Program PWSCF v.5.1.1 starts on 19Jul2015 at 11:29:45 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 14 4 398 246 41 Max 20 15 5 403 261 46 Sum 955 685 211 19195 12039 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.5524 a.u. unit-cell volume = 304.6092 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 7.552418 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ga 13.00 69.72300 Ga( 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: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12039 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.03 Mb ( 38, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 398) G-vector shells 0.00 Mb ( 167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99706, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 37.0 secs per-process dynamical memory: 27.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.8 total cpu time spent up to now is 45.4 secs total energy = -191.51601097 Ry Harris-Foulkes estimate = -191.52767573 Ry estimated scf accuracy < 0.04701276 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.3 secs total energy = -191.51635660 Ry Harris-Foulkes estimate = -191.51862506 Ry estimated scf accuracy < 0.01325215 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.2 total cpu time spent up to now is 51.0 secs total energy = -191.51692953 Ry Harris-Foulkes estimate = -191.51711103 Ry estimated scf accuracy < 0.00240307 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.5 total cpu time spent up to now is 53.6 secs total energy = -191.51699519 Ry Harris-Foulkes estimate = -191.51699915 Ry estimated scf accuracy < 0.00008768 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 2.7 total cpu time spent up to now is 56.7 secs total energy = -191.51700451 Ry Harris-Foulkes estimate = -191.51700590 Ry estimated scf accuracy < 0.00000485 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs total energy = -191.51700575 Ry Harris-Foulkes estimate = -191.51700587 Ry estimated scf accuracy < 0.00000158 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs total energy = -191.51700607 Ry Harris-Foulkes estimate = -191.51700607 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -8.2699 -8.2699 -8.2699 -8.2699 -7.8453 -7.8453 -7.7918 -7.7918 -7.7918 -7.7918 -6.0026 -6.0026 6.5063 6.5063 6.8416 6.8416 6.8416 6.8416 7.2682 7.2682 10.3342 10.3342 10.5280 10.5280 10.5280 10.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1468 PWs) bands (ev): -8.2734 -8.2734 -8.2713 -8.2669 -7.8479 -7.8479 -7.7964 -7.7964 -7.7916 -7.7867 -5.8191 -5.8191 4.7633 4.7633 6.3862 6.3862 6.6001 6.6032 8.3356 8.3356 10.7409 10.7409 10.8820 10.8833 10.9429 10.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1489 PWs) bands (ev): -8.2820 -8.2820 -8.2704 -8.2642 -7.8526 -7.8526 -7.8053 -7.8053 -7.7860 -7.7791 -5.3076 -5.3076 2.5886 2.5886 5.9452 5.9452 6.1539 6.1576 8.1868 8.1868 11.2702 11.2702 11.3984 11.4013 12.7075 12.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1498 PWs) bands (ev): -8.2908 -8.2908 -8.2679 -8.2635 -7.8553 -7.8553 -7.8120 -7.8120 -7.7780 -7.7731 -4.6229 -4.6229 0.8396 0.8396 5.6066 5.6066 5.8127 5.8152 7.8567 7.8567 11.3669 11.3669 11.4696 11.4711 14.4165 14.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1502 PWs) bands (ev): -8.2946 -8.2946 -8.2651 -8.2651 -7.8560 -7.8560 -7.8144 -7.8144 -7.7726 -7.7726 -4.2326 -4.2326 0.0857 0.0857 5.4848 5.4848 5.6915 5.6915 7.7313 7.7313 11.3190 11.3190 11.4112 11.4112 14.5479 14.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1468 PWs) bands (ev): -8.2734 -8.2734 -8.2713 -8.2669 -7.8479 -7.8479 -7.7964 -7.7964 -7.7916 -7.7867 -5.8191 -5.8191 4.7633 4.7633 6.3862 6.3862 6.6001 6.6032 8.3356 8.3356 10.7409 10.7409 10.8820 10.8833 10.9429 10.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1483 PWs) bands (ev): -8.2770 -8.2770 -8.2664 -8.2664 -7.8493 -7.8493 -7.7942 -7.7942 -7.7911 -7.7911 -5.7582 -5.7582 4.7358 4.7358 5.9926 5.9926 6.1502 6.1502 9.1020 9.1020 9.8276 9.8276 11.4045 11.4045 11.4636 11.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1494 PWs) bands (ev): -8.2895 -8.2802 -8.2658 -8.2611 -7.8620 -7.8463 -7.8008 -7.7981 -7.7880 -7.7840 -5.3555 -5.3534 3.0890 3.1051 5.4694 5.5169 5.6396 5.6536 9.2400 9.2945 10.1634 10.1842 12.1671 12.1773 12.2777 12.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1488 PWs) bands (ev): -8.3035 -8.2832 -8.2640 -8.2578 -7.8749 -7.8402 -7.8094 -7.8035 -7.7801 -7.7770 -4.7122 -4.7088 1.3320 1.3489 4.9206 4.9653 5.3008 5.3113 8.9705 9.0031 10.8937 10.9078 12.3121 12.3149 12.9507 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1495 PWs) bands (ev): -8.3117 -8.2855 -8.2619 -8.2570 -7.8816 -7.8343 -7.8166 -7.8062 -7.7742 -7.7738 -4.1600 -4.1570 0.2323 0.2508 4.5023 4.5409 5.2857 5.2899 8.7861 8.8158 11.0671 11.0751 12.0420 12.0429 14.4915 14.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1500 PWs) bands (ev): -8.3102 -8.2851 -8.2606 -8.2584 -7.8811 -7.8335 -7.8176 -7.8056 -7.7761 -7.7736 -4.2990 -4.2954 0.4864 0.5064 4.3666 4.4064 5.5513 5.5526 8.8185 8.8517 11.2848 11.2853 11.7905 11.7907 14.5015 14.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1501 PWs) bands (ev): -8.2994 -8.2823 -8.2615 -8.2613 -7.8734 -7.8386 -7.8110 -7.8020 -7.7825 -7.7782 -4.9450 -4.9409 1.8770 1.9005 4.5931 4.6402 6.0117 6.0119 9.0263 9.0709 11.4370 11.4504 11.5204 11.5314 12.8720 12.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1498 PWs) bands (ev): -8.2842 -8.2780 -8.2665 -8.2641 -7.8595 -7.8439 -7.8026 -7.7978 -7.7891 -7.7841 -5.5267 -5.5243 3.5773 3.6036 5.3293 5.3838 6.4553 6.4568 9.0057 9.0647 10.7818 10.8344 10.9510 10.9553 12.1360 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1489 PWs) bands (ev): -8.2820 -8.2820 -8.2704 -8.2642 -7.8526 -7.8526 -7.8053 -7.8053 -7.7860 -7.7791 -5.3076 -5.3076 2.5886 2.5886 5.9452 5.9452 6.1539 6.1576 8.1868 8.1868 11.2702 11.2702 11.3984 11.4013 12.7075 12.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1494 PWs) bands (ev): -8.2895 -8.2802 -8.2658 -8.2611 -7.8620 -7.8463 -7.8008 -7.7981 -7.7880 -7.7840 -5.3555 -5.3534 3.0890 3.1051 5.4694 5.5169 5.6396 5.6536 9.2400 9.2945 10.1634 10.1842 12.1671 12.1773 12.2777 12.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1491 PWs) bands (ev): -8.2924 -8.2924 -8.2586 -8.2586 -7.8586 -7.8586 -7.7917 -7.7917 -7.7890 -7.7890 -5.0717 -5.0717 2.6394 2.6394 4.9818 4.9818 5.0918 5.0918 8.7060 8.7060 10.0089 10.0089 13.3506 13.3506 13.3739 13.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1502 PWs) bands (ev): -8.3098 -8.2911 -8.2574 -8.2521 -7.8785 -7.8470 -7.7958 -7.7945 -7.7840 -7.7801 -4.5258 -4.5229 1.4508 1.4724 4.2813 4.3249 4.7091 4.7185 8.8352 8.8445 10.0473 10.0759 13.1741 13.1878 13.9548 13.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1498 PWs) bands (ev): -8.3224 -8.2887 -8.2562 -8.2467 -7.8946 -7.8351 -7.8013 -7.7983 -7.7795 -7.7746 -3.9442 -3.9412 0.4347 0.4708 3.4621 3.5126 4.6900 4.6930 8.9239 8.9322 11.4003 11.4843 12.9554 13.0138 13.7083 13.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1503 PWs) bands (ev): -8.3249 -8.2869 -8.2560 -8.2449 -7.9002 -7.8263 -7.8112 -7.7991 -7.7772 -7.7741 -3.8510 -3.8479 0.3012 0.3477 3.0439 3.1026 4.9866 4.9872 9.1282 9.1443 12.1506 12.2306 13.1900 13.1933 14.1061 14.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1506 PWs) bands (ev): -8.3163 -8.2851 -8.2578 -8.2500 -7.8924 -7.8266 -7.8158 -7.7993 -7.7785 -7.7768 -4.3603 -4.3550 1.0596 1.1060 3.3268 3.3905 5.5092 5.5097 9.4468 9.4810 12.2826 12.4016 12.4161 12.4218 12.5435 12.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1501 PWs) bands (ev): -8.2994 -8.2823 -8.2615 -8.2613 -7.8734 -7.8386 -7.8110 -7.8020 -7.7825 -7.7782 -4.9450 -4.9409 1.8770 1.9005 4.5931 4.6402 6.0117 6.0119 9.0263 9.0709 11.4370 11.4504 11.5204 11.5314 12.8720 12.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1498 PWs) bands (ev): -8.2908 -8.2908 -8.2679 -8.2635 -7.8553 -7.8553 -7.8120 -7.8120 -7.7780 -7.7731 -4.6229 -4.6229 0.8396 0.8396 5.6066 5.6066 5.8127 5.8152 7.8567 7.8567 11.3669 11.3669 11.4696 11.4711 14.4165 14.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1488 PWs) bands (ev): -8.3035 -8.2832 -8.2640 -8.2578 -7.8749 -7.8402 -7.8094 -7.8035 -7.7801 -7.7770 -4.7122 -4.7088 1.3320 1.3489 4.9206 4.9653 5.3008 5.3113 8.9705 9.0031 10.8937 10.9078 12.3121 12.3149 12.9507 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1502 PWs) bands (ev): -8.3098 -8.2911 -8.2574 -8.2521 -7.8785 -7.8470 -7.7958 -7.7945 -7.7840 -7.7801 -4.5258 -4.5229 1.4508 1.4724 4.2813 4.3249 4.7091 4.7185 8.8352 8.8445 10.0473 10.0759 13.1741 13.1878 13.9549 13.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1512 PWs) bands (ev): -8.3072 -8.3072 -8.2515 -8.2515 -7.8654 -7.8654 -7.7915 -7.7915 -7.7793 -7.7793 -4.1081 -4.1081 0.8152 0.8152 4.2621 4.2621 4.3517 4.3517 8.1822 8.1822 9.0205 9.0205 15.4658 15.4658 15.5340 15.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1505 PWs) bands (ev): -8.3227 -8.2990 -8.2518 -8.2460 -7.8870 -7.8478 -7.7941 -7.7876 -7.7833 -7.7726 -3.6501 -3.6493 0.1641 0.1892 3.5901 3.6285 4.2218 4.2274 8.4256 8.4285 9.3789 9.4090 15.2351 15.2583 15.7524 15.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1514 PWs) bands (ev): -8.3294 -8.2913 -8.2530 -8.2418 -7.9018 -7.8342 -7.7960 -7.7957 -7.7817 -7.7723 -3.5272 -3.5269 0.0669 0.1165 2.8346 2.8926 4.4707 4.4725 8.6825 8.6865 11.3389 11.4029 14.6951 14.7178 14.8385 14.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1503 PWs) bands (ev): -8.3249 -8.2869 -8.2560 -8.2449 -7.9002 -7.8263 -7.8112 -7.7991 -7.7772 -7.7741 -3.8510 -3.8479 0.3012 0.3477 3.0439 3.1026 4.9866 4.9872 9.1282 9.1443 12.1506 12.2306 13.1900 13.1933 14.1061 14.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1500 PWs) bands (ev): -8.3102 -8.2851 -8.2606 -8.2584 -7.8811 -7.8335 -7.8176 -7.8056 -7.7761 -7.7736 -4.2990 -4.2954 0.4864 0.5064 4.3666 4.4064 5.5513 5.5526 8.8185 8.8517 11.2848 11.2853 11.7905 11.7907 14.5015 14.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1502 PWs) bands (ev): -8.2946 -8.2946 -8.2651 -8.2651 -7.8560 -7.8560 -7.8144 -7.8144 -7.7726 -7.7726 -4.2326 -4.2326 0.0857 0.0857 5.4848 5.4848 5.6915 5.6915 7.7313 7.7313 11.3190 11.3190 11.4112 11.4112 14.5479 14.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1495 PWs) bands (ev): -8.3117 -8.2855 -8.2619 -8.2570 -7.8816 -7.8343 -7.8166 -7.8062 -7.7742 -7.7738 -4.1600 -4.1570 0.2323 0.2508 4.5023 4.5409 5.2857 5.2899 8.7861 8.8158 11.0671 11.0751 12.0420 12.0429 14.4915 14.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1498 PWs) bands (ev): -8.3224 -8.2887 -8.2562 -8.2467 -7.8946 -7.8351 -7.8013 -7.7983 -7.7795 -7.7746 -3.9442 -3.9412 0.4347 0.4708 3.4621 3.5126 4.6900 4.6930 8.9239 8.9322 11.4003 11.4843 12.9554 13.0138 13.7083 13.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1505 PWs) bands (ev): -8.3227 -8.2990 -8.2518 -8.2460 -7.8870 -7.8478 -7.7941 -7.7876 -7.7833 -7.7726 -3.6501 -3.6493 0.1641 0.1892 3.5901 3.6285 4.2218 4.2274 8.4256 8.4285 9.3789 9.4090 15.2351 15.2583 15.7524 15.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1524 PWs) bands (ev): -8.3131 -8.3131 -8.2488 -8.2488 -7.8674 -7.8674 -7.7914 -7.7914 -7.7745 -7.7745 -3.4909 -3.4909 -0.0946 -0.0946 4.0088 4.0088 4.0929 4.0929 8.1874 8.1874 8.3725 8.3725 16.9077 16.9077 16.9645 16.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1494 PWs) bands (ev): -8.2895 -8.2802 -8.2658 -8.2611 -7.8620 -7.8463 -7.8008 -7.7981 -7.7880 -7.7840 -5.3555 -5.3534 3.0890 3.1051 5.4694 5.5169 5.6396 5.6536 9.2400 9.2945 10.1634 10.1842 12.1671 12.1773 12.2777 12.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1498 PWs) bands (ev): -8.2842 -8.2780 -8.2665 -8.2641 -7.8595 -7.8439 -7.8026 -7.7978 -7.7891 -7.7841 -5.5267 -5.5243 3.5773 3.6036 5.3293 5.3838 6.4553 6.4568 9.0057 9.0647 10.7818 10.8344 10.9510 10.9553 12.1360 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1502 PWs) bands (ev): -8.3039 -8.2841 -8.2609 -8.2558 -7.8772 -7.8406 -7.8038 -7.7975 -7.7828 -7.7820 -4.8790 -4.8749 2.0312 2.0619 4.2939 4.3555 5.4113 5.4514 9.7219 9.8315 10.2347 10.2975 12.0827 12.1150 13.0635 13.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1502 PWs) bands (ev): -8.3178 -8.2856 -8.2577 -8.2502 -7.8920 -7.8308 -7.8100 -7.7993 -7.7778 -7.7770 -4.2456 -4.2412 0.8170 0.8528 3.6414 3.6999 4.9781 5.0100 9.7859 9.8500 10.9187 10.9495 12.2417 12.3059 13.6435 13.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1514 PWs) bands (ev): -8.3232 -8.2860 -8.2567 -8.2481 -7.8977 -7.8245 -7.8148 -7.8003 -7.7756 -7.7750 -3.8908 -3.8877 0.2191 0.2562 3.4690 3.5242 4.7784 4.8056 9.7332 9.7903 10.8906 10.9119 13.0370 13.1336 14.4273 14.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1488 PWs) bands (ev): -8.3035 -8.2832 -8.2640 -8.2578 -7.8749 -7.8402 -7.8094 -7.8035 -7.7801 -7.7770 -4.7122 -4.7088 1.3320 1.3489 4.9206 4.9653 5.3008 5.3113 8.9705 9.0031 10.8937 10.9078 12.3121 12.3149 12.9507 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1501 PWs) bands (ev): -8.2994 -8.2823 -8.2615 -8.2613 -7.8734 -7.8386 -7.8110 -7.8020 -7.7825 -7.7782 -4.9450 -4.9409 1.8770 1.9005 4.5931 4.6402 6.0117 6.0119 9.0263 9.0709 11.4370 11.4504 11.5204 11.5314 12.8720 12.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1502 PWs) bands (ev): -8.3039 -8.2841 -8.2609 -8.2558 -7.8772 -7.8406 -7.8038 -7.7975 -7.7828 -7.7820 -4.8790 -4.8749 2.0312 2.0619 4.2939 4.3555 5.4113 5.4514 9.7219 9.8315 10.2347 10.2975 12.0827 12.1150 13.0635 13.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1502 PWs) bands (ev): -8.3098 -8.2911 -8.2574 -8.2521 -7.8785 -7.8470 -7.7958 -7.7945 -7.7840 -7.7801 -4.5258 -4.5229 1.4508 1.4724 4.2813 4.3249 4.7091 4.7185 8.8352 8.8445 10.0473 10.0759 13.1741 13.1878 13.9548 13.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1502 PWs) bands (ev): -8.3216 -8.2916 -8.2537 -8.2474 -7.8918 -7.8396 -7.7964 -7.7933 -7.7830 -7.7753 -3.9949 -3.9921 0.6620 0.6950 3.6448 3.7156 4.2267 4.2796 9.3564 9.3849 9.9165 9.9509 13.0210 13.0399 15.4162 15.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1504 PWs) bands (ev): -8.3301 -8.2887 -8.2520 -8.2430 -7.9051 -7.8278 -7.8015 -7.7954 -7.7799 -7.7740 -3.5956 -3.5946 0.1658 0.2156 3.0275 3.0923 4.0605 4.0885 9.7104 9.7427 11.4012 11.4851 12.6170 12.6781 14.5943 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1507 PWs) bands (ev): -8.3287 -8.2868 -8.2533 -8.2432 -7.9056 -7.8219 -7.8101 -7.7966 -7.7772 -7.7759 -3.7373 -3.7350 0.3331 0.3878 2.8825 2.9514 4.4022 4.4299 10.0431 10.0964 11.9588 12.0072 12.1177 12.2249 14.4671 14.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1502 PWs) bands (ev): -8.3178 -8.2856 -8.2577 -8.2502 -7.8920 -7.8308 -7.8100 -7.7993 -7.7778 -7.7770 -4.2456 -4.2412 0.8170 0.8528 3.6414 3.6999 4.9781 5.0100 9.7859 9.8500 10.9187 10.9495 12.2417 12.3059 13.6435 13.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1495 PWs) bands (ev): -8.3117 -8.2855 -8.2619 -8.2570 -7.8816 -7.8343 -7.8166 -7.8062 -7.7742 -7.7738 -4.1600 -4.1570 0.2323 0.2508 4.5023 4.5409 5.2857 5.2899 8.7861 8.8158 11.0671 11.0751 12.0420 12.0429 14.4915 14.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1500 PWs) bands (ev): -8.3102 -8.2851 -8.2606 -8.2584 -7.8811 -7.8335 -7.8176 -7.8056 -7.7761 -7.7736 -4.2990 -4.2954 0.4864 0.5064 4.3666 4.4064 5.5513 5.5526 8.8185 8.8517 11.2848 11.2853 11.7905 11.7907 14.5015 14.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1502 PWs) bands (ev): -8.3178 -8.2856 -8.2577 -8.2502 -7.8920 -7.8308 -7.8100 -7.7993 -7.7778 -7.7770 -4.2456 -4.2412 0.8170 0.8529 3.6414 3.6999 4.9781 5.0100 9.7859 9.8500 10.9187 10.9495 12.2417 12.3059 13.6435 13.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1502 PWs) bands (ev): -8.3216 -8.2916 -8.2537 -8.2474 -7.8918 -7.8396 -7.7964 -7.7933 -7.7830 -7.7753 -3.9949 -3.9921 0.6620 0.6950 3.6448 3.7156 4.2267 4.2796 9.3564 9.3849 9.9165 9.9509 13.0210 13.0399 15.4162 15.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1505 PWs) bands (ev): -8.3227 -8.2990 -8.2518 -8.2460 -7.8870 -7.8478 -7.7941 -7.7876 -7.7833 -7.7726 -3.6501 -3.6493 0.1641 0.1892 3.5901 3.6285 4.2218 4.2274 8.4256 8.4285 9.3789 9.4090 15.2351 15.2583 15.7524 15.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1514 PWs) bands (ev): -8.3284 -8.2951 -8.2505 -8.2444 -7.8969 -7.8394 -7.7947 -7.7876 -7.7850 -7.7718 -3.4619 -3.4616 -0.0259 0.0100 3.5267 3.6205 3.6746 3.7049 9.2716 9.3064 9.4470 9.5159 14.8823 14.9440 15.0580 15.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1504 PWs) bands (ev): -8.3301 -8.2887 -8.2520 -8.2430 -7.9051 -7.8278 -7.8015 -7.7954 -7.7799 -7.7740 -3.5956 -3.5946 0.1658 0.2156 3.0275 3.0923 4.0605 4.0885 9.7104 9.7427 11.4012 11.4851 12.6170 12.6781 14.5943 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1514 PWs) bands (ev): -8.3232 -8.2860 -8.2567 -8.2481 -7.8977 -7.8245 -7.8148 -7.8003 -7.7756 -7.7750 -3.8908 -3.8877 0.2191 0.2562 3.4690 3.5242 4.7784 4.8056 9.7332 9.7903 10.8906 10.9119 13.0370 13.1336 14.4273 14.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1498 PWs) bands (ev): -8.3224 -8.2887 -8.2562 -8.2467 -7.8946 -7.8351 -7.8013 -7.7983 -7.7795 -7.7746 -3.9442 -3.9412 0.4347 0.4708 3.4621 3.5126 4.6900 4.6930 8.9239 8.9322 11.4003 11.4843 12.9554 13.0138 13.7083 13.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1502 PWs) bands (ev): -8.3178 -8.2856 -8.2577 -8.2502 -7.8920 -7.8308 -7.8100 -7.7993 -7.7778 -7.7770 -4.2456 -4.2412 0.8170 0.8529 3.6414 3.6999 4.9781 5.0100 9.7859 9.8500 10.9187 10.9495 12.2417 12.3059 13.6435 13.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1506 PWs) bands (ev): -8.3163 -8.2851 -8.2578 -8.2500 -7.8924 -7.8266 -7.8158 -7.7993 -7.7785 -7.7768 -4.3603 -4.3550 1.0596 1.1060 3.3268 3.3905 5.5092 5.5097 9.4468 9.4810 12.2826 12.4016 12.4161 12.4218 12.5435 12.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1504 PWs) bands (ev): -8.3301 -8.2887 -8.2520 -8.2430 -7.9051 -7.8278 -7.8015 -7.7954 -7.7799 -7.7740 -3.5956 -3.5946 0.1658 0.2156 3.0275 3.0923 4.0605 4.0885 9.7104 9.7427 11.4012 11.4851 12.6170 12.6781 14.5943 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1480 PWs) bands (ev): -8.3338 -8.2875 -8.2490 -8.2422 -7.9114 -7.8194 -7.8050 -7.7945 -7.7778 -7.7759 -3.4322 -3.4315 0.0617 0.1186 3.1259 3.2477 3.3640 3.4045 11.2396 11.4329 11.4541 11.4890 12.1229 12.2243 12.7796 12.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1503 PWs) bands (ev): -8.3249 -8.2869 -8.2560 -8.2449 -7.9002 -7.8263 -7.8112 -7.7991 -7.7772 -7.7741 -3.8510 -3.8479 0.3012 0.3477 3.0439 3.1026 4.9866 4.9872 9.1282 9.1443 12.1506 12.2306 13.1900 13.1933 14.1061 14.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1514 PWs) bands (ev): -8.3232 -8.2860 -8.2567 -8.2481 -7.8977 -7.8245 -7.8148 -7.8003 -7.7756 -7.7750 -3.8908 -3.8877 0.2191 0.2562 3.4690 3.5242 4.7784 4.8056 9.7332 9.7903 10.8906 10.9119 13.0370 13.1336 14.4273 14.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1507 PWs) bands (ev): -8.3287 -8.2868 -8.2533 -8.2432 -7.9056 -7.8219 -7.8101 -7.7966 -7.7772 -7.7759 -3.7373 -3.7350 0.3331 0.3878 2.8825 2.9514 4.4022 4.4299 10.0431 10.0964 11.9588 12.0072 12.1177 12.2249 14.4671 14.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1504 PWs) bands (ev): -8.3301 -8.2887 -8.2520 -8.2430 -7.9051 -7.8278 -7.8015 -7.7954 -7.7799 -7.7740 -3.5956 -3.5946 0.1658 0.2156 3.0275 3.0923 4.0605 4.0885 9.7104 9.7427 11.4012 11.4851 12.6170 12.6781 14.5943 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1514 PWs) bands (ev): -8.3294 -8.2913 -8.2530 -8.2418 -7.9018 -7.8342 -7.7960 -7.7957 -7.7817 -7.7723 -3.5272 -3.5269 0.0669 0.1165 2.8346 2.8926 4.4707 4.4725 8.6825 8.6865 11.3389 11.4029 14.6951 14.7178 14.8385 14.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0589 ev ! total energy = -191.51700609 Ry Harris-Foulkes estimate = -191.51700609 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.36647381 Ry hartree contribution = 74.95496314 Ry xc contribution = -55.06739796 Ry ewald contribution = -93.03809746 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GaAs.save init_run : 4.04s CPU 15.06s WALL ( 1 calls) electrons : 26.08s CPU 28.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.79s WALL ( 1 calls) potinit : 0.23s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 21.57s CPU 22.09s WALL ( 9 calls) sum_band : 3.64s CPU 4.06s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.92s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.51s WALL ( 9 calls) newd : 0.71s CPU 0.81s WALL ( 9 calls) mix_rho : 0.24s CPU 1.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 1235 calls) cegterg : 20.57s CPU 20.57s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.36s WALL ( 585 calls) addusdens : 0.14s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 13.06s CPU 13.89s WALL ( 1775 calls) s_psi : 0.79s CPU 0.98s WALL ( 1775 calls) g_psi : 0.02s CPU 0.03s WALL ( 1125 calls) cdiaghg : 3.57s CPU 3.57s WALL ( 1645 calls) cegterg:over : 1.58s CPU 1.27s WALL ( 1125 calls) cegterg:upda : 0.04s CPU 0.15s WALL ( 1125 calls) cegterg:last : 0.02s CPU 0.09s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 10.99s CPU 11.51s WALL ( 1775 calls) h_psi:vnl : 2.06s CPU 2.36s WALL ( 1775 calls) add_vuspsi : 0.23s CPU 0.62s WALL ( 1775 calls) General routines calbec : 2.41s CPU 2.03s WALL ( 2360 calls) fft : 0.28s CPU 1.00s WALL ( 273 calls) ffts : 0.01s CPU 0.07s WALL ( 72 calls) fftw : 12.80s CPU 13.25s WALL ( 171268 calls) interpolate : 0.04s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 10.81s CPU 10.97s WALL ( 171613 calls) PWSCF : 0m37.40s CPU 1m 9.79s WALL This run was terminated on: 11:30:54 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=