Program PWSCF v.5.1.1 starts on 27Aug2015 at 9: 9:39 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 22 6 1940 481 77 Max 57 23 7 1945 497 83 Sum 2713 1069 313 93225 23409 3839 bravais-lattice index = 14 lattice parameter (alat) = 7.4308 a.u. unit-cell volume = 290.1317 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 7.430820 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Be 4.00 9.01220 Be( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 93225 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 138, 18) NL pseudopotentials 0.05 Mb ( 69, 48) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1941) G-vector shells 0.00 Mb ( 542) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 138, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 9.99963, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 55.4 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.8 total cpu time spent up to now is 66.5 secs total energy = -57.99795146 Ry Harris-Foulkes estimate = -58.00668314 Ry estimated scf accuracy < 0.03933996 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.5 secs total energy = -57.99456459 Ry Harris-Foulkes estimate = -57.99902834 Ry estimated scf accuracy < 0.01400431 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.2 total cpu time spent up to now is 72.2 secs total energy = -57.99587757 Ry Harris-Foulkes estimate = -57.99601182 Ry estimated scf accuracy < 0.00079577 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 3.9 total cpu time spent up to now is 76.9 secs total energy = -57.99636066 Ry Harris-Foulkes estimate = -57.99631335 Ry estimated scf accuracy < 0.00004712 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 1.9 total cpu time spent up to now is 79.6 secs total energy = -57.99639149 Ry Harris-Foulkes estimate = -57.99636832 Ry estimated scf accuracy < 0.00001241 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.8 total cpu time spent up to now is 82.4 secs total energy = -57.99641369 Ry Harris-Foulkes estimate = -57.99639427 Ry estimated scf accuracy < 0.00000096 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-09, avg # of iterations = 3.9 total cpu time spent up to now is 86.3 secs total energy = -57.99642402 Ry Harris-Foulkes estimate = -57.99641426 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 88.9 secs total energy = -57.99642844 Ry Harris-Foulkes estimate = -57.99642403 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -94.5526 -94.5526 -6.6821 -6.6821 5.2096 5.2096 6.1590 6.1590 6.1590 6.1590 9.4119 9.4119 9.4790 9.4790 9.4790 9.4790 9.9894 9.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2912 PWs) bands (ev): -94.5526 -94.5526 -6.5259 -6.5259 4.3382 4.3382 5.4326 5.4326 5.8865 5.8878 9.4755 9.4755 9.7806 9.7806 9.8593 9.8696 11.2434 11.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 2914 PWs) bands (ev): -94.5526 -94.5526 -6.0928 -6.0928 2.3629 2.3629 4.8856 4.8856 5.4007 5.4025 9.2814 9.2814 10.3173 10.3173 10.4160 10.4319 13.1571 13.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 2929 PWs) bands (ev): -94.5525 -94.5525 -5.5342 -5.5342 0.7211 0.7211 4.5284 4.5284 5.0391 5.0404 9.1167 9.1167 10.4469 10.4469 10.5210 10.5300 13.8466 13.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2914 PWs) bands (ev): -94.5525 -94.5525 -5.2374 -5.2374 0.0495 0.0495 4.4027 4.4027 4.9115 4.9115 9.0574 9.0574 10.4113 10.4113 10.4758 10.4758 13.7891 13.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 2912 PWs) bands (ev): -94.5526 -94.5526 -6.5259 -6.5259 4.3382 4.3382 5.4326 5.4326 5.8865 5.8878 9.4755 9.4755 9.7806 9.7806 9.8593 9.8696 11.2434 11.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 2918 PWs) bands (ev): -94.5526 -94.5526 -6.4736 -6.4736 4.4289 4.4289 5.1682 5.1682 5.4054 5.4054 9.0575 9.0575 10.3773 10.3773 10.5666 10.5666 11.0021 11.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 2913 PWs) bands (ev): -94.5526 -94.5526 -6.1309 -6.1308 2.9430 2.9917 4.4755 4.5441 4.9795 5.0010 9.1766 9.2070 10.5118 10.5735 11.2428 11.2601 11.7930 11.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 2940 PWs) bands (ev): -94.5525 -94.5525 -5.6006 -5.6004 1.2552 1.2881 4.0591 4.1386 4.5519 4.5542 9.3917 9.4025 10.5985 10.6204 11.4161 11.4191 12.4115 12.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 2923 PWs) bands (ev): -94.5525 -94.5525 -5.1778 -5.1775 0.2594 0.2862 3.7459 3.8273 4.4188 4.4344 9.4436 9.4460 10.5726 10.5804 11.1523 11.1525 13.7593 13.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -5.2803 -5.2800 0.4816 0.5120 3.6126 3.6922 4.6604 4.6749 9.6057 9.6096 10.6582 10.6582 10.8860 10.8903 13.9878 14.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.7893 -5.7891 1.7656 1.8156 3.7792 3.8772 5.1345 5.1495 9.8234 9.8323 10.4886 10.4984 10.8783 10.8836 12.8193 12.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 2912 PWs) bands (ev): -94.5526 -94.5526 -6.2762 -6.2761 3.3600 3.4425 4.4241 4.5552 5.6192 5.6375 9.8809 9.8822 9.9188 9.9333 10.3728 10.4455 12.0899 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 2914 PWs) bands (ev): -94.5526 -94.5526 -6.0928 -6.0928 2.3629 2.3629 4.8856 4.8856 5.4007 5.4025 9.2814 9.2814 10.3173 10.3173 10.4160 10.4319 13.1571 13.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 2913 PWs) bands (ev): -94.5526 -94.5526 -6.1309 -6.1308 2.9430 2.9917 4.4755 4.5441 4.9795 5.0010 9.1766 9.2070 10.5118 10.5735 11.2428 11.2601 11.7930 11.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 2906 PWs) bands (ev): -94.5525 -94.5525 -5.8920 -5.8920 2.7963 2.7963 3.9127 3.9127 4.2974 4.2974 8.4081 8.4081 10.3005 10.3005 12.3207 12.3207 12.5868 12.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.4474 -5.4472 1.6502 1.7190 3.3084 3.4420 3.8400 3.8608 8.5602 8.5633 10.0627 10.1258 12.6965 12.7507 13.1056 13.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2931 PWs) bands (ev): -94.5525 -94.5525 -5.0120 -5.0117 0.7366 0.8197 2.6121 2.7624 3.7513 3.7701 8.7691 8.7895 11.4195 11.5214 12.4938 12.5677 12.8742 12.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 2939 PWs) bands (ev): -94.5525 -94.5525 -4.9480 -4.9478 0.6378 0.7462 2.1687 2.3346 4.0459 4.0596 9.0867 9.1134 12.2169 12.2604 12.4472 12.4531 13.6205 13.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 2952 PWs) bands (ev): -94.5525 -94.5525 -5.3213 -5.3209 1.2277 1.3569 2.4240 2.6060 4.5897 4.6028 9.6198 9.6473 11.4407 11.4612 12.1385 12.2048 12.6126 12.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.7893 -5.7891 1.7656 1.8156 3.7792 3.8772 5.1345 5.1495 9.8234 9.8323 10.4886 10.4984 10.8783 10.8836 12.8193 12.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 2929 PWs) bands (ev): -94.5525 -94.5525 -5.5342 -5.5342 0.7211 0.7211 4.5284 4.5284 5.0391 5.0404 9.1167 9.1167 10.4469 10.4469 10.5210 10.5300 13.8466 13.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2940 PWs) bands (ev): -94.5525 -94.5525 -5.6006 -5.6004 1.2552 1.2881 4.0591 4.1386 4.5519 4.5542 9.3917 9.4025 10.5985 10.6204 11.4161 11.4191 12.4115 12.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.4474 -5.4472 1.6502 1.7190 3.3084 3.4420 3.8400 3.8608 8.5602 8.5633 10.0627 10.1258 12.6965 12.7507 13.1056 13.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2930 PWs) bands (ev): -94.5525 -94.5525 -5.1267 -5.1267 1.2194 1.2194 3.1382 3.1382 3.5387 3.5387 7.9147 7.9147 8.9504 8.9504 14.4065 14.4065 14.7233 14.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 2933 PWs) bands (ev): -94.5525 -94.5525 -4.8066 -4.8065 0.7242 0.7930 2.5344 2.6645 3.2931 3.3130 8.1373 8.1534 9.2381 9.3075 14.6096 14.7254 14.9544 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 2932 PWs) bands (ev): -94.5525 -94.5525 -4.7284 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4920 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 2939 PWs) bands (ev): -94.5525 -94.5525 -4.9480 -4.9478 0.6378 0.7462 2.1687 2.3346 4.0459 4.0596 9.0867 9.1134 12.2169 12.2604 12.4472 12.4531 13.6205 13.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -5.2803 -5.2800 0.4816 0.5120 3.6126 3.6922 4.6604 4.6749 9.6057 9.6096 10.6582 10.6582 10.8860 10.8903 13.9878 14.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2914 PWs) bands (ev): -94.5525 -94.5525 -5.2374 -5.2374 0.0495 0.0495 4.4027 4.4027 4.9115 4.9115 9.0574 9.0574 10.4113 10.4113 10.4758 10.4758 13.7891 13.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 2923 PWs) bands (ev): -94.5525 -94.5525 -5.1778 -5.1775 0.2594 0.2862 3.7459 3.8273 4.4188 4.4344 9.4436 9.4460 10.5726 10.5804 11.1523 11.1525 13.7593 13.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 2931 PWs) bands (ev): -94.5525 -94.5525 -5.0120 -5.0117 0.7366 0.8197 2.6121 2.7624 3.7513 3.7701 8.7691 8.7895 11.4195 11.5214 12.4938 12.5677 12.8742 12.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 2933 PWs) bands (ev): -94.5525 -94.5525 -4.8066 -4.8065 0.7242 0.7930 2.5344 2.6645 3.2931 3.3130 8.1373 8.1534 9.2381 9.3075 14.6096 14.7254 14.9544 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2954 PWs) bands (ev): -94.5525 -94.5525 -4.7058 -4.7058 0.5076 0.5076 2.8750 2.8750 3.2757 3.2757 7.7311 7.7311 8.4710 8.4710 15.6931 15.6931 16.0446 16.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 2913 PWs) bands (ev): -94.5526 -94.5526 -6.1309 -6.1308 2.9430 2.9917 4.4755 4.5441 4.9795 5.0010 9.1766 9.2070 10.5118 10.5735 11.2428 11.2601 11.7930 11.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2912 PWs) bands (ev): -94.5526 -94.5526 -6.2762 -6.2761 3.3600 3.4425 4.4241 4.5552 5.6192 5.6375 9.8809 9.8822 9.9188 9.9333 10.3728 10.4455 12.0899 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 2924 PWs) bands (ev): -94.5525 -94.5525 -5.7331 -5.7329 2.0636 2.1577 3.3783 3.5412 4.5447 4.6553 9.4095 9.4812 10.8022 10.9463 11.2446 11.2986 12.1883 12.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 2944 PWs) bands (ev): -94.5525 -94.5525 -5.2340 -5.2337 0.9710 1.0497 2.8293 2.9806 4.0531 4.1608 9.8746 9.9496 10.5487 10.6874 11.8364 11.9666 12.8427 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 2938 PWs) bands (ev): -94.5525 -94.5525 -4.9780 -4.9778 0.4511 0.5179 2.7191 2.8654 3.8184 3.9261 10.0495 10.0757 10.2448 10.3964 12.6018 12.8020 13.7369 13.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 2940 PWs) bands (ev): -94.5525 -94.5525 -5.6006 -5.6004 1.2552 1.2881 4.0591 4.1386 4.5519 4.5542 9.3917 9.4025 10.5985 10.6204 11.4161 11.4191 12.4115 12.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.7893 -5.7891 1.7656 1.8156 3.7792 3.8772 5.1345 5.1495 9.8234 9.8323 10.4886 10.4984 10.8783 10.8836 12.8193 12.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 2924 PWs) bands (ev): -94.5525 -94.5525 -5.7331 -5.7329 2.0636 2.1577 3.3783 3.5412 4.5447 4.6553 9.4095 9.4812 10.8022 10.9463 11.2446 11.2986 12.1883 12.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 2927 PWs) bands (ev): -94.5525 -94.5525 -5.4474 -5.4472 1.6502 1.7190 3.3084 3.4420 3.8400 3.8608 8.5602 8.5633 10.0627 10.1258 12.6965 12.7507 13.1056 13.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2929 PWs) bands (ev): -94.5525 -94.5525 -5.0448 -5.0446 1.0802 1.1818 2.6287 2.8404 3.2668 3.4196 8.9664 9.0236 9.8788 9.9467 12.5265 12.7077 14.3794 14.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 2934 PWs) bands (ev): -94.5525 -94.5525 -4.7718 -4.7717 0.7975 0.9767 1.9221 2.1797 3.0883 3.1901 9.4561 9.5278 11.2839 11.3683 12.0856 12.2441 13.8899 14.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -4.8666 -4.8664 0.8918 1.1226 1.7439 2.0415 3.4474 3.5447 9.9155 9.9961 11.3667 11.4878 12.1530 12.2540 13.6323 13.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 2944 PWs) bands (ev): -94.5525 -94.5525 -5.2340 -5.2337 0.9710 1.0497 2.8293 2.9806 4.0531 4.1608 9.8746 9.9496 10.5487 10.6874 11.8364 11.9666 12.8427 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 2923 PWs) bands (ev): -94.5525 -94.5525 -5.1778 -5.1775 0.2594 0.2862 3.7459 3.8273 4.4188 4.4344 9.4436 9.4460 10.5726 10.5804 11.1523 11.1525 13.7593 13.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -5.2803 -5.2800 0.4816 0.5120 3.6126 3.6922 4.6604 4.6749 9.6057 9.6096 10.6582 10.6582 10.8860 10.8903 13.9878 14.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 2944 PWs) bands (ev): -94.5525 -94.5525 -5.2340 -5.2337 0.9710 1.0497 2.8293 2.9806 4.0531 4.1608 9.8746 9.9496 10.5487 10.6874 11.8364 11.9666 12.8427 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 2929 PWs) bands (ev): -94.5525 -94.5525 -5.0448 -5.0446 1.0802 1.1818 2.6287 2.8404 3.2668 3.4196 8.9664 9.0236 9.8788 9.9467 12.5265 12.7077 14.3794 14.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 2933 PWs) bands (ev): -94.5525 -94.5525 -4.8066 -4.8065 0.7242 0.7930 2.5344 2.6645 3.2931 3.3130 8.1373 8.1534 9.2381 9.3075 14.6096 14.7254 14.9544 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 2934 PWs) bands (ev): -94.5525 -94.5525 -4.6862 -4.6862 0.6597 0.7619 2.3695 2.5557 2.8373 2.8640 8.8283 8.8311 9.4463 9.5149 14.2263 14.3519 14.5693 14.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 2934 PWs) bands (ev): -94.5525 -94.5525 -4.7718 -4.7717 0.7975 0.9767 1.9221 2.1797 3.0883 3.1901 9.4561 9.5278 11.2839 11.3683 12.0856 12.2441 13.8899 14.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 2938 PWs) bands (ev): -94.5525 -94.5525 -4.9780 -4.9778 0.4511 0.5179 2.7191 2.8654 3.8184 3.9261 10.0495 10.0757 10.2448 10.3964 12.6018 12.8020 13.7369 13.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 2931 PWs) bands (ev): -94.5525 -94.5525 -5.0120 -5.0117 0.7366 0.8197 2.6121 2.7624 3.7513 3.7702 8.7691 8.7895 11.4195 11.5214 12.4938 12.5677 12.8742 12.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 2944 PWs) bands (ev): -94.5525 -94.5525 -5.2340 -5.2337 0.9710 1.0497 2.8293 2.9806 4.0531 4.1608 9.8746 9.9496 10.5487 10.6874 11.8364 11.9666 12.8427 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 2952 PWs) bands (ev): -94.5525 -94.5525 -5.3213 -5.3209 1.2277 1.3569 2.4240 2.6060 4.5897 4.6028 9.6198 9.6473 11.4407 11.4612 12.1385 12.2048 12.6126 12.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 2934 PWs) bands (ev): -94.5525 -94.5525 -4.7718 -4.7717 0.7975 0.9767 1.9221 2.1797 3.0883 3.1901 9.4561 9.5278 11.2839 11.3683 12.0856 12.2441 13.8899 14.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -4.6662 -4.6662 0.9139 1.2536 1.6752 2.1401 2.4826 2.5375 11.1323 11.1649 11.4056 11.4290 11.5589 11.5602 12.1528 12.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 2939 PWs) bands (ev): -94.5525 -94.5525 -4.9480 -4.9478 0.6378 0.7462 2.1687 2.3346 4.0459 4.0596 9.0867 9.1134 12.2169 12.2604 12.4472 12.4531 13.6205 13.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 2938 PWs) bands (ev): -94.5525 -94.5525 -4.9780 -4.9778 0.4511 0.5179 2.7191 2.8654 3.8184 3.9261 10.0495 10.0757 10.2448 10.3964 12.6018 12.8020 13.7369 13.9117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 2936 PWs) bands (ev): -94.5525 -94.5525 -4.8666 -4.8664 0.8918 1.1226 1.7439 2.0415 3.4474 3.5447 9.9155 9.9961 11.3667 11.4878 12.1530 12.2540 13.6323 13.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 2934 PWs) bands (ev): -94.5525 -94.5525 -4.7718 -4.7717 0.7975 0.9767 1.9221 2.1797 3.0883 3.1901 9.4561 9.5278 11.2839 11.3683 12.0856 12.2441 13.8899 14.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 2932 PWs) bands (ev): -94.5525 -94.5525 -4.7284 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4920 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4271 ev ! total energy = -57.99643280 Ry Harris-Foulkes estimate = -57.99642846 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.09923339 Ry hartree contribution = 8.79165976 Ry xc contribution = -22.33888160 Ry ewald contribution = -26.34997758 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BeTe.save init_run : 5.94s CPU 25.04s WALL ( 1 calls) electrons : 33.80s CPU 37.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 4.29s WALL ( 1 calls) potinit : 0.58s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 26.46s CPU 27.12s WALL ( 10 calls) sum_band : 5.43s CPU 6.22s WALL ( 10 calls) v_of_rho : 0.35s CPU 1.38s WALL ( 10 calls) v_h : 0.05s CPU 0.19s WALL ( 10 calls) v_xc : 0.30s CPU 0.88s WALL ( 10 calls) newd : 1.20s CPU 1.94s WALL ( 10 calls) mix_rho : 0.34s CPU 1.35s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.16s WALL ( 1365 calls) cegterg : 24.68s CPU 24.74s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.27s WALL ( 650 calls) addusdens : 0.64s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 18.03s CPU 19.25s WALL ( 2251 calls) s_psi : 0.80s CPU 0.96s WALL ( 2251 calls) g_psi : 0.01s CPU 0.04s WALL ( 1536 calls) cdiaghg : 2.81s CPU 3.12s WALL ( 2121 calls) cegterg:over : 1.54s CPU 1.14s WALL ( 1536 calls) cegterg:upda : 0.09s CPU 0.23s WALL ( 1536 calls) cegterg:last : 0.04s CPU 0.11s WALL ( 655 calls) Called by h_psi: h_psi:vloc : 15.52s CPU 16.41s WALL ( 2251 calls) h_psi:vnl : 2.50s CPU 2.47s WALL ( 2251 calls) add_vuspsi : 0.25s CPU 0.71s WALL ( 2251 calls) General routines calbec : 2.87s CPU 2.03s WALL ( 2901 calls) fft : 0.93s CPU 2.36s WALL ( 304 calls) ffts : 0.15s CPU 0.17s WALL ( 80 calls) fftw : 17.09s CPU 17.81s WALL ( 146096 calls) interpolate : 0.28s CPU 0.33s WALL ( 80 calls) Parallel routines fft_scatter : 12.64s CPU 12.91s WALL ( 146480 calls) PWSCF : 0m45.20s CPU 1m38.42s WALL This run was terminated on: 9:11:14 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=