Program PWSCF v.5.1.1 starts on 27Jun2015 at 4: 0:37 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 4 787 508 80 Max 20 15 5 798 523 89 Sum 931 703 211 37951 24827 3995 bravais-lattice index = 14 lattice parameter (alat) = 7.9217 a.u. unit-cell volume = 702.8776 (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 = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.921731 celldm(2)= 1.000000 celldm(3)= 1.632634 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 1.632634 ) 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 0.612507 ) 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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) In 13.00 114.81800 In( 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 ) ( -0.8163168 ) 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 ) ( -0.8163168 ) 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 ) ( -0.8163168 ) 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 ) ( -0.8163168 ) 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 ) ( -0.8163168 ) 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 ) ( -0.8163168 ) 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 0.1531268), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3062537), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1531268), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3062537), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1531268), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3062537), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1531268), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3062537), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1531268), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3062537), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1531268), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3062537), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1531268), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3062537), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1531268), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3062537), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1531268), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3062537), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1531268), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3062537), 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: 37951 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 24827 G-vectors FFT dimensions: ( 36, 36, 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 ( 789) G-vector shells 0.00 Mb ( 386) 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= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.99368, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.6 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.6 total cpu time spent up to now is 54.0 secs total energy = -321.28758022 Ry Harris-Foulkes estimate = -321.33331832 Ry estimated scf accuracy < 0.14163954 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.4 total cpu time spent up to now is 58.9 secs total energy = -321.28922225 Ry Harris-Foulkes estimate = -321.29756013 Ry estimated scf accuracy < 0.03013682 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 64.3 secs total energy = -321.29258619 Ry Harris-Foulkes estimate = -321.29288188 Ry estimated scf accuracy < 0.00424753 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.5 total cpu time spent up to now is 68.6 secs total energy = -321.29276117 Ry Harris-Foulkes estimate = -321.29274124 Ry estimated scf accuracy < 0.00022645 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 74.0 secs total energy = -321.29278060 Ry Harris-Foulkes estimate = -321.29278454 Ry estimated scf accuracy < 0.00001128 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.3 total cpu time spent up to now is 79.3 secs total energy = -321.29278474 Ry Harris-Foulkes estimate = -321.29278315 Ry estimated scf accuracy < 0.00000199 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 83.9 secs total energy = -321.29278488 Ry Harris-Foulkes estimate = -321.29278524 Ry estimated scf accuracy < 0.00000106 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -321.29278503 Ry Harris-Foulkes estimate = -321.29278502 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 95.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3039 PWs) bands (ev): -7.5843 -7.5843 -7.5430 -7.5430 -7.5390 -7.5390 -7.5290 -7.5290 -6.7932 -6.7932 -6.7552 -6.7552 -6.6952 -6.6952 -6.6686 -6.6686 -6.6611 -6.6611 -6.6145 -6.6145 -4.8356 -4.8356 -3.1424 -3.1424 1.3602 1.3602 6.1802 6.1802 6.4389 6.4389 7.2096 7.2096 7.5421 7.5421 7.6029 7.6029 7.6836 7.6836 8.2615 8.2615 10.9777 10.9777 11.3767 11.3767 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 0.9994 0.9994 0.9513 0.9513 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3086 PWs) bands (ev): -7.5766 -7.5766 -7.5446 -7.5446 -7.5411 -7.5411 -7.5312 -7.5312 -6.7906 -6.7906 -6.7632 -6.7632 -6.6916 -6.6916 -6.6740 -6.6740 -6.6543 -6.6543 -6.6213 -6.6213 -4.6544 -4.6544 -3.5027 -3.5027 2.0432 2.0432 5.5608 5.5608 6.3220 6.3220 6.5805 6.5805 7.1497 7.1497 7.3943 7.3943 8.4321 8.4321 8.9773 8.9773 11.1864 11.1864 11.5481 11.6016 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 0.0000-0.3063 ( 3074 PWs) bands (ev): -7.5596 -7.5596 -7.5596 -7.5596 -7.5363 -7.5363 -7.5363 -7.5363 -6.7798 -6.7798 -6.7798 -6.7798 -6.6835 -6.6835 -6.6835 -6.6835 -6.6377 -6.6377 -6.6377 -6.6377 -4.1552 -4.1552 -4.1552 -4.1552 3.6280 3.6280 3.6280 3.6280 6.6999 6.6999 6.6999 6.6999 6.9555 6.9555 6.9555 6.9555 8.8818 8.8818 8.8818 8.8818 11.7696 11.7696 11.7697 11.7699 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 ( 3112 PWs) bands (ev): -7.6174 -7.5690 -7.5459 -7.5451 -7.5423 -7.5341 -7.5240 -7.5158 -6.8480 -6.7665 -6.7573 -6.7401 -6.7063 -6.6789 -6.6685 -6.6682 -6.6645 -6.6601 -6.6179 -6.6172 -4.6744 -4.6731 -3.0402 -3.0294 1.4303 1.4528 5.1815 5.2079 5.8940 5.9049 6.0334 6.0360 7.0961 7.1427 7.3686 7.3748 8.9266 8.9313 9.2015 9.2285 10.9384 10.9608 11.5118 11.5133 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 0.1531 ( 3104 PWs) bands (ev): -7.6069 -7.5660 -7.5565 -7.5529 -7.5334 -7.5323 -7.5248 -7.5178 -6.8379 -6.7731 -6.7666 -6.7505 -6.6958 -6.6784 -6.6736 -6.6731 -6.6551 -6.6524 -6.6240 -6.6230 -4.5006 -4.4973 -3.3883 -3.3763 2.0719 2.0879 5.0490 5.0510 5.3957 5.4185 6.1792 6.1866 6.7150 6.7462 7.0773 7.0922 9.3068 9.3073 9.5886 9.5999 11.0035 11.0143 11.6867 11.7237 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 0.1443-0.3063 ( 3092 PWs) bands (ev): -7.5819 -7.5819 -7.5598 -7.5598 -7.5284 -7.5284 -7.5238 -7.5238 -6.8086 -6.8086 -6.7625 -6.7625 -6.6821 -6.6821 -6.6769 -6.6769 -6.6390 -6.6390 -6.6374 -6.6374 -4.0201 -4.0201 -4.0099 -4.0099 3.5131 3.5131 3.5150 3.5150 5.9370 5.9370 5.9744 5.9744 6.5829 6.5829 6.5928 6.5928 9.7099 9.7099 9.7170 9.7170 11.3645 11.3645 11.4232 11.4232 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 ( 3142 PWs) bands (ev): -7.6422 -7.5809 -7.5588 -7.5529 -7.5400 -7.5284 -7.5134 -7.4927 -6.8822 -6.7948 -6.7595 -6.7166 -6.7048 -6.6819 -6.6682 -6.6595 -6.6556 -6.6494 -6.6237 -6.6181 -4.2291 -4.2230 -2.7704 -2.7579 1.5403 1.5881 3.8520 3.8793 4.2898 4.2975 5.4815 5.4841 6.5148 6.5715 6.9037 6.9064 9.3724 9.3766 9.6451 9.6908 11.4595 11.5214 11.8212 11.9751 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 0.1531 ( 3103 PWs) bands (ev): -7.6305 -7.5782 -7.5694 -7.5644 -7.5296 -7.5235 -7.5143 -7.4976 -6.8669 -6.7871 -6.7801 -6.7385 -6.6875 -6.6799 -6.6694 -6.6643 -6.6506 -6.6430 -6.6277 -6.6211 -4.0686 -4.0683 -3.0731 -3.0588 1.9750 2.0079 3.7240 3.7360 4.2956 4.3051 5.6407 5.6454 6.3825 6.3842 6.6327 6.6436 9.1092 9.1217 9.9089 9.9154 11.1621 11.1664 12.1122 12.2064 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 0.2887-0.3063 ( 3112 PWs) bands (ev): -7.6014 -7.6014 -7.5720 -7.5720 -7.5178 -7.5178 -7.5117 -7.5117 -6.8262 -6.8262 -6.7661 -6.7661 -6.6743 -6.6743 -6.6730 -6.6730 -6.6387 -6.6387 -6.6309 -6.6309 -3.6366 -3.6366 -3.6256 -3.6256 2.8557 2.8557 2.8654 2.8654 5.2935 5.2935 5.3233 5.3233 6.0752 6.0752 6.0839 6.0839 9.6490 9.6490 9.6613 9.6613 11.4626 11.4626 11.4914 11.4914 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 ( 3126 PWs) bands (ev): -7.6500 -7.6114 -7.5644 -7.5612 -7.5346 -7.5264 -7.5020 -7.4859 -6.8848 -6.8308 -6.7526 -6.7253 -6.6986 -6.6891 -6.6567 -6.6515 -6.6434 -6.6425 -6.6222 -6.6120 -3.6178 -3.6081 -2.5349 -2.5272 1.3897 1.4381 2.8217 2.8368 3.5550 3.5652 5.0518 5.0526 5.7367 5.7789 6.5100 6.5124 9.1156 9.1351 9.7901 9.7990 11.2624 11.2949 12.1387 12.1575 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 0.1531 ( 3126 PWs) bands (ev): -7.6384 -7.6046 -7.5776 -7.5728 -7.5257 -7.5199 -7.5045 -7.4923 -6.8670 -6.8170 -6.7744 -6.7461 -6.6858 -6.6841 -6.6616 -6.6601 -6.6391 -6.6350 -6.6229 -6.6134 -3.4888 -3.4844 -2.7357 -2.7268 1.4792 1.5103 2.4588 2.4631 4.1177 4.1288 5.2181 5.2204 5.9794 6.0002 6.2542 6.2580 8.8613 8.8818 9.4680 9.4737 11.0788 11.0810 12.0584 12.1177 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 0.4330-0.3063 ( 3132 PWs) bands (ev): -7.6096 -7.6096 -7.5889 -7.5889 -7.5110 -7.5110 -7.5083 -7.5083 -6.8223 -6.8223 -6.7832 -6.7832 -6.6731 -6.6731 -6.6714 -6.6714 -6.6298 -6.6298 -6.6219 -6.6219 -3.1470 -3.1470 -3.1418 -3.1418 1.8544 1.8544 1.8645 1.8645 5.3484 5.3484 5.3666 5.3666 5.6768 5.6768 5.6835 5.6835 9.1487 9.1487 9.1493 9.1493 10.9021 10.9021 10.9098 10.9098 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 ( 3118 PWs) bands (ev): -7.6387 -7.6387 -7.5655 -7.5655 -7.5291 -7.5291 -7.4918 -7.4918 -6.8636 -6.8636 -6.7395 -6.7395 -6.6941 -6.6941 -6.6475 -6.6475 -6.6440 -6.6440 -6.6119 -6.6119 -3.2126 -3.2126 -2.5389 -2.5389 1.3186 1.3186 2.1932 2.1932 3.6893 3.6893 4.8918 4.8918 5.3064 5.3064 6.3663 6.3663 9.0189 9.0189 9.7684 9.7684 11.1430 11.1430 12.1430 12.1430 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 0.1531 ( 3128 PWs) bands (ev): -7.6286 -7.6286 -7.5784 -7.5784 -7.5215 -7.5215 -7.4967 -7.4967 -6.8465 -6.8465 -6.7605 -6.7605 -6.6858 -6.6858 -6.6586 -6.6586 -6.6340 -6.6340 -6.6129 -6.6129 -3.1217 -3.1217 -2.6422 -2.6422 1.2434 1.2434 1.8555 1.8555 4.3067 4.3067 5.0634 5.0634 5.7025 5.7025 6.1000 6.1000 8.9300 8.9300 9.1539 9.1539 11.2911 11.2911 11.6167 11.6167 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 = 0.0000-0.5774-0.3063 ( 3120 PWs) bands (ev): -7.6043 -7.6043 -7.6043 -7.6043 -7.5084 -7.5084 -7.5084 -7.5084 -6.8047 -6.8047 -6.8047 -6.8047 -6.6723 -6.6723 -6.6723 -6.6723 -6.6211 -6.6211 -6.6211 -6.6211 -2.8890 -2.8890 -2.8890 -2.8890 1.3840 1.3840 1.3840 1.3840 5.4346 5.4346 5.4346 5.4346 5.5656 5.5656 5.5656 5.5656 8.9446 8.9446 8.9446 8.9446 10.5948 10.5948 10.5948 10.5948 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 ( 3124 PWs) bands (ev): -7.6373 -7.5771 -7.5609 -7.5438 -7.5406 -7.5285 -7.5143 -7.4997 -6.8817 -6.7775 -6.7633 -6.7195 -6.7023 -6.6788 -6.6734 -6.6626 -6.6568 -6.6552 -6.6216 -6.6197 -4.3709 -4.3663 -2.8503 -2.8373 1.5291 1.5704 4.2817 4.3026 4.6572 4.6622 5.4726 5.4821 6.6904 6.7155 6.9054 6.9296 9.6909 9.6958 10.0221 10.0277 10.8270 10.8888 11.7145 11.7194 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 0.1531 ( 3101 PWs) bands (ev): -7.6261 -7.5799 -7.5637 -7.5556 -7.5319 -7.5246 -7.5152 -7.5032 -6.8665 -6.7825 -6.7737 -6.7384 -6.6878 -6.6768 -6.6743 -6.6652 -6.6516 -6.6501 -6.6253 -6.6241 -4.2061 -4.2045 -3.1697 -3.1549 2.0480 2.0770 4.1523 4.1527 4.5724 4.5982 5.5840 5.5868 6.4519 6.4671 6.6304 6.6325 9.6709 9.6885 10.1556 10.1741 11.1911 11.2264 11.7691 11.7699 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 0.2165-0.3063 ( 3098 PWs) bands (ev): -7.5995 -7.5995 -7.5650 -7.5650 -7.5219 -7.5219 -7.5127 -7.5127 -6.8268 -6.8268 -6.7602 -6.7602 -6.6772 -6.6772 -6.6714 -6.6714 -6.6425 -6.6425 -6.6320 -6.6320 -3.7581 -3.7581 -3.7457 -3.7457 3.1190 3.1190 3.1300 3.1300 5.4374 5.4374 5.4730 5.4730 5.9860 5.9860 6.0524 6.0524 10.3031 10.3031 10.4191 10.4191 10.9935 10.9935 11.1551 11.1551 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 ( 3116 PWs) bands (ev): -7.6507 -7.6000 -7.5840 -7.5367 -7.5331 -7.5237 -7.5045 -7.4879 -6.9107 -6.7921 -6.7688 -6.7109 -6.7006 -6.6846 -6.6659 -6.6506 -6.6494 -6.6458 -6.6243 -6.6168 -3.8343 -3.8252 -2.5846 -2.5752 1.5072 1.5637 3.3201 3.3377 3.7050 3.7169 4.7178 4.7336 6.0517 6.0804 6.2587 6.2773 10.0474 10.0520 10.3065 10.3435 11.1659 11.1956 11.8477 11.9129 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 0.1531 ( 3123 PWs) bands (ev): -7.6398 -7.6013 -7.5840 -7.5509 -7.5280 -7.5174 -7.5052 -7.4938 -6.8890 -6.7898 -6.7855 -6.7360 -6.6835 -6.6795 -6.6669 -6.6565 -6.6467 -6.6418 -6.6249 -6.6185 -3.6914 -3.6884 -2.8302 -2.8190 1.7240 1.7609 2.9466 2.9515 4.1755 4.1920 4.8861 4.9021 5.8607 5.8687 6.2938 6.3107 9.4863 9.4953 10.3938 10.4215 11.2826 11.3184 11.8932 11.9302 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 0.3608-0.3063 ( 3120 PWs) bands (ev): -7.6162 -7.6162 -7.5733 -7.5733 -7.5168 -7.5168 -7.5039 -7.5039 -6.8386 -6.8386 -6.7658 -6.7658 -6.6746 -6.6746 -6.6651 -6.6651 -6.6407 -6.6407 -6.6234 -6.6234 -3.3109 -3.3109 -3.3004 -3.3004 2.2579 2.2579 2.2774 2.2774 5.1869 5.1869 5.2190 5.2190 5.5023 5.5023 5.5894 5.5894 9.9102 9.9102 9.9759 9.9759 11.3280 11.3280 11.3712 11.3712 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 ( 3105 PWs) bands (ev): -7.6484 -7.6286 -7.5969 -7.5320 -7.5256 -7.5229 -7.4958 -7.4883 -6.9225 -6.8036 -6.7684 -6.7114 -6.7043 -6.6870 -6.6555 -6.6454 -6.6445 -6.6401 -6.6217 -6.6104 -3.2548 -3.2466 -2.5063 -2.5009 1.3838 1.4162 2.3479 2.3558 3.6812 3.6919 4.4462 4.4640 5.3685 5.3941 5.8579 5.8705 9.9128 9.9222 10.4964 10.5127 10.6770 10.6882 12.3345 12.4334 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 0.1531 ( 3125 PWs) bands (ev): -7.6398 -7.6219 -7.5997 -7.5490 -7.5219 -7.5160 -7.4987 -7.4925 -6.8962 -6.7988 -6.7864 -6.7415 -6.6852 -6.6806 -6.6608 -6.6548 -6.6401 -6.6327 -6.6211 -6.6119 -3.1554 -3.1508 -2.6261 -2.6207 1.3395 1.3609 2.0084 2.0135 4.1620 4.1669 4.7447 4.7748 5.4751 5.4779 5.8575 5.8697 9.4764 9.4835 10.0685 10.0741 11.3904 11.4120 11.6140 11.6667 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 0.5052-0.3063 ( 3138 PWs) bands (ev): -7.6245 -7.6245 -7.5821 -7.5821 -7.5148 -7.5148 -7.4990 -7.4990 -6.8387 -6.8387 -6.7757 -6.7757 -6.6736 -6.6736 -6.6654 -6.6654 -6.6315 -6.6315 -6.6178 -6.6178 -2.9035 -2.9035 -2.8964 -2.8964 1.5118 1.5118 1.5359 1.5359 4.8447 4.8447 4.8649 4.8649 5.6653 5.6653 5.7304 5.7304 9.4295 9.4295 9.4990 9.4990 11.0696 11.0696 11.0950 11.0950 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 ( 3122 PWs) bands (ev): -7.6524 -7.6207 -7.6125 -7.5279 -7.5193 -7.5109 -7.4946 -7.4882 -6.9487 -6.7811 -6.7723 -6.7174 -6.6938 -6.6869 -6.6581 -6.6459 -6.6434 -6.6431 -6.6223 -6.6159 -3.2902 -3.2797 -2.4756 -2.4692 1.4768 1.5264 2.5159 2.5340 3.7730 3.7848 3.9612 3.9839 5.3425 5.3491 5.5351 5.5651 10.2869 10.2935 11.1001 11.1776 11.5325 11.5697 12.1152 12.2488 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 0.1531 ( 3130 PWs) bands (ev): -7.6446 -7.6238 -7.6033 -7.5341 -7.5240 -7.5125 -7.4943 -7.4919 -6.9186 -6.8006 -6.7741 -6.7400 -6.6797 -6.6784 -6.6585 -6.6511 -6.6432 -6.6422 -6.6207 -6.6164 -3.1844 -3.1787 -2.6109 -2.6041 1.4644 1.4970 2.1801 2.1896 3.9467 3.9514 4.5477 4.5765 5.0595 5.0608 5.8982 5.9161 10.0527 10.0557 10.7835 10.7858 11.3627 11.4291 12.2325 12.3059 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 0.4330-0.3063 ( 3126 PWs) bands (ev): -7.6320 -7.6320 -7.5727 -7.5727 -7.5167 -7.5167 -7.4936 -7.4936 -6.8546 -6.8546 -6.7654 -6.7654 -6.6719 -6.6719 -6.6567 -6.6567 -6.6427 -6.6427 -6.6180 -6.6180 -2.9158 -2.9158 -2.9056 -2.9056 1.6685 1.6685 1.7058 1.7058 4.4123 4.4123 4.4459 4.4459 5.6854 5.6854 5.7432 5.7432 9.8651 9.8651 9.9284 9.9284 12.0112 12.0113 12.0564 12.0564 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 ( 3120 PWs) bands (ev): -7.6437 -7.6388 -7.6228 -7.5233 -7.5191 -7.5002 -7.4908 -7.4887 -6.9641 -6.7847 -6.7616 -6.7254 -6.6937 -6.6868 -6.6533 -6.6444 -6.6434 -6.6395 -6.6221 -6.6139 -2.8957 -2.8900 -2.5753 -2.5709 1.6129 1.6352 2.0368 2.0499 3.3955 3.4071 4.3771 4.3972 4.9233 4.9424 5.1169 5.1494 9.9835 9.9865 11.4775 11.6258 11.6463 11.6467 12.9766 13.1489 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 0.1531 ( 3122 PWs) bands (ev): -7.6419 -7.6355 -7.6126 -7.5283 -7.5175 -7.5160 -7.4905 -7.4883 -6.9303 -6.8040 -6.7679 -6.7466 -6.6789 -6.6773 -6.6555 -6.6489 -6.6442 -6.6384 -6.6200 -6.6144 -2.8407 -2.8372 -2.6112 -2.6076 1.4554 1.4719 1.7543 1.7621 3.5917 3.5965 4.7202 4.7238 4.9682 4.9916 5.5024 5.5180 10.2674 10.2734 10.8097 10.8316 11.0027 11.0412 12.1308 12.2338 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 0.5774-0.3063 ( 3116 PWs) bands (ev): -7.6379 -7.6379 -7.5736 -7.5736 -7.5162 -7.5162 -7.4887 -7.4887 -6.8603 -6.8603 -6.7673 -6.7673 -6.6697 -6.6697 -6.6558 -6.6558 -6.6410 -6.6410 -6.6162 -6.6162 -2.7197 -2.7197 -2.7112 -2.7112 1.4047 1.4047 1.4532 1.4532 4.0795 4.0795 4.1154 4.1154 5.8247 5.8247 5.8839 5.8839 9.6944 9.6944 9.7594 9.7594 12.0712 12.0712 12.1404 12.1404 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 7.6434 ev ! total energy = -321.29278504 Ry Harris-Foulkes estimate = -321.29278504 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.37964761 Ry hartree contribution = 78.92229136 Ry xc contribution = -115.60813584 Ry ewald contribution = -177.22728986 Ry smearing contrib. (-TS) = -0.00000309 Ry convergence has been achieved in 9 iterations Writing output data file InAs.save init_run : 6.35s CPU 16.43s WALL ( 1 calls) electrons : 49.97s CPU 52.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 2.82s WALL ( 1 calls) potinit : 0.49s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 42.15s CPU 42.72s WALL ( 10 calls) sum_band : 6.25s CPU 6.68s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.91s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.21s CPU 0.66s WALL ( 10 calls) newd : 1.29s CPU 1.43s WALL ( 10 calls) mix_rho : 0.19s CPU 1.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 630 calls) cegterg : 40.64s CPU 41.05s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.62s WALL ( 300 calls) addusdens : 0.30s CPU 0.30s WALL ( 10 calls) Called by *egterg: h_psi : 24.61s CPU 25.87s WALL ( 1149 calls) s_psi : 1.90s CPU 1.97s WALL ( 1149 calls) g_psi : 0.02s CPU 0.04s WALL ( 819 calls) cdiaghg : 8.75s CPU 8.72s WALL ( 1089 calls) cegterg:over : 2.95s CPU 2.73s WALL ( 819 calls) cegterg:upda : 0.22s CPU 0.47s WALL ( 819 calls) cegterg:last : 0.12s CPU 0.23s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 20.70s CPU 21.17s WALL ( 1149 calls) h_psi:vnl : 3.89s CPU 4.65s WALL ( 1149 calls) add_vuspsi : 1.07s CPU 1.49s WALL ( 1149 calls) General routines calbec : 3.84s CPU 3.99s WALL ( 1449 calls) fft : 0.72s CPU 1.73s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 23.34s CPU 23.83s WALL ( 161492 calls) interpolate : 0.22s CPU 0.27s WALL ( 80 calls) Parallel routines fft_scatter : 15.26s CPU 15.33s WALL ( 161876 calls) PWSCF : 1m 3.18s CPU 1m38.97s WALL This run was terminated on: 4: 2:15 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=