Program PWSCF v.5.1.1 starts on 20Jun2015 at 17: 8:22 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 13 4 749 465 74 Max 20 14 5 752 480 79 Sum 913 661 199 35975 22635 3669 bravais-lattice index = 14 lattice parameter (alat) = 7.3926 a.u. unit-cell volume = 573.0329 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.392608 celldm(2)= 1.000000 celldm(3)= 1.637781 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.637781 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610582 ) 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) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8188906 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1526455), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3052911), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1526455), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3052911), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1526455), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3052911), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1526455), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3052911), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1526455), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3052911), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1526455), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3052911), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1526455), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3052911), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1526455), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3052911), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1526455), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3052911), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1526455), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3052911), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 35975 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 22635 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 132, 44) NL pseudopotentials 0.10 Mb ( 66, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 749) G-vector shells 0.00 Mb ( 384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 132, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99412, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.2 secs per-process dynamical memory: 29.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.6 total cpu time spent up to now is 50.9 secs total energy = -383.01469821 Ry Harris-Foulkes estimate = -383.03971739 Ry estimated scf accuracy < 0.09929997 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 1.3 total cpu time spent up to now is 55.0 secs total energy = -383.01429274 Ry Harris-Foulkes estimate = -383.01995420 Ry estimated scf accuracy < 0.02851542 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.7 total cpu time spent up to now is 59.6 secs total energy = -383.01579015 Ry Harris-Foulkes estimate = -383.01636984 Ry estimated scf accuracy < 0.00482691 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.7 total cpu time spent up to now is 63.3 secs total energy = -383.01597685 Ry Harris-Foulkes estimate = -383.01600820 Ry estimated scf accuracy < 0.00022142 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 3.7 total cpu time spent up to now is 68.7 secs total energy = -383.01600698 Ry Harris-Foulkes estimate = -383.01601102 Ry estimated scf accuracy < 0.00001477 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 73.2 secs total energy = -383.01601125 Ry Harris-Foulkes estimate = -383.01601147 Ry estimated scf accuracy < 0.00000348 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.4 secs total energy = -383.01601194 Ry Harris-Foulkes estimate = -383.01601186 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 82.8 secs total energy = -383.01601196 Ry Harris-Foulkes estimate = -383.01601197 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2803 PWs) bands (ev): -7.6606 -7.6606 -7.6247 -7.6247 -7.6227 -7.6227 -7.6155 -7.6155 -7.2223 -7.2223 -7.2015 -7.2015 -7.1625 -7.1625 -7.1467 -7.1467 -7.1427 -7.1427 -7.1160 -7.1160 -5.7043 -5.7043 -3.7192 -3.7192 0.4980 0.4980 6.0947 6.0947 6.3032 6.3032 7.2926 7.2926 7.6227 7.6227 7.7116 7.7116 8.3966 8.3966 8.6371 8.6371 10.9666 10.9666 11.1041 11.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1526 ( 2840 PWs) bands (ev): -7.6549 -7.6549 -7.6280 -7.6280 -7.6235 -7.6235 -7.6170 -7.6170 -7.2219 -7.2219 -7.2070 -7.2070 -7.1603 -7.1603 -7.1501 -7.1501 -7.1388 -7.1388 -7.1201 -7.1201 -5.5028 -5.5028 -4.1715 -4.1715 1.3310 1.3310 5.5092 5.5092 6.2540 6.2540 6.4650 6.4650 7.2158 7.2158 7.4408 7.4408 8.6068 8.6068 9.7336 9.7336 11.2273 11.2273 11.3486 11.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3053 ( 2834 PWs) bands (ev): -7.6410 -7.6410 -7.6410 -7.6410 -7.6203 -7.6203 -7.6203 -7.6203 -7.2167 -7.2167 -7.2167 -7.2167 -7.1556 -7.1556 -7.1556 -7.1556 -7.1293 -7.1293 -7.1293 -7.1293 -4.9392 -4.9392 -4.9392 -4.9392 3.2110 3.2110 3.2110 3.2110 6.6850 6.6850 6.6850 6.6850 6.9029 6.9029 6.9029 6.9029 9.2013 9.2013 9.2013 9.2013 11.8479 11.8479 11.8479 11.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2813 PWs) bands (ev): -7.6829 -7.6477 -7.6285 -7.6274 -7.6249 -7.6193 -7.6126 -7.6076 -7.2553 -7.2091 -7.2031 -7.1903 -7.1689 -7.1537 -7.1471 -7.1468 -7.1447 -7.1420 -7.1182 -7.1177 -5.5245 -5.5238 -3.5853 -3.5809 0.5806 0.5993 4.8695 4.8996 5.8593 5.8597 5.9968 5.9976 7.1437 7.1439 7.4104 7.4141 9.3714 9.3724 9.7392 9.7459 10.9872 11.0139 11.4375 11.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1526 ( 2819 PWs) bands (ev): -7.6755 -7.6450 -7.6368 -7.6334 -7.6191 -7.6182 -7.6131 -7.6089 -7.2503 -7.2133 -7.2086 -7.1967 -7.1628 -7.1533 -7.1500 -7.1498 -7.1395 -7.1376 -7.1217 -7.1210 -5.3288 -5.3273 -4.0270 -4.0218 1.3704 1.3888 4.9450 4.9680 5.1046 5.1436 6.0337 6.0343 6.6264 6.6668 7.0803 7.0839 9.5140 9.5444 10.2906 10.3343 11.1377 11.1577 11.7590 11.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3053 ( 2828 PWs) bands (ev): -7.6568 -7.6568 -7.6392 -7.6392 -7.6156 -7.6156 -7.6128 -7.6128 -7.2345 -7.2345 -7.2049 -7.2049 -7.1549 -7.1549 -7.1521 -7.1521 -7.1303 -7.1303 -7.1292 -7.1292 -4.7788 -4.7788 -4.7742 -4.7742 3.0974 3.0974 3.1173 3.1173 5.7107 5.7107 5.7526 5.7526 6.4950 6.4950 6.4989 6.4989 10.0562 10.0562 10.0984 10.0984 11.6577 11.6577 11.6721 11.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2812 PWs) bands (ev): -7.6986 -7.6552 -7.6397 -7.6347 -7.6236 -7.6156 -7.6061 -7.5927 -7.2750 -7.2262 -7.2037 -7.1725 -7.1709 -7.1556 -7.1478 -7.1426 -7.1400 -7.1362 -7.1219 -7.1181 -5.0194 -5.0164 -3.2297 -3.2255 0.6960 0.7417 3.3232 3.3640 4.0285 4.0506 5.2448 5.2474 6.4139 6.4347 6.8680 6.8738 9.2960 9.3030 10.2784 10.2795 11.7398 11.7741 12.0620 12.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1526 ( 2811 PWs) bands (ev): -7.6905 -7.6527 -7.6467 -7.6426 -7.6172 -7.6127 -7.6067 -7.5960 -7.2664 -7.2201 -7.2160 -7.1878 -7.1588 -7.1547 -7.1483 -7.1456 -7.1373 -7.1324 -7.1243 -7.1198 -4.8354 -4.8354 -3.6284 -3.6225 1.2582 1.2980 3.3886 3.4008 3.7627 3.8212 5.4227 5.4232 6.2559 6.2672 6.5500 6.5515 9.0958 9.1072 10.2303 10.2462 11.1833 11.1855 12.5856 12.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3053 ( 2826 PWs) bands (ev): -7.6700 -7.6700 -7.6477 -7.6477 -7.6092 -7.6092 -7.6054 -7.6054 -7.2432 -7.2432 -7.2054 -7.2054 -7.1511 -7.1511 -7.1508 -7.1508 -7.1307 -7.1307 -7.1254 -7.1254 -4.3232 -4.3232 -4.3184 -4.3184 2.3410 2.3410 2.3651 2.3651 4.9338 4.9338 4.9746 4.9746 5.9122 5.9122 5.9146 5.9146 9.7116 9.7116 9.7343 9.7343 11.8827 11.8827 11.8933 11.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2828 PWs) bands (ev): -7.7033 -7.6772 -7.6442 -7.6419 -7.6202 -7.6146 -7.5991 -7.5885 -7.2755 -7.2456 -7.1977 -7.1793 -7.1655 -7.1598 -7.1415 -7.1386 -7.1335 -7.1335 -7.1207 -7.1144 -4.3004 -4.2961 -2.8958 -2.8946 0.4759 0.5237 2.3266 2.3290 2.9177 2.9778 4.7714 4.7747 5.4602 5.4807 6.4315 6.4344 8.9464 8.9479 10.2095 10.2110 11.5440 11.5679 12.1834 12.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1526 ( 2817 PWs) bands (ev): -7.6952 -7.6717 -7.6529 -7.6492 -7.6149 -7.6108 -7.6008 -7.5929 -7.2647 -7.2361 -7.2100 -7.1914 -7.1584 -7.1575 -7.1446 -7.1439 -7.1312 -7.1283 -7.1213 -7.1153 -4.1427 -4.1407 -3.1713 -3.1685 0.6174 0.6486 1.8622 1.8635 3.5890 3.6280 4.9546 4.9562 5.8075 5.8153 6.1118 6.1149 8.8217 8.8221 9.5190 9.5240 11.0403 11.0439 12.5917 12.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3053 ( 2832 PWs) bands (ev): -7.6751 -7.6751 -7.6600 -7.6600 -7.6053 -7.6053 -7.6038 -7.6038 -7.2382 -7.2382 -7.2142 -7.2142 -7.1516 -7.1516 -7.1504 -7.1504 -7.1255 -7.1255 -7.1204 -7.1204 -3.7117 -3.7117 -3.7096 -3.7096 1.1103 1.1103 1.1213 1.1213 5.0556 5.0556 5.0788 5.0788 5.4630 5.4630 5.4669 5.4669 9.1435 9.1435 9.1560 9.1560 10.9133 10.9133 10.9166 10.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2834 PWs) bands (ev): -7.6957 -7.6957 -7.6453 -7.6453 -7.6166 -7.6166 -7.5926 -7.5926 -7.2631 -7.2631 -7.1884 -7.1884 -7.1628 -7.1628 -7.1363 -7.1363 -7.1345 -7.1345 -7.1146 -7.1146 -3.8020 -3.8020 -2.9055 -2.9055 0.4052 0.4052 1.5216 1.5216 3.1222 3.1222 4.6010 4.6010 4.9232 4.9232 6.2734 6.2734 8.8016 8.8016 10.1127 10.1127 11.4302 11.4302 12.1513 12.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1526 ( 2818 PWs) bands (ev): -7.6884 -7.6884 -7.6535 -7.6535 -7.6122 -7.6122 -7.5960 -7.5960 -7.2522 -7.2522 -7.2002 -7.2002 -7.1587 -7.1587 -7.1433 -7.1433 -7.1281 -7.1281 -7.1153 -7.1153 -3.6795 -3.6795 -3.0366 -3.0366 0.3148 0.3148 1.0984 1.0984 3.8498 3.8498 4.7869 4.7869 5.4514 5.4514 5.9448 5.9448 8.9723 8.9723 9.0367 9.0367 11.2764 11.2764 11.9200 11.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3053 ( 2832 PWs) bands (ev): -7.6712 -7.6712 -7.6712 -7.6712 -7.6039 -7.6039 -7.6039 -7.6039 -7.2264 -7.2264 -7.2264 -7.2264 -7.1514 -7.1514 -7.1514 -7.1514 -7.1203 -7.1203 -7.1203 -7.1203 -3.3651 -3.3651 -3.3651 -3.3651 0.5056 0.5056 0.5056 0.5056 5.1955 5.1955 5.1955 5.1955 5.3314 5.3314 5.3314 5.3314 8.9369 8.9369 8.9369 8.9369 10.4554 10.4554 10.4554 10.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2818 PWs) bands (ev): -7.6956 -7.6525 -7.6414 -7.6271 -7.6240 -7.6156 -7.6060 -7.5977 -7.2757 -7.2159 -7.2061 -7.1760 -7.1683 -7.1541 -7.1501 -7.1439 -7.1404 -7.1396 -7.1206 -7.1193 -5.1819 -5.1795 -3.3374 -3.3326 0.6898 0.7276 3.7902 3.8359 4.5158 4.5241 5.2056 5.2075 6.6495 6.6606 6.8404 6.8412 10.1872 10.2364 10.3389 10.3825 10.9216 10.9818 11.9506 11.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1526 ( 2813 PWs) bands (ev): -7.6877 -7.6541 -7.6425 -7.6362 -7.6186 -7.6132 -7.6068 -7.5998 -7.2670 -7.2180 -7.2125 -7.1882 -7.1587 -7.1529 -7.1509 -7.1454 -7.1376 -7.1367 -7.1226 -7.1218 -4.9941 -4.9934 -3.7527 -3.7465 1.3482 1.3834 3.9050 3.9146 4.1122 4.1585 5.3120 5.3177 6.3460 6.3620 6.5067 6.5075 9.9760 9.9837 10.3976 10.4299 11.6760 11.6792 12.0381 12.0492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3053 ( 2828 PWs) bands (ev): -7.6686 -7.6686 -7.6431 -7.6431 -7.6114 -7.6114 -7.6059 -7.6059 -7.2443 -7.2443 -7.2024 -7.2024 -7.1527 -7.1527 -7.1492 -7.1492 -7.1328 -7.1328 -7.1263 -7.1263 -4.4690 -4.4690 -4.4635 -4.4635 2.6597 2.6597 2.6879 2.6879 5.0967 5.0967 5.1475 5.1475 5.7953 5.7953 5.8229 5.8229 10.6466 10.6466 10.7577 10.7577 11.3333 11.3333 11.4241 11.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2820 PWs) bands (ev): -7.7036 -7.6688 -7.6589 -7.6222 -7.6203 -7.6126 -7.6001 -7.5897 -7.2931 -7.2226 -7.2076 -7.1696 -7.1680 -7.1575 -7.1464 -7.1378 -7.1369 -7.1346 -7.1222 -7.1174 -4.5601 -4.5559 -2.9725 -2.9704 0.6316 0.6871 2.9156 2.9293 3.1086 3.1751 4.3256 4.3325 5.8753 5.9049 6.0631 6.0812 10.0673 10.0954 10.9292 10.9747 11.2413 11.2728 12.2658 12.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1526 ( 2819 PWs) bands (ev): -7.6960 -7.6691 -7.6583 -7.6331 -7.6164 -7.6089 -7.6007 -7.5937 -7.2795 -7.2201 -7.2176 -7.1860 -7.1567 -7.1550 -7.1472 -7.1412 -7.1354 -7.1322 -7.1225 -7.1184 -4.3905 -4.3890 -3.3069 -3.3029 0.9350 0.9749 2.4667 2.4688 3.6382 3.6891 4.5118 4.5246 5.6363 5.6391 6.1578 6.1626 9.5950 9.6136 10.6090 10.6501 11.4761 11.4877 12.1319 12.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3053 ( 2830 PWs) bands (ev): -7.6794 -7.6794 -7.6496 -7.6496 -7.6086 -7.6086 -7.6004 -7.6004 -7.2490 -7.2490 -7.2045 -7.2045 -7.1523 -7.1523 -7.1461 -7.1461 -7.1319 -7.1319 -7.1214 -7.1214 -3.9221 -3.9221 -3.9177 -3.9177 1.6175 1.6175 1.6422 1.6422 4.8270 4.8270 4.8939 4.8939 5.2325 5.2325 5.2888 5.2888 10.1017 10.1017 10.1407 10.1407 11.5751 11.5751 11.5926 11.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2827 PWs) bands (ev): -7.7019 -7.6885 -7.6679 -7.6193 -7.6159 -7.6124 -7.5949 -7.5901 -7.2998 -7.2271 -7.2056 -7.1717 -7.1689 -7.1590 -7.1409 -7.1351 -7.1344 -7.1320 -7.1204 -7.1135 -3.8561 -3.8525 -2.8576 -2.8569 0.4730 0.5055 1.7276 1.7407 3.0902 3.1340 4.0129 4.0500 5.0365 5.0501 5.6337 5.6360 9.8969 9.9213 10.6527 10.6759 11.0713 11.1034 12.6492 12.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1526 ( 2835 PWs) bands (ev): -7.6959 -7.6830 -7.6696 -7.6321 -7.6123 -7.6088 -7.5968 -7.5931 -7.2829 -7.2241 -7.2158 -7.1893 -7.1581 -7.1559 -7.1442 -7.1409 -7.1318 -7.1272 -7.1202 -7.1145 -3.7258 -3.7238 -3.0159 -3.0146 0.4303 0.4508 1.2997 1.3056 3.6579 3.7006 4.3516 4.3998 5.1957 5.1992 5.6263 5.6327 9.6073 9.6300 10.1363 10.1642 11.5411 11.5868 11.8231 11.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3053 ( 2824 PWs) bands (ev): -7.6848 -7.6848 -7.6561 -7.6561 -7.6077 -7.6077 -7.5974 -7.5974 -7.2473 -7.2473 -7.2095 -7.2095 -7.1521 -7.1521 -7.1470 -7.1470 -7.1264 -7.1264 -7.1182 -7.1182 -3.3877 -3.3877 -3.3852 -3.3852 0.6732 0.6732 0.6956 0.6956 4.4465 4.4465 4.5002 4.5002 5.4554 5.4554 5.5083 5.5083 9.5214 9.5214 9.5592 9.5592 11.1044 11.1044 11.1247 11.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2852 PWs) bands (ev): -7.7043 -7.6832 -7.6790 -7.6166 -7.6102 -7.6053 -7.5933 -7.5899 -7.3170 -7.2134 -7.2091 -7.1752 -7.1629 -7.1594 -7.1420 -7.1350 -7.1340 -7.1335 -7.1208 -7.1168 -3.9032 -3.8986 -2.8162 -2.8158 0.5768 0.6254 1.9557 1.9804 3.2092 3.2330 3.4115 3.4510 5.0334 5.0368 5.2146 5.2278 10.1466 10.1475 11.6844 11.7954 12.0478 12.0858 12.5776 12.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1526 ( 2826 PWs) bands (ev): -7.6988 -7.6847 -7.6719 -7.6218 -7.6139 -7.6060 -7.5933 -7.5924 -7.2973 -7.2249 -7.2097 -7.1883 -7.1550 -7.1549 -7.1423 -7.1381 -7.1338 -7.1326 -7.1199 -7.1172 -3.7668 -3.7643 -2.9997 -2.9981 0.5827 0.6139 1.5286 1.5385 3.4069 3.4154 4.1065 4.1421 4.6680 4.6720 5.7000 5.7093 10.2204 10.2450 10.8382 10.8388 11.7653 11.8488 12.7116 12.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3053 ( 2814 PWs) bands (ev): -7.6898 -7.6898 -7.6498 -7.6498 -7.6087 -7.6087 -7.5934 -7.5934 -7.2573 -7.2573 -7.2037 -7.2037 -7.1511 -7.1511 -7.1413 -7.1413 -7.1331 -7.1331 -7.1184 -7.1184 -3.4090 -3.4090 -3.4053 -3.4053 0.8762 0.8762 0.9135 0.9135 3.9178 3.9178 3.9777 3.9777 5.4715 5.4715 5.5155 5.5155 9.9779 9.9779 10.0072 10.0072 12.4613 12.4614 12.4976 12.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2840 PWs) bands (ev): -7.6991 -7.6949 -7.6854 -7.6136 -7.6104 -7.5981 -7.5912 -7.5898 -7.3264 -7.2148 -7.2018 -7.1803 -7.1632 -7.1594 -7.1394 -7.1342 -7.1337 -7.1315 -7.1204 -7.1155 -3.4000 -3.3977 -2.9649 -2.9640 0.7769 0.7994 1.3325 1.3469 2.7792 2.8041 3.8932 3.9424 4.5443 4.5620 4.7273 4.7321 9.7873 9.7925 11.9880 12.0854 12.3241 12.4112 13.7304 13.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1526 ( 2832 PWs) bands (ev): -7.6972 -7.6924 -7.6778 -7.6177 -7.6093 -7.6092 -7.5910 -7.5898 -7.3041 -7.2262 -7.2053 -7.1925 -7.1549 -7.1543 -7.1407 -7.1371 -7.1340 -7.1307 -7.1193 -7.1159 -3.3177 -3.3163 -3.0007 -3.0000 0.5754 0.5903 0.9690 0.9763 2.9986 3.0114 4.2877 4.2886 4.5983 4.6304 5.2212 5.2352 10.3704 10.3808 10.9119 10.9322 11.3225 11.3785 12.5496 12.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3053 ( 2832 PWs) bands (ev): -7.6938 -7.6938 -7.6505 -7.6505 -7.6085 -7.6085 -7.5903 -7.5903 -7.2602 -7.2602 -7.2047 -7.2047 -7.1501 -7.1501 -7.1410 -7.1410 -7.1321 -7.1321 -7.1173 -7.1173 -3.1367 -3.1367 -3.1349 -3.1349 0.5234 0.5234 0.5681 0.5681 3.5331 3.5331 3.5959 3.5959 5.6573 5.6573 5.7029 5.7029 9.7383 9.7383 9.7697 9.7697 12.4119 12.4119 12.4693 12.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0943 ev ! total energy = -383.01601197 Ry Harris-Foulkes estimate = -383.01601196 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -230.92097901 Ry hartree contribution = 147.89388200 Ry xc contribution = -110.26958952 Ry ewald contribution = -189.71932543 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaAs.save init_run : 5.91s CPU 17.49s WALL ( 1 calls) electrons : 44.59s CPU 46.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 2.52s WALL ( 1 calls) potinit : 0.36s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 37.09s CPU 37.51s WALL ( 10 calls) sum_band : 5.95s CPU 6.15s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.96s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.13s CPU 0.68s WALL ( 10 calls) newd : 1.08s CPU 1.39s WALL ( 10 calls) mix_rho : 0.40s CPU 1.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 630 calls) cegterg : 35.60s CPU 35.91s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.61s WALL ( 300 calls) addusdens : 0.32s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 20.68s CPU 21.78s WALL ( 1066 calls) s_psi : 1.87s CPU 1.92s WALL ( 1066 calls) g_psi : 0.04s CPU 0.04s WALL ( 736 calls) cdiaghg : 7.72s CPU 7.73s WALL ( 1006 calls) cegterg:over : 2.76s CPU 2.51s WALL ( 736 calls) cegterg:upda : 0.21s CPU 0.44s WALL ( 736 calls) cegterg:last : 0.13s CPU 0.24s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 16.89s CPU 17.28s WALL ( 1066 calls) h_psi:vnl : 3.76s CPU 4.45s WALL ( 1066 calls) add_vuspsi : 1.04s CPU 1.42s WALL ( 1066 calls) General routines calbec : 3.79s CPU 3.89s WALL ( 1366 calls) fft : 0.54s CPU 1.49s WALL ( 304 calls) ffts : 0.05s CPU 0.11s WALL ( 80 calls) fftw : 19.65s CPU 19.89s WALL ( 156888 calls) interpolate : 0.22s CPU 0.28s WALL ( 80 calls) Parallel routines fft_scatter : 15.73s CPU 15.83s WALL ( 157272 calls) PWSCF : 0m56.63s CPU 1m30.77s WALL This run was terminated on: 17: 9:52 20Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=