Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:10:53 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 10 10 3 152 152 27 Max 11 11 4 156 156 31 Sum 499 499 163 7391 7391 1363 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) = 7.2384 a.u. unit-cell volume = 268.1717 (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 = 35.0000 Ry charge density cutoff = 138.0000 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)= 7.238402 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 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 PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 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: 7391 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 16) NL pseudopotentials 0.01 Mb ( 22, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 156) G-vector shells 0.00 Mb ( 82) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 44, 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) Initial potential from superposition of free atoms starting charge 7.99758, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 36.2 secs per-process dynamical memory: 16.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 41.0 secs total energy = -19.17193865 Ry Harris-Foulkes estimate = -19.19666725 Ry estimated scf accuracy < 0.09339962 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.6 secs total energy = -19.17033484 Ry Harris-Foulkes estimate = -19.17728337 Ry estimated scf accuracy < 0.02526728 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 1.8 total cpu time spent up to now is 44.1 secs total energy = -19.17335778 Ry Harris-Foulkes estimate = -19.17360201 Ry estimated scf accuracy < 0.00264831 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.6 total cpu time spent up to now is 45.5 secs total energy = -19.17363244 Ry Harris-Foulkes estimate = -19.17367660 Ry estimated scf accuracy < 0.00010596 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.7 total cpu time spent up to now is 47.6 secs total energy = -19.17366425 Ry Harris-Foulkes estimate = -19.17366821 Ry estimated scf accuracy < 0.00001543 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.9 total cpu time spent up to now is 49.0 secs total energy = -19.17366625 Ry Harris-Foulkes estimate = -19.17366704 Ry estimated scf accuracy < 0.00000147 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 50.4 secs total energy = -19.17366660 Ry Harris-Foulkes estimate = -19.17366660 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -6.4010 -6.4010 5.2048 5.2048 5.2655 5.2655 5.2655 5.2655 8.7452 8.7452 9.8307 9.8307 9.8589 9.8589 9.8589 9.8589 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 ( 932 PWs) bands (ev): -6.2238 -6.2238 4.0132 4.0132 5.0740 5.0740 5.1135 5.1135 9.0939 9.0939 10.1294 10.1294 10.1489 10.1489 10.4457 10.4457 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 ( 935 PWs) bands (ev): -5.7240 -5.7240 2.0266 2.0266 4.7733 4.7733 4.8123 4.8123 8.6732 8.6732 10.4316 10.4316 10.4492 10.4492 12.3339 12.3339 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 ( 938 PWs) bands (ev): -5.0482 -5.0482 0.3427 0.3427 4.5335 4.5335 4.5723 4.5723 8.2924 8.2924 10.2253 10.2253 10.2384 10.2384 13.5134 13.5134 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 ( 960 PWs) bands (ev): -4.6614 -4.6614 -0.3931 -0.3931 4.4466 4.4466 4.4853 4.4853 8.1555 8.1555 10.0757 10.0757 10.0875 10.0875 13.5857 13.5857 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 ( 932 PWs) bands (ev): -6.2238 -6.2238 4.0132 4.0132 5.0740 5.0740 5.1135 5.1135 9.0939 9.0939 10.1294 10.1294 10.1489 10.1489 10.4457 10.4457 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 ( 937 PWs) bands (ev): -6.1644 -6.1644 4.1400 4.1400 4.7440 4.7440 4.7759 4.7759 9.2291 9.2291 9.8228 9.8228 10.6504 10.6504 10.6605 10.6605 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 ( 939 PWs) bands (ev): -5.7698 -5.7697 2.6035 2.6058 4.3788 4.3800 4.4622 4.4646 9.0203 9.0216 10.1484 10.1548 11.0615 11.0628 11.2533 11.2534 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 ( 931 PWs) bands (ev): -5.1362 -5.1358 0.8996 0.9021 4.0062 4.0107 4.1712 4.1718 8.8119 8.8127 10.1992 10.2040 11.1333 11.1333 11.7647 11.7661 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 ( 934 PWs) bands (ev): -4.5927 -4.5919 -0.1752 -0.1722 3.6290 3.6332 4.1895 4.1897 8.7247 8.7253 9.9829 9.9846 10.7503 10.7503 13.4430 13.4510 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 ( 938 PWs) bands (ev): -4.7291 -4.7284 0.0739 0.0771 3.4733 3.4778 4.4247 4.4248 8.9052 8.9074 10.0797 10.0803 10.5822 10.5822 13.5973 13.6071 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 ( 939 PWs) bands (ev): -5.3654 -5.3650 1.4324 1.4361 3.6203 3.6257 4.7901 4.7901 9.2865 9.2903 10.4118 10.4160 10.5994 10.5994 12.1416 12.1493 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 ( 923 PWs) bands (ev): -5.9377 -5.9376 3.0399 3.0442 4.2056 4.2115 5.0999 5.0999 9.6266 9.6353 10.0178 10.0270 10.2907 10.2907 11.3771 11.3823 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 ( 935 PWs) bands (ev): -5.7240 -5.7240 2.0266 2.0266 4.7733 4.7733 4.8123 4.8123 8.6732 8.6732 10.4316 10.4316 10.4492 10.4492 12.3339 12.3339 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 ( 939 PWs) bands (ev): -5.7698 -5.7697 2.6035 2.6058 4.3788 4.3800 4.4622 4.4646 9.0203 9.0216 10.1484 10.1548 11.0615 11.0628 11.2533 11.2534 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 ( 950 PWs) bands (ev): -5.4912 -5.4912 2.3415 2.3415 3.9107 3.9107 3.9347 3.9347 8.1218 8.1218 9.3641 9.3641 12.4224 12.4224 12.4258 12.4258 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 ( 940 PWs) bands (ev): -4.9545 -4.9541 1.2288 1.2326 3.3024 3.3075 3.6542 3.6545 8.0049 8.0072 9.2583 9.2641 12.4310 12.4311 12.8327 12.8327 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 ( 938 PWs) bands (ev): -4.3912 -4.3900 0.2655 0.2721 2.5158 2.5231 3.6583 3.6584 8.0390 8.0404 10.6054 10.6141 12.2667 12.2681 12.4362 12.4363 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 ( 943 PWs) bands (ev): -4.3015 -4.2999 0.1552 0.1645 2.0712 2.0809 3.9307 3.9308 8.3829 8.3830 11.4913 11.4943 12.0201 12.0201 13.0218 13.0357 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 ( 931 PWs) bands (ev): -4.7918 -4.7908 0.8401 0.8497 2.3388 2.3496 4.3847 4.3848 9.0552 9.0567 11.4126 11.4249 11.5155 11.5157 11.9787 12.0000 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 ( 939 PWs) bands (ev): -5.3654 -5.3650 1.4324 1.4361 3.6203 3.6257 4.7901 4.7901 9.2865 9.2903 10.4118 10.4160 10.5994 10.5994 12.1416 12.1493 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 ( 938 PWs) bands (ev): -5.0482 -5.0482 0.3427 0.3427 4.5335 4.5335 4.5723 4.5723 8.2924 8.2924 10.2253 10.2253 10.2384 10.2384 13.5134 13.5134 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 ( 931 PWs) bands (ev): -5.1362 -5.1358 0.8996 0.9021 4.0062 4.0107 4.1712 4.1718 8.8119 8.8127 10.1992 10.2040 11.1333 11.1333 11.7647 11.7661 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 ( 940 PWs) bands (ev): -4.9545 -4.9541 1.2288 1.2326 3.3024 3.3075 3.6542 3.6545 8.0049 8.0072 9.2583 9.2641 12.4310 12.4311 12.8327 12.8327 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 ( 942 PWs) bands (ev): -4.5513 -4.5513 0.6804 0.6804 3.2973 3.2973 3.3172 3.3172 7.1784 7.1784 8.1161 8.1161 14.5477 14.5477 14.5569 14.5569 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 ( 945 PWs) bands (ev): -4.1191 -4.1180 0.1317 0.1365 2.5859 2.5911 3.2409 3.2410 7.2717 7.2743 8.5473 8.5527 14.6729 14.6732 14.6868 14.6881 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 ( 937 PWs) bands (ev): -4.0054 -4.0034 0.1453 0.1571 1.7214 1.7330 3.4693 3.4694 7.6682 7.6696 10.4077 10.4148 13.8118 13.8118 14.1207 14.1292 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 ( 943 PWs) bands (ev): -4.3015 -4.2999 0.1552 0.1645 2.0712 2.0809 3.9307 3.9308 8.3829 8.3830 11.4913 11.4943 12.0201 12.0201 13.0218 13.0357 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 ( 938 PWs) bands (ev): -4.7291 -4.7284 0.0739 0.0771 3.4733 3.4778 4.4247 4.4248 8.9052 8.9074 10.0797 10.0803 10.5822 10.5822 13.5973 13.6071 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 ( 960 PWs) bands (ev): -4.6614 -4.6614 -0.3931 -0.3931 4.4466 4.4466 4.4853 4.4853 8.1555 8.1555 10.0757 10.0757 10.0875 10.0875 13.5857 13.5857 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 ( 934 PWs) bands (ev): -4.5927 -4.5919 -0.1752 -0.1722 3.6290 3.6332 4.1895 4.1897 8.7247 8.7253 9.9829 9.9846 10.7503 10.7503 13.4430 13.4510 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 ( 938 PWs) bands (ev): -4.3912 -4.3900 0.2655 0.2721 2.5158 2.5231 3.6583 3.6584 8.0390 8.0404 10.6054 10.6141 12.2667 12.2681 12.4362 12.4363 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 ( 945 PWs) bands (ev): -4.1191 -4.1180 0.1317 0.1365 2.5859 2.5911 3.2409 3.2410 7.2717 7.2743 8.5473 8.5527 14.6729 14.6732 14.6868 14.6881 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 ( 934 PWs) bands (ev): -3.9736 -3.9736 -0.1458 -0.1458 3.0801 3.0801 3.0988 3.0988 6.7843 6.7843 7.7189 7.7189 16.5115 16.5115 16.5256 16.5256 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 ( 939 PWs) bands (ev): -5.7698 -5.7697 2.6035 2.6058 4.3788 4.3800 4.4622 4.4646 9.0203 9.0216 10.1484 10.1548 11.0615 11.0628 11.2533 11.2534 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 ( 923 PWs) bands (ev): -5.9377 -5.9376 3.0399 3.0442 4.2056 4.2115 5.0999 5.0999 9.6266 9.6353 10.0178 10.0270 10.2907 10.2907 11.3771 11.3823 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 ( 942 PWs) bands (ev): -5.3004 -5.3000 1.7087 1.7144 3.2958 3.3045 4.3085 4.3133 9.1310 9.1361 10.1627 10.1709 10.7343 10.7401 12.1456 12.1518 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 ( 936 PWs) bands (ev): -4.6803 -4.6793 0.5627 0.5692 2.7230 2.7316 3.9132 3.9174 9.2289 9.2374 10.0981 10.1045 11.3570 11.3668 12.4373 12.4437 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 ( 948 PWs) bands (ev): -4.3376 -4.3362 -0.0198 -0.0132 2.5900 2.5981 3.7197 3.7234 9.2235 9.2345 9.8249 9.8337 12.2195 12.2272 13.0396 13.0489 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 ( 931 PWs) bands (ev): -5.1362 -5.1358 0.8996 0.9021 4.0062 4.0107 4.1712 4.1718 8.8119 8.8127 10.1992 10.2040 11.1333 11.1333 11.7647 11.7661 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 ( 939 PWs) bands (ev): -5.3654 -5.3650 1.4324 1.4361 3.6203 3.6257 4.7901 4.7901 9.2865 9.2903 10.4118 10.4160 10.5994 10.5994 12.1416 12.1493 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 ( 942 PWs) bands (ev): -5.3004 -5.3000 1.7087 1.7144 3.2958 3.3045 4.3085 4.3133 9.1310 9.1361 10.1627 10.1709 10.7343 10.7401 12.1456 12.1518 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 ( 940 PWs) bands (ev): -4.9545 -4.9541 1.2288 1.2326 3.3024 3.3075 3.6542 3.6545 8.0049 8.0072 9.2583 9.2641 12.4310 12.4311 12.8327 12.8327 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 ( 944 PWs) bands (ev): -4.4418 -4.4408 0.5811 0.5876 2.6706 2.6826 3.1966 3.2053 8.2421 8.2465 9.1855 9.1932 12.2136 12.2154 14.4882 14.4955 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 ( 937 PWs) bands (ev): -4.0678 -4.0658 0.2188 0.2302 1.9669 1.9794 3.0264 3.0304 8.6433 8.6469 10.5488 10.5577 11.8366 11.8407 13.7323 13.7382 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 ( 938 PWs) bands (ev): -4.1976 -4.1957 0.3569 0.3704 1.8076 1.8220 3.3614 3.3652 9.1142 9.1202 10.9347 10.9420 11.5720 11.5866 13.2857 13.2866 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 ( 936 PWs) bands (ev): -4.6803 -4.6793 0.5627 0.5692 2.7230 2.7316 3.9132 3.9174 9.2289 9.2374 10.0981 10.1045 11.3570 11.3668 12.4373 12.4437 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 ( 934 PWs) bands (ev): -4.5927 -4.5919 -0.1752 -0.1722 3.6290 3.6332 4.1895 4.1897 8.7247 8.7253 9.9829 9.9846 10.7503 10.7503 13.4430 13.4510 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 ( 938 PWs) bands (ev): -4.7291 -4.7284 0.0739 0.0771 3.4733 3.4778 4.4247 4.4248 8.9052 8.9074 10.0797 10.0803 10.5822 10.5822 13.5973 13.6071 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 ( 936 PWs) bands (ev): -4.6803 -4.6793 0.5627 0.5692 2.7230 2.7316 3.9132 3.9174 9.2289 9.2374 10.0981 10.1045 11.3570 11.3668 12.4373 12.4437 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 ( 944 PWs) bands (ev): -4.4418 -4.4408 0.5811 0.5876 2.6706 2.6826 3.1966 3.2053 8.2421 8.2465 9.1855 9.1932 12.2136 12.2154 14.4882 14.4955 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 ( 945 PWs) bands (ev): -4.1191 -4.1180 0.1317 0.1365 2.5859 2.5911 3.2409 3.2410 7.2717 7.2743 8.5473 8.5527 14.6729 14.6732 14.6868 14.6881 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 ( 946 PWs) bands (ev): -3.9480 -3.9463 0.0236 0.0308 2.5169 2.5307 2.6706 2.6763 7.8864 7.8894 8.8609 8.8681 14.0123 14.0195 14.3955 14.4080 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 ( 937 PWs) bands (ev): -4.0678 -4.0658 0.2188 0.2302 1.9669 1.9794 3.0264 3.0304 8.6433 8.6469 10.5488 10.5577 11.8366 11.8407 13.7323 13.7382 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 ( 948 PWs) bands (ev): -4.3376 -4.3362 -0.0198 -0.0132 2.5900 2.5981 3.7197 3.7234 9.2235 9.2345 9.8249 9.8337 12.2195 12.2272 13.0396 13.0489 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 ( 938 PWs) bands (ev): -4.3912 -4.3900 0.2655 0.2721 2.5158 2.5231 3.6583 3.6584 8.0390 8.0404 10.6054 10.6141 12.2667 12.2681 12.4362 12.4363 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 ( 936 PWs) bands (ev): -4.6803 -4.6793 0.5627 0.5692 2.7230 2.7316 3.9132 3.9174 9.2289 9.2374 10.0981 10.1045 11.3570 11.3668 12.4373 12.4437 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 ( 931 PWs) bands (ev): -4.7918 -4.7908 0.8401 0.8497 2.3388 2.3496 4.3847 4.3848 9.0552 9.0567 11.4126 11.4249 11.5155 11.5157 11.9787 12.0000 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 ( 937 PWs) bands (ev): -4.0678 -4.0658 0.2188 0.2302 1.9669 1.9794 3.0264 3.0304 8.6433 8.6469 10.5488 10.5577 11.8366 11.8407 13.7323 13.7382 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 ( 932 PWs) bands (ev): -3.9213 -3.9189 0.2580 0.2727 1.9695 1.9918 2.3468 2.3542 9.5806 9.5809 11.3001 11.3211 11.4184 11.4204 11.7059 11.7172 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 ( 943 PWs) bands (ev): -4.3015 -4.2999 0.1552 0.1645 2.0712 2.0809 3.9307 3.9308 8.3829 8.3830 11.4913 11.4943 12.0201 12.0201 13.0218 13.0357 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 ( 948 PWs) bands (ev): -4.3376 -4.3362 -0.0198 -0.0132 2.5900 2.5981 3.7197 3.7234 9.2235 9.2345 9.8249 9.8337 12.2196 12.2272 13.0396 13.0489 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 ( 938 PWs) bands (ev): -4.1976 -4.1957 0.3569 0.3704 1.8076 1.8220 3.3614 3.3652 9.1142 9.1202 10.9347 10.9420 11.5720 11.5866 13.2857 13.2866 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 ( 937 PWs) bands (ev): -4.0678 -4.0658 0.2188 0.2302 1.9669 1.9794 3.0264 3.0304 8.6433 8.6469 10.5488 10.5577 11.8366 11.8407 13.7323 13.7382 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 ( 937 PWs) bands (ev): -4.0054 -4.0034 0.1453 0.1571 1.7214 1.7330 3.4693 3.4694 7.6682 7.6696 10.4077 10.4148 13.8118 13.8118 14.1207 14.1292 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 6.4986 ev ! total energy = -19.17366662 Ry Harris-Foulkes estimate = -19.17366662 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.60412337 Ry hartree contribution = 1.81493099 Ry xc contribution = -7.01436616 Ry ewald contribution = -17.57835481 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlP.save init_run : 6.64s CPU 16.99s WALL ( 1 calls) electrons : 13.58s CPU 15.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 3.02s WALL ( 1 calls) potinit : 0.10s CPU 1.15s WALL ( 1 calls) Called by electrons: c_bands : 11.23s CPU 11.61s WALL ( 8 calls) sum_band : 1.74s CPU 2.13s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.58s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.03s CPU 0.35s WALL ( 9 calls) newd : 0.50s CPU 0.65s WALL ( 9 calls) mix_rho : 0.40s CPU 1.11s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 1105 calls) cegterg : 10.61s CPU 10.80s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.08s WALL ( 520 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 7.25s CPU 8.59s WALL ( 1833 calls) s_psi : 0.06s CPU 0.23s WALL ( 1833 calls) g_psi : 0.01s CPU 0.01s WALL ( 1248 calls) cdiaghg : 1.46s CPU 1.73s WALL ( 1768 calls) cegterg:over : 0.69s CPU 0.59s WALL ( 1248 calls) cegterg:upda : 0.02s CPU 0.05s WALL ( 1248 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 522 calls) Called by h_psi: h_psi:vloc : 6.27s CPU 6.91s WALL ( 1833 calls) h_psi:vnl : 0.98s CPU 1.66s WALL ( 1833 calls) add_vuspsi : 0.03s CPU 0.12s WALL ( 1833 calls) General routines calbec : 1.37s CPU 1.57s WALL ( 2353 calls) fft : 0.43s CPU 1.26s WALL ( 167 calls) fftw : 7.28s CPU 8.04s WALL ( 102916 calls) Parallel routines fft_scatter : 5.83s CPU 6.23s WALL ( 103083 calls) PWSCF : 25.61s CPU 55.31s WALL This run was terminated on: 17:11:47 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=