 15.2362 15.2362 15.8239 15.8239 16.7293 16.7293 16.8770 16.8770 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 0.9960 0.9960 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 0.0000-0.3654 ( 4346 PWs) bands (ev): -43.1469 -43.1469 -43.1469 -43.1469 -19.8815 -19.8815 -19.8815 -19.8815 -19.2925 -19.2925 -19.2925 -19.2925 -19.1081 -19.1081 -19.1081 -19.1081 -7.8196 -7.8196 -7.8196 -7.8196 -7.8129 -7.8129 -7.8129 -7.8129 -6.7981 -6.7981 -6.7981 -6.7981 -6.7841 -6.7841 -6.7841 -6.7841 -6.7811 -6.7811 -6.7811 -6.7811 4.3253 4.3253 4.3253 4.3253 9.7588 9.7588 9.7588 9.7588 9.8220 9.8220 9.8220 9.8220 10.0599 10.0599 10.0599 10.0599 10.5695 10.5695 10.5695 10.5695 10.6229 10.6229 10.6229 10.6229 13.0223 13.0223 13.0223 13.0223 13.1076 13.1076 13.1076 13.1076 13.2220 13.2220 13.2220 13.2220 14.3489 14.3489 14.3489 14.3489 14.3535 14.3535 14.3535 14.3535 15.0901 15.0901 15.0901 15.0901 17.1299 17.1299 17.1299 17.1299 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 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 0.1925-0.0000 ( 4301 PWs) bands (ev): -43.1602 -43.1602 -43.1334 -43.1334 -19.8990 -19.8990 -19.8731 -19.8730 -19.3088 -19.3088 -19.2782 -19.2782 -19.2048 -19.2048 -19.0009 -19.0009 -7.8280 -7.8278 -7.8179 -7.8178 -7.8112 -7.8105 -7.8073 -7.8073 -6.8014 -6.8009 -6.7992 -6.7977 -6.7963 -6.7889 -6.7857 -6.7832 -6.7810 -6.7790 -6.7679 -6.7677 3.5867 3.5868 6.3016 6.3027 8.9985 9.0219 9.5495 9.5645 9.7595 9.7716 9.8362 9.8404 10.0915 10.1020 10.3222 10.3236 10.4553 10.4670 10.6529 10.6636 10.7126 10.7284 10.8840 10.8894 11.1539 11.1960 11.4411 11.4712 12.0009 12.0029 13.0398 13.0594 13.1459 13.1481 13.2191 13.2192 13.9998 14.0105 14.6851 14.6868 15.2942 15.2991 15.5608 15.5760 15.6585 15.6791 15.6975 15.7167 15.9745 15.9757 16.4674 16.4691 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 0.9991 0.9981 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 0.1925 0.1827 ( 4319 PWs) bands (ev): -43.1563 -43.1563 -43.1373 -43.1373 -19.8932 -19.8932 -19.8751 -19.8751 -19.3043 -19.3043 -19.2827 -19.2827 -19.1778 -19.1777 -19.0333 -19.0332 -7.8259 -7.8257 -7.8164 -7.8161 -7.8139 -7.8137 -7.8078 -7.8077 -6.8009 -6.8004 -6.7973 -6.7947 -6.7935 -6.7926 -6.7831 -6.7822 -6.7805 -6.7792 -6.7718 -6.7715 3.8438 3.8439 5.6304 5.6307 9.1582 9.1652 9.7463 9.7469 9.7871 9.7912 9.8784 9.8818 10.0140 10.0213 10.2857 10.2948 10.4930 10.5082 10.6326 10.6423 10.6746 10.6814 10.8024 10.8054 11.5303 11.5436 11.9757 11.9794 12.2495 12.2503 12.6949 12.7056 13.1141 13.1165 13.4255 13.4262 13.9611 13.9675 14.4227 14.4242 14.7828 14.7846 14.9738 14.9748 15.9269 15.9289 16.0728 16.0829 16.3243 16.3308 16.4618 16.4657 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 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 0.0000 0.0000 k = 0.0000 0.1925-0.3654 ( 4332 PWs) bands (ev): -43.1468 -43.1468 -43.1468 -43.1468 -19.8822 -19.8822 -19.8822 -19.8822 -19.2936 -19.2936 -19.2936 -19.2936 -19.1081 -19.1081 -19.1081 -19.1081 -7.8207 -7.8207 -7.8203 -7.8203 -7.8111 -7.8111 -7.8111 -7.8111 -6.7990 -6.7990 -6.7977 -6.7977 -6.7853 -6.7853 -6.7846 -6.7846 -6.7783 -6.7783 -6.7782 -6.7782 4.5805 4.5805 4.5806 4.5806 9.4985 9.4985 9.5002 9.5002 9.8802 9.8802 9.8877 9.8877 10.1139 10.1139 10.1169 10.1169 10.5802 10.5802 10.5940 10.5940 10.6845 10.6845 10.6903 10.6903 12.0375 12.0375 12.0477 12.0477 12.7781 12.7781 12.7800 12.7800 13.3622 13.3622 13.3694 13.3694 14.1764 14.1764 14.1817 14.1817 14.4257 14.4257 14.4271 14.4271 15.7624 15.7624 15.7630 15.7630 16.6243 16.6243 16.6290 16.6290 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 0.0027 0.0027 0.0018 0.0018 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 0.3849-0.0000 ( 4312 PWs) bands (ev): -43.1600 -43.1600 -43.1333 -43.1333 -19.9002 -19.9002 -19.8748 -19.8747 -19.3110 -19.3110 -19.2803 -19.2803 -19.2049 -19.2049 -19.0013 -19.0013 -7.8230 -7.8229 -7.8155 -7.8143 -7.8135 -7.8133 -7.8099 -7.8097 -6.7998 -6.7993 -6.7965 -6.7959 -6.7911 -6.7877 -6.7844 -6.7834 -6.7805 -6.7764 -6.7709 -6.7702 4.3983 4.3985 6.2916 6.2930 8.7730 8.7935 9.5536 9.5865 9.7202 9.7494 10.0628 10.0885 10.2145 10.2490 10.2988 10.3180 10.4315 10.5136 10.6455 10.6653 10.7231 10.7339 10.7452 10.7806 11.1343 11.2261 11.2919 11.3598 11.7563 11.8071 11.8459 11.8573 12.2231 12.2253 12.9440 12.9584 13.1854 13.1890 14.5371 14.5392 14.7721 14.7753 14.8853 14.8870 15.3792 15.3799 15.7068 15.7072 15.9720 15.9761 16.0792 16.0855 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 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 0.3849 0.1827 ( 4308 PWs) bands (ev): -43.1561 -43.1561 -43.1372 -43.1372 -19.8944 -19.8944 -19.8767 -19.8767 -19.3065 -19.3065 -19.2848 -19.2848 -19.1777 -19.1777 -19.0335 -19.0335 -7.8228 -7.8226 -7.8175 -7.8168 -7.8120 -7.8119 -7.8087 -7.8086 -6.8012 -6.8009 -6.7954 -6.7930 -6.7886 -6.7886 -6.7833 -6.7827 -6.7802 -6.7788 -6.7710 -6.7707 4.6271 4.6272 5.9888 5.9894 8.5238 8.5310 9.2757 9.2776 10.0581 10.0583 10.0883 10.0994 10.1524 10.1720 10.2441 10.2559 10.4976 10.5448 10.6537 10.6588 10.6956 10.7137 10.7676 10.7973 10.9182 10.9585 11.3366 11.3608 11.9693 11.9710 12.2387 12.2450 12.3529 12.3543 13.2483 13.2540 13.5489 13.5491 14.4555 14.4618 14.6432 14.6452 14.7807 14.7807 15.3139 15.3169 15.7202 15.7210 15.9430 15.9431 16.5125 16.5157 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 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 0.3849-0.3654 ( 4294 PWs) bands (ev): -43.1467 -43.1467 -43.1467 -43.1467 -19.8836 -19.8836 -19.8836 -19.8836 -19.2956 -19.2956 -19.2956 -19.2956 -19.1081 -19.1081 -19.1081 -19.1081 -7.8208 -7.8208 -7.8204 -7.8204 -7.8092 -7.8092 -7.8091 -7.8091 -6.7990 -6.7990 -6.7976 -6.7976 -6.7856 -6.7856 -6.7843 -6.7843 -6.7750 -6.7750 -6.7747 -6.7747 5.2520 5.2520 5.2521 5.2521 8.7593 8.7593 8.7611 8.7611 10.0858 10.0858 10.0975 10.0975 10.1725 10.1725 10.1762 10.1762 10.5922 10.5922 10.6137 10.6137 10.7308 10.7308 10.7467 10.7467 11.0159 11.0159 11.0358 11.0358 12.1867 12.1867 12.1911 12.1911 13.4917 13.4917 13.5037 13.5037 13.9513 13.9513 13.9633 13.9633 14.5963 14.5963 14.5975 14.5975 15.3809 15.3809 15.3831 15.3831 16.5210 16.5210 16.5214 16.5214 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 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 = 0.0000-0.5774 0.0000 ( 4278 PWs) bands (ev): -43.1599 -43.1599 -43.1332 -43.1332 -19.9007 -19.9007 -19.8755 -19.8755 -19.3120 -19.3120 -19.2812 -19.2812 -19.2047 -19.2047 -19.0014 -19.0014 -7.8187 -7.8187 -7.8176 -7.8176 -7.8134 -7.8134 -7.8095 -7.8095 -6.7999 -6.7999 -6.7946 -6.7946 -6.7893 -6.7893 -6.7835 -6.7835 -6.7770 -6.7770 -6.7699 -6.7699 5.2550 5.2550 5.8680 5.8680 8.2197 8.2197 9.8206 9.8206 10.1273 10.1273 10.1403 10.1403 10.3060 10.3060 10.3267 10.3267 10.4655 10.4655 10.5412 10.5412 10.6533 10.6533 10.7460 10.7460 11.1118 11.1118 11.2523 11.2523 11.6923 11.6923 11.7577 11.7577 11.8653 11.8653 12.3392 12.3392 13.0041 13.0041 14.3304 14.3304 14.4747 14.4747 14.9478 14.9478 15.2089 15.2089 15.4070 15.4070 15.7128 15.7128 16.3533 16.3533 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 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 = 0.0000-0.5774 0.1827 ( 4282 PWs) bands (ev): -43.1560 -43.1560 -43.1371 -43.1371 -19.8949 -19.8949 -19.8774 -19.8774 -19.3075 -19.3075 -19.2857 -19.2857 -19.1776 -19.1776 -19.0336 -19.0336 -7.8200 -7.8200 -7.8186 -7.8186 -7.8112 -7.8112 -7.8088 -7.8088 -6.8013 -6.8013 -6.7928 -6.7928 -6.7867 -6.7867 -6.7835 -6.7835 -6.7803 -6.7803 -6.7689 -6.7689 5.4168 5.4168 5.9195 5.9195 8.0180 8.0180 9.0299 9.0299 10.0431 10.0431 10.2196 10.2196 10.3095 10.3095 10.3388 10.3388 10.4529 10.4529 10.5809 10.5809 10.6068 10.6068 10.7451 10.7451 10.9623 10.9623 11.0001 11.0001 11.7798 11.7798 11.8077 11.8077 12.7105 12.7105 13.1364 13.1364 13.2446 13.2446 14.4743 14.4743 14.5419 14.5419 14.8743 14.8743 14.9889 14.9889 15.2640 15.2640 15.8155 15.8155 16.6777 16.6777 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 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 = 0.0000-0.5774-0.3654 ( 4284 PWs) bands (ev): -43.1466 -43.1466 -43.1466 -43.1466 -19.8843 -19.8843 -19.8843 -19.8843 -19.2966 -19.2966 -19.2966 -19.2966 -19.1081 -19.1081 -19.1081 -19.1081 -7.8202 -7.8202 -7.8202 -7.8202 -7.8088 -7.8088 -7.8088 -7.8088 -6.7977 -6.7977 -6.7977 -6.7977 -6.7855 -6.7855 -6.7855 -6.7855 -6.7732 -6.7732 -6.7732 -6.7732 5.7764 5.7764 5.7764 5.7764 8.1400 8.1400 8.1400 8.1400 10.1214 10.1214 10.1214 10.1214 10.2995 10.2995 10.2995 10.2995 10.5072 10.5072 10.5072 10.5072 10.6882 10.6882 10.6882 10.6882 10.9184 10.9184 10.9184 10.9184 11.8556 11.8556 11.8556 11.8556 13.3863 13.3863 13.3863 13.3863 14.2014 14.2014 14.2014 14.2014 14.7035 14.7035 14.7035 14.7035 14.8745 14.8745 14.8745 14.8745 16.2890 16.2890 16.2890 16.2890 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 0.0004 0.0004 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 k = 0.1667 0.2887-0.0000 ( 4305 PWs) bands (ev): -43.1600 -43.1600 -43.1333 -43.1333 -19.8999 -19.8999 -19.8743 -19.8743 -19.3105 -19.3105 -19.2798 -19.2798 -19.2048 -19.2048 -19.0011 -19.0011 -7.8245 -7.8243 -7.8157 -7.8149 -7.8129 -7.8124 -7.8094 -7.8093 -6.8004 -6.7991 -6.7989 -6.7930 -6.7924 -6.7900 -6.7850 -6.7827 -6.7806 -6.7749 -6.7721 -6.7702 4.1399 4.1401 6.3415 6.3429 9.2226 9.3118 9.4137 9.4825 9.5350 9.5487 9.9229 9.9431 10.2062 10.2263 10.3040 10.3327 10.4516 10.4636 10.6839 10.7174 10.7203 10.7529 10.7709 10.7905 11.1022 11.1273 11.3030 11.3296 11.4841 11.4877 11.9748 12.0036 12.6745 12.6757 13.2325 13.2356 13.3966 13.4133 14.6938 14.6951 14.8152 14.8169 15.1091 15.1109 15.4450 15.4452 15.6839 15.6845 15.9981 16.0036 16.5091 16.5117 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 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 = 0.1667 0.2887 0.1827 ( 4310 PWs) bands (ev): -43.1561 -43.1561 -43.1372 -43.1372 -19.8941 -19.8941 -19.8763 -19.8763 -19.3060 -19.3060 -19.2842 -19.2842 -19.1777 -19.1777 -19.0335 -19.0334 -7.8237 -7.8234 -7.8170 -7.8163 -7.8126 -7.8125 -7.8084 -7.8084 -6.8006 -6.7996 -6.7984 -6.7928 -6.7898 -6.7894 -6.7833 -6.7827 -6.7795 -6.7761 -6.7739 -6.7718 4.3796 4.3797 5.9104 5.9110 8.8317 8.8395 9.4376 9.4407 9.9327 9.9435 10.0027 10.0040 10.1497 10.1566 10.2337 10.2562 10.4929 10.5152 10.6754 10.6819 10.7118 10.7149 10.8385 10.8758 10.9249 10.9770 11.5972 11.6089 11.7110 11.7165 12.1343 12.1356 12.6351 12.6379 13.4496 13.4572 13.6550 13.6655 14.5621 14.5650 14.6109 14.6136 14.8187 14.8212 15.4590 15.4618 15.9520 15.9522 16.1544 16.1553 16.1681 16.1724 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 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 = 0.1667 0.2887-0.3654 ( 4314 PWs) bands (ev): -43.1467 -43.1467 -43.1467 -43.1467 -19.8834 -19.8834 -19.8831 -19.8831 -19.2953 -19.2953 -19.2949 -19.2949 -19.1082 -19.1082 -19.1081 -19.1081 -7.8210 -7.8210 -7.8204 -7.8204 -7.8099 -7.8099 -7.8093 -7.8093 -6.7999 -6.7999 -6.7966 -6.7966 -6.7855 -6.7855 -6.7834 -6.7834 -6.7783 -6.7783 -6.7746 -6.7746 5.0482 5.0482 5.0491 5.0491 9.0496 9.0496 9.0721 9.0721 9.9972 9.9972 10.0315 10.0315 10.1348 10.1348 10.1677 10.1677 10.5819 10.5819 10.6112 10.6112 10.7451 10.7451 10.7589 10.7589 11.2102 11.2102 11.2290 11.2290 12.1155 12.1155 12.1536 12.1536 13.5106 13.5106 13.5241 13.5241 14.0931 14.0931 14.1157 14.1157 14.5001 14.5001 14.5058 14.5058 15.6480 15.6480 15.6783 15.6783 16.0922 16.0922 16.1070 16.1070 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 0.5482 0.5482 0.1867 0.1867 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 = 0.1667 0.4811-0.0000 ( 4300 PWs) bands (ev): -43.1599 -43.1599 -43.1332 -43.1332 -19.9008 -19.9008 -19.8755 -19.8755 -19.3120 -19.3120 -19.2813 -19.2813 -19.2048 -19.2048 -19.0015 -19.0015 -7.8205 -7.8204 -7.8168 -7.8158 -7.8125 -7.8122 -7.8107 -7.8101 -6.8007 -6.8000 -6.7986 -6.7920 -6.7882 -6.7868 -6.7851 -6.7820 -6.7788 -6.7753 -6.7715 -6.7704 5.0759 5.0761 6.1132 6.1139 8.6017 8.6079 9.5175 9.5315 9.8690 9.9098 10.0321 10.0644 10.2260 10.2465 10.3693 10.3882 10.4284 10.4703 10.5397 10.5660 10.6535 10.6650 10.7768 10.7855 10.8991 10.9023 11.2032 11.2223 11.2628 11.2857 11.6497 11.6834 12.1201 12.1556 12.5349 12.5641 13.5227 13.5315 14.4041 14.4069 14.5627 14.5660 15.0503 15.0513 15.3594 15.3614 15.5776 15.5790 15.6563 15.6588 16.2433 16.2472 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 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 = 0.1667 0.4811 0.1827 ( 4295 PWs) bands (ev): -43.1560 -43.1560 -43.1371 -43.1371 -19.8950 -19.8950 -19.8774 -19.8774 -19.3076 -19.3076 -19.2858 -19.2858 -19.1777 -19.1777 -19.0336 -19.0336 -7.8207 -7.8207 -7.8179 -7.8173 -7.8114 -7.8112 -7.8093 -7.8090 -6.8008 -6.8002 -6.7965 -6.7907 -6.7863 -6.7859 -6.7849 -6.7827 -6.7799 -6.7776 -6.7715 -6.7705 5.2642 5.2643 6.0654 6.0660 8.3659 8.3702 9.0449 9.0465 9.9147 9.9230 10.1149 10.1275 10.1938 10.2210 10.2988 10.3138 10.4234 10.4465 10.5678 10.5767 10.6434 10.6534 10.7451 10.7578 10.8957 10.9034 10.9830 10.9847 11.2217 11.2320 11.8766 11.8829 12.6686 12.6823 13.1226 13.1289 13.7036 13.7142 14.4188 14.4230 14.5198 14.5205 14.9944 14.9953 15.1742 15.1765 15.4150 15.4158 15.7369 15.7389 16.2679 16.2705 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 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 = 0.1667 0.4811-0.3654 ( 4304 PWs) bands (ev): -43.1466 -43.1466 -43.1466 -43.1466 -19.8846 -19.8846 -19.8841 -19.8841 -19.2971 -19.2971 -19.2964 -19.2964 -19.1082 -19.1082 -19.1081 -19.1081 -7.8208 -7.8208 -7.8188 -7.8188 -7.8103 -7.8103 -7.8082 -7.8082 -6.7995 -6.7995 -6.7942 -6.7942 -6.7860 -6.7860 -6.7835 -6.7835 -6.7775 -6.7775 -6.7728 -6.7728 5.7223 5.7223 5.7242 5.7242 8.4038 8.4038 8.4403 8.4403 10.0510 10.0510 10.0783 10.0783 10.1908 10.1908 10.2190 10.2190 10.4371 10.4371 10.5773 10.5773 10.6507 10.6507 10.7243 10.7243 10.8586 10.8586 10.9143 10.9143 11.4820 11.4820 11.5371 11.5371 13.5144 13.5144 13.5469 13.5469 14.0732 14.0732 14.0837 14.0837 14.8010 14.8010 14.8075 14.8075 15.0120 15.0120 15.0185 15.0185 15.9681 15.9681 15.9797 15.9797 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 0.8398 0.8398 0.7075 0.7075 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 = 0.3333 0.5774-0.0000 ( 4302 PWs) bands (ev): -43.1599 -43.1599 -43.1332 -43.1332 -19.9009 -19.9009 -19.8761 -19.8761 -19.3128 -19.3128 -19.2817 -19.2817 -19.2047 -19.2047 -19.0017 -19.0017 -7.8199 -7.8199 -7.8173 -7.8160 -7.8115 -7.8115 -7.8106 -7.8106 -6.8008 -6.8008 -6.8006 -6.7912 -6.7873 -6.7873 -6.7803 -6.7803 -6.7797 -6.7730 -6.7730 -6.7719 5.7676 5.7683 5.7696 5.7696 8.9108 8.9108 9.1983 9.2127 9.3225 9.3225 10.1509 10.1585 10.1999 10.1999 10.2386 10.2386 10.4334 10.4334 10.5761 10.5761 10.6360 10.6360 10.7147 10.7489 10.8169 10.8169 11.1639 11.1670 11.1755 11.1755 12.0641 12.0641 12.0926 12.0977 12.2395 12.2395 13.7620 13.7620 14.4052 14.4133 14.4577 14.4577 15.3010 15.3010 15.4664 15.4664 15.4809 15.4818 15.7677 15.7702 15.8046 15.8046 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 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 = 0.3333 0.5774 0.1827 ( 4296 PWs) bands (ev): -43.1560 -43.1560 -43.1371 -43.1371 -19.8953 -19.8953 -19.8779 -19.8779 -19.3082 -19.3082 -19.2863 -19.2863 -19.1778 -19.1778 -19.0336 -19.0336 -7.8203 -7.8203 -7.8169 -7.8161 -7.8122 -7.8122 -7.8089 -7.8089 -6.8000 -6.8000 -6.7973 -6.7882 -6.7869 -6.7869 -6.7823 -6.7814 -6.7814 -6.7744 -6.7731 -6.7731 5.8730 5.8735 5.8735 5.8736 8.7703 8.7768 8.8656 8.8656 9.1592 9.1592 10.1301 10.1301 10.1664 10.1755 10.2258 10.2258 10.4160 10.4160 10.5790 10.5790 10.6322 10.6322 10.7403 10.7669 10.8431 10.8431 10.9504 10.9550 11.0174 11.0174 11.7059 11.7059 12.8289 12.8330 12.8595 12.8595 14.0266 14.0266 14.3503 14.3564 14.3886 14.3886 15.2273 15.2273 15.3951 15.3951 15.3976 15.3976 15.6584 15.6607 15.6910 15.6910 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 0.9938 0.9938 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 = 0.3333 0.5774-0.3654 ( 4284 PWs) bands (ev): -43.1466 -43.1466 -43.1466 -43.1466 -19.8850 -19.8850 -19.8843 -19.8843 -19.2977 -19.2977 -19.2967 -19.2967 -19.1082 -19.1082 -19.1080 -19.1080 -7.8205 -7.8205 -7.8163 -7.8163 -7.8123 -7.8123 -7.8078 -7.8078 -6.7988 -6.7988 -6.7897 -6.7897 -6.7872 -6.7872 -6.7822 -6.7822 -6.7807 -6.7807 -6.7729 -6.7729 5.9964 5.9964 5.9985 5.9985 8.3865 8.3865 8.4705 8.4705 9.6797 9.6797 9.7926 9.7926 10.1768 10.1768 10.2021 10.2021 10.4038 10.4038 10.5577 10.5577 10.6412 10.6412 10.7751 10.7751 10.8616 10.8616 10.8649 10.8649 11.0765 11.0765 11.1876 11.1876 13.4973 13.4973 13.5387 13.5387 14.1575 14.1575 14.1620 14.1620 14.6669 14.6669 14.6749 14.6749 15.3661 15.3661 15.3818 15.3818 15.5516 15.5516 15.5802 15.5802 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 0.0106 0.0106 0.0076 0.0076 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 14.0957 ev ! total energy = -810.87510541 Ry Harris-Foulkes estimate = -810.87510539 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.89543690 Ry hartree contribution = 176.60461843 Ry xc contribution = -222.80222637 Ry ewald contribution = -544.78177930 Ry smearing contrib. (-TS) = -0.00028126 Ry convergence has been achieved in 12 iterations Writing output data file TiCuSn.save init_run : 10.70s CPU 32.31s WALL ( 1 calls) electrons : 173.58s CPU 177.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 7.66s WALL ( 1 calls) potinit : 0.49s CPU 3.07s WALL ( 1 calls) Called by electrons: c_bands : 141.86s CPU 143.09s WALL ( 13 calls) sum_band : 22.52s CPU 23.29s WALL ( 13 calls) v_of_rho : 0.31s CPU 1.84s WALL ( 13 calls) v_h : 0.01s CPU 0.14s WALL ( 13 calls) v_xc : 0.30s CPU 1.11s WALL ( 13 calls) newd : 8.90s CPU 9.31s WALL ( 13 calls) mix_rho : 0.53s CPU 1.60s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.25s WALL ( 567 calls) cegterg : 137.64s CPU 138.57s WALL ( 273 calls) Called by sum_band: sum_band:bec : 2.75s CPU 2.80s WALL ( 273 calls) addusdens : 3.96s CPU 4.06s WALL ( 13 calls) Called by *egterg: h_psi : 66.85s CPU 68.55s WALL ( 1037 calls) s_psi : 9.53s CPU 9.67s WALL ( 1037 calls) g_psi : 0.09s CPU 0.22s WALL ( 743 calls) cdiaghg : 39.24s CPU 41.25s WALL ( 995 calls) cegterg:over : 10.86s CPU 10.68s WALL ( 743 calls) cegterg:upda : 1.95s CPU 2.12s WALL ( 743 calls) cegterg:last : 1.15s CPU 1.21s WALL ( 273 calls) Called by h_psi: h_psi:vloc : 49.65s CPU 50.13s WALL ( 1037 calls) h_psi:vnl : 17.13s CPU 18.30s WALL ( 1037 calls) add_vuspsi : 6.80s CPU 7.06s WALL ( 1037 calls) General routines calbec : 14.38s CPU 15.23s WALL ( 1310 calls) fft : 0.83s CPU 1.89s WALL ( 397 calls) ffts : 0.04s CPU 0.13s WALL ( 104 calls) fftw : 55.64s CPU 55.94s WALL ( 288812 calls) interpolate : 0.16s CPU 0.31s WALL ( 104 calls) Parallel routines fft_scatter : 35.55s CPU 35.24s WALL ( 289313 calls) PWSCF : 3m14.54s CPU 4m19.55s WALL This run was terminated on: 12: 1:53 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=