Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:25:58 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 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 9 9 3 140 129 24 Max 10 10 4 145 137 27 Sum 475 451 151 6855 6375 1243 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.5364 a.u. unit-cell volume = 302.6731 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 121.0000 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)= 7.536383 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 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: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 16) NL pseudopotentials 0.01 Mb ( 19, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 143) G-vector shells 0.00 Mb ( 69) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 38, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 7.99751, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 51.2 secs per-process dynamical memory: 16.0 Mb Self-consistent Calculation iteration # 1 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 58.4 secs total energy = -25.56611833 Ry Harris-Foulkes estimate = -25.57928612 Ry estimated scf accuracy < 0.06066785 Ry iteration # 2 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 60.0 secs total energy = -25.56405101 Ry Harris-Foulkes estimate = -25.56824859 Ry estimated scf accuracy < 0.01926959 Ry iteration # 3 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.2 secs total energy = -25.56562993 Ry Harris-Foulkes estimate = -25.56580521 Ry estimated scf accuracy < 0.00183571 Ry iteration # 4 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 2.4 total cpu time spent up to now is 62.6 secs total energy = -25.56581567 Ry Harris-Foulkes estimate = -25.56581384 Ry estimated scf accuracy < 0.00001837 Ry iteration # 5 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.1 total cpu time spent up to now is 64.4 secs total energy = -25.56582174 Ry Harris-Foulkes estimate = -25.56582295 Ry estimated scf accuracy < 0.00000450 Ry iteration # 6 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 1.3 total cpu time spent up to now is 65.6 secs total energy = -25.56582228 Ry Harris-Foulkes estimate = -25.56582229 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.3 total cpu time spent up to now is 67.1 secs total energy = -25.56582231 Ry Harris-Foulkes estimate = -25.56582235 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.7 total cpu time spent up to now is 68.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.9434 -6.9434 4.7804 4.7804 5.0810 5.0810 5.0810 5.0810 7.1345 7.1345 9.2658 9.2658 9.3063 9.3063 9.3063 9.3063 occupation numbers 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 ( 809 PWs) bands (ev): -6.7883 -6.7883 3.5437 3.5437 4.7296 4.7296 4.9142 4.9142 7.8556 7.8556 9.5630 9.5630 9.5994 9.5994 9.7287 9.7287 occupation numbers 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 ( 806 PWs) bands (ev): -6.3574 -6.3574 1.5730 1.5730 4.4070 4.4070 4.5882 4.5882 7.6496 7.6496 9.9031 9.9031 9.9427 9.9427 11.5212 11.5212 occupation numbers 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 ( 802 PWs) bands (ev): -5.7982 -5.7982 0.0057 0.0057 4.1539 4.1539 4.3304 4.3304 7.2982 7.2982 9.7774 9.7774 9.8077 9.8077 12.7740 12.7740 occupation numbers 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 ( 796 PWs) bands (ev): -5.4980 -5.4980 -0.6400 -0.6400 4.0622 4.0622 4.2373 4.2373 7.1663 7.1663 9.6562 9.6562 9.6827 9.6827 12.8063 12.8063 occupation numbers 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 ( 809 PWs) bands (ev): -6.7883 -6.7883 3.5437 3.5437 4.7296 4.7296 4.9142 4.9142 7.8556 7.8556 9.5630 9.5630 9.5994 9.5994 9.7287 9.7287 occupation numbers 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 ( 805 PWs) bands (ev): -6.7363 -6.7363 3.5957 3.5957 4.4004 4.4004 4.5603 4.5603 8.5402 8.5402 8.6451 8.6451 10.1093 10.1093 10.1323 10.1323 occupation numbers 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 ( 806 PWs) bands (ev): -6.3949 -6.3949 2.0786 2.0997 4.0063 4.0448 4.1856 4.1901 8.3569 8.3662 9.1655 9.2090 10.6466 10.6652 10.7441 10.7461 occupation numbers 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 ( 804 PWs) bands (ev): -5.8641 -5.8639 0.4881 0.5058 3.5994 3.6526 3.8801 3.8903 8.0731 8.0848 9.5568 9.5763 10.6810 10.6816 11.2404 11.2619 occupation numbers 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 ( 801 PWs) bands (ev): -5.4365 -5.4361 -0.4599 -0.4436 3.2354 3.2810 3.8805 3.8856 7.9361 7.9504 9.4700 9.4722 10.3280 10.3282 12.8580 12.9168 occupation numbers 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 ( 799 PWs) bands (ev): -5.5409 -5.5406 -0.2454 -0.2271 3.0955 3.1409 4.1138 4.1174 8.0456 8.0644 9.6108 9.6194 10.1370 10.1374 12.9861 13.0523 occupation numbers 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 ( 802 PWs) bands (ev): -6.0537 -6.0536 0.9743 1.0003 3.2645 3.3178 4.4901 4.4937 8.3518 8.3789 9.9044 9.9278 10.0573 10.0584 11.4821 11.5324 occupation numbers 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 ( 811 PWs) bands (ev): -6.5398 -6.5398 2.5056 2.5406 3.8724 3.9342 4.8218 4.8266 8.4847 8.5220 9.4693 9.4696 9.6981 9.7000 10.7737 10.7765 occupation numbers 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 ( 806 PWs) bands (ev): -6.3574 -6.3574 1.5729 1.5729 4.4070 4.4070 4.5882 4.5882 7.6496 7.6496 9.9031 9.9031 9.9427 9.9427 11.5212 11.5212 occupation numbers 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 ( 806 PWs) bands (ev): -6.3949 -6.3949 2.0786 2.0997 4.0063 4.0448 4.1856 4.1901 8.3569 8.3662 9.1655 9.2090 10.6466 10.6652 10.7441 10.7461 occupation numbers 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 ( 817 PWs) bands (ev): -6.1551 -6.1551 1.7601 1.7601 3.5521 3.5521 3.6930 3.6930 7.5662 7.5662 8.7819 8.7819 11.8610 11.8610 11.9204 11.9204 occupation numbers 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 ( 809 PWs) bands (ev): -5.7069 -5.7068 0.7153 0.7420 2.9559 3.0137 3.3560 3.3645 7.4933 7.4991 8.7459 8.7880 11.7037 11.7121 12.3374 12.3383 occupation numbers 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 ( 797 PWs) bands (ev): -5.2638 -5.2630 -0.1217 -0.0828 2.1825 2.2508 3.3495 3.3533 7.5355 7.5435 10.1545 10.2221 11.4374 11.4450 11.9805 11.9811 occupation numbers 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 ( 795 PWs) bands (ev): -5.1996 -5.1986 -0.2083 -0.1573 1.7572 1.8358 3.6179 3.6205 7.8378 7.8430 10.9140 10.9403 11.5401 11.5403 12.5578 12.6218 occupation numbers 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 ( 792 PWs) bands (ev): -5.5818 -5.5813 0.3771 0.4328 2.0310 2.1146 4.0735 4.0760 8.4055 8.4089 10.7722 10.8368 10.9349 10.9456 11.3127 11.4278 occupation numbers 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 ( 802 PWs) bands (ev): -6.0537 -6.0536 0.9743 1.0003 3.2645 3.3178 4.4901 4.4937 8.3518 8.3789 9.9044 9.9278 10.0573 10.0584 11.4821 11.5324 occupation numbers 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 ( 802 PWs) bands (ev): -5.7982 -5.7982 0.0057 0.0057 4.1539 4.1539 4.3304 4.3304 7.2982 7.2982 9.7774 9.7774 9.8077 9.8077 12.7740 12.7740 occupation numbers 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 ( 804 PWs) bands (ev): -5.8641 -5.8639 0.4881 0.5058 3.5994 3.6526 3.8801 3.8903 8.0731 8.0848 9.5568 9.5763 10.6810 10.6816 11.2404 11.2619 occupation numbers 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 ( 809 PWs) bands (ev): -5.7069 -5.7068 0.7153 0.7420 2.9559 3.0137 3.3560 3.3645 7.4933 7.4991 8.7459 8.7880 11.7037 11.7121 12.3374 12.3383 occupation numbers 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 ( 801 PWs) bands (ev): -5.3775 -5.3775 0.2121 0.2121 2.9383 2.9383 3.0676 3.0676 6.7238 6.7238 7.6658 7.6658 13.8983 13.8983 13.9900 13.9900 occupation numbers 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 ( 790 PWs) bands (ev): -5.0460 -5.0452 -0.2674 -0.2406 2.2874 2.3407 2.9377 2.9429 6.8395 6.8494 8.0732 8.1112 13.8757 13.8945 14.1107 14.1143 occupation numbers 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 ( 798 PWs) bands (ev): -4.9680 -4.9666 -0.2592 -0.1985 1.4760 1.5640 3.1600 3.1629 7.2026 7.2122 9.9594 10.0119 13.2332 13.2332 13.4234 13.4611 occupation numbers 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 ( 795 PWs) bands (ev): -5.1996 -5.1986 -0.2083 -0.1573 1.7572 1.8358 3.6179 3.6205 7.8378 7.8430 10.9140 10.9403 11.5401 11.5403 12.5578 12.6218 occupation numbers 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 ( 799 PWs) bands (ev): -5.5409 -5.5406 -0.2454 -0.2271 3.0955 3.1409 4.1138 4.1174 8.0456 8.0644 9.6108 9.6194 10.1370 10.1374 12.9861 13.0523 occupation numbers 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 ( 796 PWs) bands (ev): -5.4980 -5.4980 -0.6400 -0.6400 4.0622 4.0622 4.2373 4.2373 7.1663 7.1663 9.6562 9.6562 9.6827 9.6827 12.8063 12.8063 occupation numbers 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 ( 801 PWs) bands (ev): -5.4365 -5.4361 -0.4599 -0.4436 3.2354 3.2810 3.8805 3.8856 7.9361 7.9504 9.4700 9.4722 10.3280 10.3282 12.8580 12.9168 occupation numbers 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 ( 797 PWs) bands (ev): -5.2638 -5.2630 -0.1217 -0.0828 2.1825 2.2508 3.3495 3.3533 7.5355 7.5435 10.1545 10.2221 11.4374 11.4451 11.9805 11.9811 occupation numbers 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 ( 790 PWs) bands (ev): -5.0460 -5.0452 -0.2674 -0.2406 2.2874 2.3407 2.9377 2.9429 6.8395 6.8494 8.0732 8.1112 13.8757 13.8945 14.1107 14.1143 occupation numbers 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 ( 790 PWs) bands (ev): -4.9368 -4.9368 -0.4887 -0.4887 2.7218 2.7218 2.8476 2.8476 6.3890 6.3890 7.2642 7.2642 15.3841 15.3841 15.5218 15.5218 occupation numbers 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 ( 806 PWs) bands (ev): -6.3949 -6.3949 2.0786 2.0997 4.0063 4.0448 4.1856 4.1901 8.3569 8.3662 9.1655 9.2090 10.6466 10.6652 10.7441 10.7461 occupation numbers 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 ( 811 PWs) bands (ev): -6.5398 -6.5398 2.5056 2.5406 3.8724 3.9342 4.8218 4.8266 8.4847 8.5220 9.4693 9.4696 9.6981 9.7000 10.7737 10.7765 occupation numbers 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 ( 802 PWs) bands (ev): -5.9964 -5.9963 1.1797 1.2182 2.9602 3.0354 3.9731 4.0237 8.5782 8.6110 9.2983 9.3535 10.3011 10.3044 11.5581 11.6046 occupation numbers 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 ( 798 PWs) bands (ev): -5.4923 -5.4918 0.1484 0.1874 2.3729 2.4466 3.5858 3.6321 8.6645 8.7160 9.4626 9.4866 10.7917 10.8462 11.8935 11.9363 occupation numbers 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 ( 802 PWs) bands (ev): -5.2307 -5.2298 -0.3412 -0.3048 2.2241 2.2950 3.4007 3.4447 8.6541 8.7166 9.2342 9.2480 11.6887 11.7589 12.6816 12.7165 occupation numbers 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 ( 804 PWs) bands (ev): -5.8641 -5.8639 0.4881 0.5058 3.5994 3.6526 3.8801 3.8903 8.0731 8.0848 9.5568 9.5763 10.6810 10.6816 11.2404 11.2619 occupation numbers 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 ( 802 PWs) bands (ev): -6.0537 -6.0536 0.9743 1.0003 3.2645 3.3178 4.4901 4.4937 8.3518 8.3789 9.9044 9.9278 10.0573 10.0584 11.4821 11.5324 occupation numbers 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 ( 802 PWs) bands (ev): -5.9964 -5.9963 1.1797 1.2182 2.9602 3.0354 3.9731 4.0237 8.5782 8.6110 9.2983 9.3535 10.3011 10.3044 11.5581 11.6046 occupation numbers 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 ( 809 PWs) bands (ev): -5.7069 -5.7068 0.7153 0.7420 2.9558 3.0137 3.3560 3.3645 7.4933 7.4991 8.7459 8.7880 11.7037 11.7121 12.3374 12.3383 occupation numbers 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 ( 793 PWs) bands (ev): -5.2957 -5.2951 0.1171 0.1558 2.3442 2.4354 2.8848 2.9563 7.7771 7.7974 8.6873 8.7341 11.5272 11.5562 13.8491 13.9179 occupation numbers 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 ( 796 PWs) bands (ev): -5.0144 -5.0130 -0.1913 -0.1313 1.6859 1.7790 2.7302 2.7742 8.1849 8.2157 10.0967 10.1603 11.1073 11.1263 13.1806 13.2353 occupation numbers 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 ( 796 PWs) bands (ev): -5.1146 -5.1133 -0.0743 -0.0043 1.5358 1.6365 3.0511 3.0938 8.6435 8.6875 10.2989 10.3076 11.0403 11.1194 12.8424 12.8610 occupation numbers 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 ( 798 PWs) bands (ev): -5.4923 -5.4918 0.1484 0.1874 2.3729 2.4467 3.5858 3.6321 8.6645 8.7161 9.4626 9.4866 10.7917 10.8462 11.8935 11.9363 occupation numbers 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 ( 801 PWs) bands (ev): -5.4365 -5.4361 -0.4599 -0.4436 3.2354 3.2810 3.8805 3.8856 7.9361 7.9504 9.4700 9.4722 10.3280 10.3282 12.8580 12.9168 occupation numbers 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 ( 799 PWs) bands (ev): -5.5409 -5.5406 -0.2454 -0.2271 3.0955 3.1409 4.1138 4.1174 8.0456 8.0644 9.6108 9.6194 10.1370 10.1374 12.9861 13.0523 occupation numbers 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 ( 798 PWs) bands (ev): -5.4923 -5.4918 0.1484 0.1874 2.3729 2.4467 3.5858 3.6321 8.6645 8.7160 9.4626 9.4866 10.7917 10.8462 11.8935 11.9363 occupation numbers 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 ( 793 PWs) bands (ev): -5.2957 -5.2951 0.1171 0.1558 2.3442 2.4354 2.8848 2.9563 7.7771 7.7974 8.6873 8.7341 11.5272 11.5562 13.8491 13.9179 occupation numbers 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 ( 790 PWs) bands (ev): -5.0460 -5.0452 -0.2674 -0.2406 2.2874 2.3407 2.9377 2.9429 6.8395 6.8494 8.0732 8.1112 13.8757 13.8945 14.1107 14.1143 occupation numbers 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 ( 786 PWs) bands (ev): -4.9207 -4.9194 -0.3572 -0.3188 2.1945 2.2826 2.4203 2.4278 7.4684 7.4730 8.3692 8.4122 13.2015 13.2118 13.9003 13.9815 occupation numbers 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 ( 796 PWs) bands (ev): -5.0144 -5.0130 -0.1913 -0.1313 1.6859 1.7790 2.7302 2.7742 8.1849 8.2157 10.0967 10.1603 11.1073 11.1263 13.1806 13.2353 occupation numbers 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 ( 802 PWs) bands (ev): -5.2307 -5.2298 -0.3412 -0.3048 2.2241 2.2950 3.4007 3.4447 8.6541 8.7166 9.2342 9.2480 11.6887 11.7589 12.6816 12.7165 occupation numbers 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 ( 797 PWs) bands (ev): -5.2638 -5.2630 -0.1217 -0.0828 2.1825 2.2508 3.3495 3.3533 7.5355 7.5435 10.1545 10.2221 11.4374 11.4450 11.9805 11.9811 occupation numbers 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 ( 798 PWs) bands (ev): -5.4923 -5.4918 0.1484 0.1874 2.3729 2.4466 3.5858 3.6321 8.6645 8.7161 9.4626 9.4866 10.7917 10.8462 11.8935 11.9363 occupation numbers 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 ( 792 PWs) bands (ev): -5.5818 -5.5813 0.3771 0.4328 2.0310 2.1146 4.0735 4.0760 8.4055 8.4089 10.7722 10.8368 10.9349 10.9456 11.3127 11.4278 occupation numbers 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 ( 796 PWs) bands (ev): -5.0144 -5.0130 -0.1913 -0.1313 1.6859 1.7790 2.7302 2.7742 8.1849 8.2157 10.0967 10.1603 11.1073 11.1263 13.1806 13.2353 occupation numbers 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 ( 792 PWs) bands (ev): -4.9040 -4.9021 -0.1772 -0.1038 1.6919 1.8193 2.1204 2.1243 9.3126 9.3162 10.6414 10.7530 10.7557 10.7663 11.0629 11.0699 occupation numbers 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 ( 795 PWs) bands (ev): -5.1996 -5.1986 -0.2083 -0.1573 1.7572 1.8358 3.6179 3.6205 7.8378 7.8430 10.9140 10.9403 11.5401 11.5403 12.5578 12.6218 occupation numbers 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 ( 802 PWs) bands (ev): -5.2307 -5.2298 -0.3412 -0.3048 2.2241 2.2950 3.4007 3.4447 8.6541 8.7166 9.2342 9.2480 11.6887 11.7589 12.6817 12.7165 occupation numbers 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 ( 796 PWs) bands (ev): -5.1146 -5.1133 -0.0743 -0.0043 1.5358 1.6365 3.0511 3.0938 8.6436 8.6875 10.2989 10.3076 11.0403 11.1194 12.8424 12.8610 occupation numbers 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 ( 796 PWs) bands (ev): -5.0144 -5.0130 -0.1913 -0.1313 1.6859 1.7790 2.7302 2.7742 8.1849 8.2157 10.0967 10.1603 11.1073 11.1263 13.1806 13.2353 occupation numbers 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 ( 798 PWs) bands (ev): -4.9680 -4.9666 -0.2592 -0.1985 1.4760 1.5640 3.1600 3.1629 7.2026 7.2122 9.9594 10.0119 13.2332 13.2332 13.4234 13.4611 occupation numbers 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 5.6966 ev ! total energy = -25.56582232 Ry Harris-Foulkes estimate = -25.56582233 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.85552549 Ry hartree contribution = 1.60048437 Ry xc contribution = -14.13850806 Ry ewald contribution = -16.88332412 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlAs.save init_run : 3.86s CPU 20.84s WALL ( 1 calls) electrons : 14.25s CPU 17.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 3.97s WALL ( 1 calls) potinit : 0.43s CPU 2.16s WALL ( 1 calls) Called by electrons: c_bands : 11.20s CPU 12.12s WALL ( 9 calls) sum_band : 2.01s CPU 2.89s WALL ( 9 calls) v_of_rho : 0.23s CPU 1.33s WALL ( 9 calls) v_h : 0.03s CPU 0.04s WALL ( 9 calls) v_xc : 0.19s CPU 0.75s WALL ( 9 calls) newd : 0.15s CPU 0.66s WALL ( 9 calls) mix_rho : 0.53s CPU 1.34s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.40s WALL ( 1235 calls) cegterg : 10.48s CPU 11.04s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.08s WALL ( 585 calls) addusdens : 0.06s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 7.83s CPU 9.22s WALL ( 1788 calls) s_psi : 0.07s CPU 0.18s WALL ( 1788 calls) g_psi : 0.01s CPU 0.01s WALL ( 1138 calls) cdiaghg : 1.14s CPU 1.68s WALL ( 1658 calls) cegterg:over : 0.66s CPU 0.56s WALL ( 1138 calls) cegterg:upda : 0.03s CPU 0.22s WALL ( 1138 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 6.88s CPU 7.65s WALL ( 1788 calls) h_psi:vnl : 0.95s CPU 1.56s WALL ( 1788 calls) add_vuspsi : 0.03s CPU 0.17s WALL ( 1788 calls) General routines calbec : 1.42s CPU 1.41s WALL ( 2373 calls) fft : 0.75s CPU 1.91s WALL ( 273 calls) ffts : 0.03s CPU 0.14s WALL ( 72 calls) fftw : 7.92s CPU 8.66s WALL ( 109736 calls) interpolate : 0.16s CPU 0.31s WALL ( 72 calls) Parallel routines fft_scatter : 6.40s CPU 7.16s WALL ( 110081 calls) PWSCF : 0m22.59s CPU 1m13.50s WALL This run was terminated on: 16:27:10 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=