Program PWSCF v.5.1.1 starts on 8Oct2015 at 16:36: 1 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 28 20 6 1134 706 112 Max 29 21 7 1143 721 119 Sum 1369 1005 293 54587 34271 5511 bravais-lattice index = 14 lattice parameter (alat) = 8.5052 a.u. unit-cell volume = 870.0851 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 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)= 8.505155 celldm(2)= 1.000000 celldm(3)= 1.414214 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707107 ) 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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) Bi 5.00 208.98040 Bi( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1767767), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1767767), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3535534), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1767767), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3535534), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1767767), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3535534), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1767767), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3535534), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1767767), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3535534), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1767767), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3535534), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1767767), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3535534), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1767767), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3535534), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1767767), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3535534), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 54587 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 34271 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 200, 44) NL pseudopotentials 0.15 Mb ( 100, 98) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1136) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 200, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 98, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99349, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 57.2 secs per-process dynamical memory: 38.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.5 total cpu time spent up to now is 71.7 secs total energy = -373.50330537 Ry Harris-Foulkes estimate = -373.54977394 Ry estimated scf accuracy < 0.12884178 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.8 total cpu time spent up to now is 77.6 secs total energy = -373.52615825 Ry Harris-Foulkes estimate = -373.52990535 Ry estimated scf accuracy < 0.02271190 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 1.9 total cpu time spent up to now is 82.6 secs total energy = -373.52752347 Ry Harris-Foulkes estimate = -373.52796203 Ry estimated scf accuracy < 0.00808774 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 1.3 total cpu time spent up to now is 87.0 secs total energy = -373.52778778 Ry Harris-Foulkes estimate = -373.52782199 Ry estimated scf accuracy < 0.00008962 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 4.3 total cpu time spent up to now is 95.6 secs total energy = -373.52783395 Ry Harris-Foulkes estimate = -373.52783264 Ry estimated scf accuracy < 0.00002641 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 2.3 total cpu time spent up to now is 100.6 secs total energy = -373.52783830 Ry Harris-Foulkes estimate = -373.52783701 Ry estimated scf accuracy < 0.00000462 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.6 secs total energy = -373.52783937 Ry Harris-Foulkes estimate = -373.52783880 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 110.8 secs total energy = -373.52783953 Ry Harris-Foulkes estimate = -373.52783952 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 3.1 total cpu time spent up to now is 116.3 secs total energy = -373.52783954 Ry Harris-Foulkes estimate = -373.52783954 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 3.1 total cpu time spent up to now is 122.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4273 PWs) bands (ev): -11.1167 -11.1167 -11.0769 -11.0769 -11.0394 -11.0394 -11.0256 -11.0256 -10.6751 -10.6751 -10.6425 -10.6425 -10.5919 -10.5919 -10.5904 -10.5904 -10.5604 -10.5604 -10.5601 -10.5601 -7.9062 -7.9062 -5.2915 -5.2915 -1.9082 -1.9082 1.1378 1.1378 2.1051 2.1051 2.4663 2.4663 3.9077 3.9077 4.3205 4.3205 4.6078 4.6078 5.2585 5.2585 5.6699 5.6699 7.2247 7.2252 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 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1768 ( 4273 PWs) bands (ev): -11.1164 -11.1164 -11.0775 -11.0775 -11.0390 -11.0390 -11.0258 -11.0258 -10.6749 -10.6749 -10.6428 -10.6428 -10.5920 -10.5920 -10.5906 -10.5906 -10.5604 -10.5604 -10.5602 -10.5602 -7.8587 -7.8587 -5.4755 -5.4755 -1.4676 -1.4676 1.1538 1.1538 1.6049 1.6049 2.2306 2.2306 3.8668 3.8668 4.1783 4.1783 4.8428 4.8428 5.1814 5.1814 6.0672 6.0672 7.4296 7.4296 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3536 ( 4282 PWs) bands (ev): -11.1160 -11.1160 -11.0780 -11.0780 -11.0387 -11.0387 -11.0261 -11.0261 -10.6749 -10.6749 -10.6430 -10.6430 -10.5919 -10.5919 -10.5910 -10.5910 -10.5605 -10.5605 -10.5604 -10.5604 -7.8068 -7.8068 -5.6465 -5.6465 -0.8466 -0.8466 0.6333 0.6333 1.3376 1.3376 2.3982 2.3982 3.6565 3.6565 3.7800 3.7800 5.0308 5.0308 5.5258 5.5258 6.2295 6.2295 7.4674 7.4674 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 0.1667-0.0000 ( 4274 PWs) bands (ev): -11.1310 -11.1018 -11.0768 -11.0736 -11.0407 -11.0369 -11.0264 -11.0258 -10.6950 -10.6593 -10.6378 -10.6342 -10.5989 -10.5944 -10.5895 -10.5850 -10.5618 -10.5608 -10.5598 -10.5596 -7.7844 -7.7812 -5.2835 -5.2828 -2.0331 -1.7933 0.1911 0.7271 1.7528 1.8395 2.2952 2.3093 3.6442 3.7943 4.2266 4.3686 4.6779 4.8189 5.4355 5.7081 6.4827 6.6556 7.3215 7.3425 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 0.9613 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1768 ( 4270 PWs) bands (ev): -11.1307 -11.1017 -11.0772 -11.0737 -11.0405 -11.0367 -11.0267 -11.0260 -10.6948 -10.6592 -10.6382 -10.6341 -10.5993 -10.5942 -10.5896 -10.5852 -10.5621 -10.5609 -10.5598 -10.5595 -7.7420 -7.7386 -5.4317 -5.4291 -1.7233 -1.4579 0.0640 0.4434 1.5976 1.7929 2.2479 2.3112 3.7065 3.8521 4.1085 4.1430 4.6993 4.7317 5.4820 5.8096 6.6013 6.7799 7.6488 7.6790 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3536 ( 4288 PWs) bands (ev): -11.1304 -11.1015 -11.0777 -11.0738 -11.0403 -11.0365 -11.0271 -11.0262 -10.6947 -10.6592 -10.6387 -10.6339 -10.5997 -10.5940 -10.5899 -10.5854 -10.5625 -10.5609 -10.5599 -10.5595 -7.6963 -7.6926 -5.5730 -5.5682 -1.3186 -0.9331 -0.3300 0.0027 1.4580 1.8665 2.5300 2.5541 3.2763 3.3478 3.7872 3.7958 5.1304 5.2527 5.7746 6.2101 6.7102 6.7872 7.1701 7.3190 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 0.3333-0.0000 ( 4294 PWs) bands (ev): -11.1302 -11.1039 -11.0757 -11.0714 -11.0366 -11.0341 -11.0281 -11.0275 -10.6944 -10.6654 -10.6308 -10.6152 -10.6085 -10.5972 -10.5869 -10.5830 -10.5626 -10.5610 -10.5604 -10.5599 -7.4871 -7.4851 -5.3233 -5.3224 -2.1873 -1.8827 -0.6442 -0.1557 1.5351 1.7465 1.9396 2.1993 2.8626 2.9967 4.0543 4.1125 4.9525 5.0862 6.0335 6.0376 7.5211 7.5947 7.6498 7.6638 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 0.3333 0.1768 ( 4285 PWs) bands (ev): -11.1300 -11.1039 -11.0759 -11.0711 -11.0368 -11.0340 -11.0285 -11.0277 -10.6940 -10.6651 -10.6312 -10.6151 -10.6086 -10.5968 -10.5874 -10.5833 -10.5629 -10.5609 -10.5603 -10.5598 -7.4621 -7.4598 -5.3645 -5.3608 -2.1763 -1.9320 -0.7289 -0.4293 1.6261 1.9972 2.1368 2.3760 3.4147 3.5368 3.9966 4.0532 4.4118 4.5572 5.5332 5.7433 7.6177 7.6277 7.7850 7.8180 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 0.3333-0.3536 ( 4282 PWs) bands (ev): -11.1297 -11.1039 -11.0762 -11.0707 -11.0371 -11.0340 -11.0289 -11.0280 -10.6935 -10.6648 -10.6317 -10.6150 -10.6088 -10.5964 -10.5879 -10.5837 -10.5632 -10.5609 -10.5603 -10.5596 -7.4360 -7.4335 -5.4074 -5.4011 -2.1466 -1.9538 -0.8629 -0.6873 1.8303 2.0897 2.9623 3.0288 3.1535 3.2395 3.9276 3.9332 4.5859 4.6393 4.9218 5.2752 7.4703 7.4723 7.6304 7.6518 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 = 0.0000-0.5000 0.0000 ( 4270 PWs) bands (ev): -11.1173 -11.1173 -11.0738 -11.0738 -11.0314 -11.0314 -11.0302 -11.0302 -10.6794 -10.6794 -10.6216 -10.6216 -10.6018 -10.6018 -10.5842 -10.5842 -10.5615 -10.5615 -10.5606 -10.5606 -7.2979 -7.2979 -5.3935 -5.3935 -2.1674 -2.1674 -0.6359 -0.6359 1.5590 1.5590 2.0463 2.0463 2.5787 2.5787 3.9197 3.9197 5.2213 5.2213 6.2795 6.2795 7.6405 7.6405 7.8567 7.8567 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 = 0.0000-0.5000 0.1768 ( 4278 PWs) bands (ev): -11.1172 -11.1172 -11.0737 -11.0737 -11.0316 -11.0316 -11.0306 -11.0306 -10.6789 -10.6789 -10.6222 -10.6222 -10.6012 -10.6012 -10.5848 -10.5848 -10.5616 -10.5616 -10.5605 -10.5605 -7.2892 -7.2892 -5.3542 -5.3542 -2.3549 -2.3549 -0.8343 -0.8343 1.9111 1.9111 2.4579 2.4579 2.9133 2.9133 3.9610 3.9610 4.8976 4.8976 5.2949 5.2949 7.5654 7.5654 7.8055 7.8055 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 = 0.0000-0.5000-0.3536 ( 4276 PWs) bands (ev): -11.1170 -11.1170 -11.0736 -11.0736 -11.0319 -11.0319 -11.0309 -11.0309 -10.6783 -10.6783 -10.6227 -10.6227 -10.6006 -10.6006 -10.5854 -10.5854 -10.5618 -10.5618 -10.5604 -10.5604 -7.2805 -7.2805 -5.3123 -5.3123 -2.5264 -2.5264 -0.9992 -0.9992 2.1035 2.1035 3.3516 3.3516 3.6750 3.6750 3.9878 3.9878 4.0300 4.0300 4.2689 4.2689 7.3253 7.3253 7.6482 7.6482 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 1.0000 1.0000 0.5263 0.5263 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4297 PWs) bands (ev): -11.1375 -11.0932 -11.0763 -11.0718 -11.0409 -11.0361 -11.0271 -11.0261 -10.7038 -10.6486 -10.6375 -10.6286 -10.6018 -10.5946 -10.5895 -10.5838 -10.5630 -10.5621 -10.5594 -10.5586 -7.6627 -7.6582 -5.2623 -5.2610 -2.0838 -1.7825 -0.0524 0.1850 1.0000 1.5199 2.3631 2.3762 3.4141 3.4551 3.8564 3.8947 5.3769 5.5460 6.1736 6.3765 6.4469 6.7038 6.8983 6.9471 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 = 0.1667 0.1667 0.1768 ( 4284 PWs) bands (ev): -11.1373 -11.0932 -11.0763 -11.0719 -11.0410 -11.0359 -11.0275 -11.0261 -10.7036 -10.6489 -10.6374 -10.6285 -10.6022 -10.5944 -10.5896 -10.5841 -10.5630 -10.5618 -10.5597 -10.5588 -7.6249 -7.6200 -5.3820 -5.3792 -1.8346 -1.5085 -0.3048 -0.0318 0.9008 1.6619 2.3120 2.4583 3.2482 3.4221 3.8787 4.0385 5.1719 5.4923 6.1126 6.6635 6.9464 6.9705 7.0686 7.1211 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 = 0.1667 0.1667-0.3536 ( 4282 PWs) bands (ev): -11.1371 -11.0932 -11.0763 -11.0721 -11.0410 -11.0359 -11.0274 -11.0265 -10.7034 -10.6492 -10.6373 -10.6283 -10.6026 -10.5942 -10.5897 -10.5844 -10.5628 -10.5618 -10.5598 -10.5592 -7.5844 -7.5793 -5.4987 -5.4932 -1.4842 -1.0629 -0.6386 -0.5068 0.8628 1.7561 2.4764 2.5433 3.1661 3.3227 3.7809 3.8593 5.5682 5.6805 5.8619 6.4387 6.9623 6.9836 7.3680 7.3959 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 = 0.1667 0.3333-0.0000 ( 4298 PWs) bands (ev): -11.1380 -11.0938 -11.0753 -11.0681 -11.0374 -11.0342 -11.0285 -11.0277 -10.7035 -10.6515 -10.6316 -10.6145 -10.6060 -10.5961 -10.5878 -10.5832 -10.5644 -10.5635 -10.5589 -10.5579 -7.3690 -7.3649 -5.2655 -5.2647 -2.2256 -1.9234 -0.8894 -0.5346 0.9160 1.6324 2.0307 2.1878 2.7545 2.9596 3.4546 3.5493 5.6388 6.0383 6.1136 6.2298 6.6718 6.9473 7.9407 8.0553 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 = 0.1667 0.3333 0.1768 ( 4291 PWs) bands (ev): -11.1379 -11.0938 -11.0752 -11.0679 -11.0382 -11.0341 -11.0288 -11.0273 -10.7031 -10.6517 -10.6318 -10.6144 -10.6061 -10.5957 -10.5880 -10.5837 -10.5640 -10.5626 -10.5598 -10.5584 -7.3465 -7.3421 -5.2996 -5.2964 -2.1899 -1.9206 -1.0253 -0.7054 0.8755 1.6377 2.1765 2.4004 3.1251 3.2019 3.3391 3.5110 5.3576 5.6190 5.9627 6.3409 7.0966 7.1749 7.7000 7.7950 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 = 0.1667 0.3333-0.3536 ( 4290 PWs) bands (ev): -11.1378 -11.0938 -11.0752 -11.0677 -11.0388 -11.0345 -11.0281 -11.0276 -10.7028 -10.6519 -10.6320 -10.6144 -10.6061 -10.5954 -10.5883 -10.5840 -10.5632 -10.5619 -10.5604 -10.5594 -7.3232 -7.3186 -5.3349 -5.3297 -2.1298 -1.9129 -1.1579 -0.8972 0.8572 1.6597 2.4174 2.5748 3.0600 3.1817 3.7354 3.7842 5.2153 5.4557 5.5386 5.8215 7.3363 7.4269 8.0075 8.0374 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 = 0.1667-0.5000 0.0000 ( 4268 PWs) bands (ev): -11.1341 -11.0986 -11.0749 -11.0678 -11.0340 -11.0317 -11.0301 -11.0295 -10.6977 -10.6560 -10.6293 -10.6120 -10.6035 -10.5976 -10.5856 -10.5843 -10.5644 -10.5642 -10.5586 -10.5578 -7.1836 -7.1797 -5.3117 -5.3113 -2.2254 -2.1976 -1.1115 -0.8612 1.0933 1.7947 1.9465 2.1877 2.2794 2.5211 3.3409 3.4084 5.8400 6.1777 6.2356 6.4593 6.6408 6.7223 7.5455 7.5602 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 = 0.1667-0.5000 0.1768 ( 4286 PWs) bands (ev): -11.1341 -11.0985 -11.0750 -11.0676 -11.0352 -11.0327 -11.0294 -11.0289 -10.6973 -10.6561 -10.6297 -10.6125 -10.6031 -10.5970 -10.5855 -10.5853 -10.5637 -10.5632 -10.5597 -10.5586 -7.1756 -7.1717 -5.2778 -5.2774 -2.3613 -2.3376 -1.2039 -0.9605 1.0092 1.7828 2.1779 2.2350 2.8972 2.9773 3.3674 3.4151 5.3103 5.3622 5.7207 6.1630 7.2418 7.2594 7.6794 7.8107 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 = 0.1667-0.5000-0.3536 ( 4292 PWs) bands (ev): -11.1341 -11.0983 -11.0750 -11.0675 -11.0362 -11.0335 -11.0289 -11.0285 -10.6969 -10.6562 -10.6301 -10.6130 -10.6027 -10.5964 -10.5863 -10.5855 -10.5621 -10.5618 -10.5617 -10.5597 -7.1675 -7.1636 -5.2421 -5.2417 -2.4907 -2.4703 -1.2910 -1.0555 0.9575 1.7037 2.7050 2.7779 2.9572 3.0758 3.4172 3.4365 5.1272 5.2207 5.4802 5.7693 7.0399 7.0734 8.0607 8.1777 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 = 0.3333 0.3333-0.0000 ( 4297 PWs) bands (ev): -11.1388 -11.0984 -11.0668 -11.0625 -11.0377 -11.0339 -11.0292 -11.0291 -10.7021 -10.6528 -10.6231 -10.6116 -10.6017 -10.5933 -10.5892 -10.5843 -10.5663 -10.5659 -10.5575 -10.5563 -7.0861 -7.0824 -5.1621 -5.1609 -2.3599 -2.0970 -1.5266 -1.4506 0.9176 1.6945 2.1537 2.2381 2.5658 2.7137 3.0360 3.0458 5.1631 5.1671 5.7062 5.7928 6.5288 6.9037 7.8097 7.8448 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 = 0.3333 0.3333 0.1768 ( 4295 PWs) bands (ev): -11.1388 -11.0985 -11.0666 -11.0623 -11.0392 -11.0345 -11.0289 -11.0275 -10.7020 -10.6536 -10.6231 -10.6118 -10.6015 -10.5930 -10.5889 -10.5848 -10.5655 -10.5643 -10.5590 -10.5575 -7.0720 -7.0682 -5.1694 -5.1663 -2.3179 -2.0174 -1.6894 -1.4976 0.7629 1.4545 2.0869 2.3135 2.5662 2.7224 2.9655 3.0995 5.3584 5.4589 6.0453 6.3938 6.8185 7.0348 8.3041 8.4115 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 = 0.3333 0.3333-0.3536 ( 4294 PWs) bands (ev): -11.1388 -11.0986 -11.0664 -11.0622 -11.0403 -11.0354 -11.0274 -11.0271 -10.7020 -10.6544 -10.6231 -10.6121 -10.6012 -10.5927 -10.5889 -10.5851 -10.5632 -10.5626 -10.5610 -10.5597 -7.0577 -7.0538 -5.1761 -5.1735 -2.2395 -1.9789 -1.7221 -1.6677 0.6581 1.3884 1.9026 1.9836 2.6195 2.7188 3.1326 3.2771 5.8627 6.0095 6.1690 6.1865 7.7730 7.8427 8.1535 8.2014 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 = 0.3333-0.5000 0.0000 ( 4286 PWs) bands (ev): -11.1344 -11.1054 -11.0622 -11.0620 -11.0364 -11.0334 -11.0304 -11.0296 -10.6950 -10.6595 -10.6198 -10.6087 -10.5995 -10.5924 -10.5886 -10.5855 -10.5669 -10.5669 -10.5568 -10.5559 -6.9109 -6.9078 -5.1279 -5.1273 -2.4107 -2.3426 -1.8628 -1.7801 1.1733 1.8454 2.2143 2.2455 2.4531 2.6254 2.7727 2.8628 4.8942 4.9146 5.6244 5.8450 5.9885 6.0215 7.4465 7.4656 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 = 0.3333-0.5000 0.1768 ( 4292 PWs) bands (ev): -11.1345 -11.1056 -11.0621 -11.0619 -11.0380 -11.0350 -11.0287 -11.0279 -10.6951 -10.6604 -10.6199 -10.6092 -10.5992 -10.5919 -10.5880 -10.5863 -10.5658 -10.5651 -10.5585 -10.5573 -6.9047 -6.9016 -5.1082 -5.1077 -2.4356 -2.3710 -1.8638 -1.7673 0.9346 1.6116 1.9545 2.0400 2.4440 2.7305 2.7803 2.7952 5.1615 5.1916 6.0557 6.2023 6.7987 6.8433 8.1974 8.2752 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 = 0.3333-0.5000-0.3536 ( 4320 PWs) bands (ev): -11.1347 -11.1058 -11.0620 -11.0618 -11.0393 -11.0361 -11.0275 -11.0268 -10.6953 -10.6613 -10.6202 -10.6097 -10.5988 -10.5915 -10.5875 -10.5872 -10.5630 -10.5621 -10.5620 -10.5602 -6.8985 -6.8954 -5.0880 -5.0875 -2.4624 -2.4013 -1.8648 -1.7538 0.7482 1.4437 1.8970 2.0056 2.2667 2.4486 2.6563 2.7873 6.1396 6.2023 6.7763 6.8179 7.0538 7.0568 8.2672 8.3546 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 =-0.5000-0.5000 0.0000 ( 4328 PWs) bands (ev): -11.1218 -11.1218 -11.0583 -11.0583 -11.0357 -11.0357 -11.0303 -11.0303 -10.6776 -10.6776 -10.6112 -10.6112 -10.5935 -10.5935 -10.5878 -10.5878 -10.5680 -10.5680 -10.5557 -10.5557 -6.7447 -6.7447 -5.0225 -5.0225 -2.5699 -2.5699 -2.1695 -2.1695 1.5934 1.5934 2.5427 2.5427 2.5519 2.5519 2.6736 2.6736 4.3596 4.3596 5.3827 5.3827 5.4823 5.4823 7.0652 7.0652 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1768 ( 4308 PWs) bands (ev): -11.1219 -11.1219 -11.0582 -11.0582 -11.0374 -11.0374 -11.0282 -11.0282 -10.6782 -10.6782 -10.6116 -10.6116 -10.5929 -10.5929 -10.5878 -10.5878 -10.5663 -10.5663 -10.5575 -10.5575 -6.7398 -6.7398 -5.0126 -5.0126 -2.5456 -2.5456 -2.1373 -2.1373 1.4482 1.4482 2.1775 2.1775 2.2272 2.2272 2.3087 2.3087 5.3580 5.3580 6.0412 6.0412 6.3285 6.3285 7.7675 7.7675 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 =-0.5000-0.5000-0.3536 ( 4296 PWs) bands (ev): -11.1221 -11.1221 -11.0580 -11.0580 -11.0386 -11.0386 -11.0267 -11.0267 -10.6788 -10.6788 -10.6120 -10.6120 -10.5921 -10.5921 -10.5881 -10.5881 -10.5625 -10.5625 -10.5614 -10.5614 -6.7350 -6.7350 -5.0027 -5.0027 -2.5205 -2.5205 -2.1037 -2.1037 1.3093 1.3093 1.9065 1.9065 1.9834 1.9834 2.0599 2.0599 6.9107 6.9107 7.1741 7.1741 7.3466 7.3466 7.4133 7.4133 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 4.2703 ev ! total energy = -373.52783955 Ry Harris-Foulkes estimate = -373.52783955 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -275.12466791 Ry hartree contribution = 165.01810277 Ry xc contribution = -100.97235868 Ry ewald contribution = -162.44888973 Ry smearing contrib. (-TS) = -0.00002600 Ry convergence has been achieved in 10 iterations Writing output data file Ga2BiAs.save init_run : 4.16s CPU 24.19s WALL ( 1 calls) electrons : 61.58s CPU 65.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.99s CPU 3.68s WALL ( 1 calls) potinit : 0.68s CPU 2.77s WALL ( 1 calls) Called by electrons: c_bands : 51.07s CPU 51.74s WALL ( 11 calls) sum_band : 8.21s CPU 8.60s WALL ( 11 calls) v_of_rho : 0.37s CPU 1.37s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.36s CPU 0.91s WALL ( 11 calls) newd : 1.46s CPU 1.83s WALL ( 11 calls) mix_rho : 0.43s CPU 1.62s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.17s WALL ( 690 calls) cegterg : 48.82s CPU 49.25s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.66s WALL ( 330 calls) addusdens : 0.49s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 30.95s CPU 32.33s WALL ( 1203 calls) s_psi : 2.14s CPU 2.17s WALL ( 1203 calls) g_psi : 0.05s CPU 0.20s WALL ( 843 calls) cdiaghg : 9.10s CPU 9.65s WALL ( 1143 calls) cegterg:over : 3.30s CPU 3.02s WALL ( 843 calls) cegterg:upda : 0.40s CPU 0.71s WALL ( 843 calls) cegterg:last : 0.25s CPU 0.36s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 26.25s CPU 26.80s WALL ( 1203 calls) h_psi:vnl : 4.66s CPU 5.44s WALL ( 1203 calls) add_vuspsi : 1.42s CPU 1.86s WALL ( 1203 calls) General routines calbec : 4.43s CPU 4.52s WALL ( 1533 calls) fft : 0.74s CPU 2.23s WALL ( 335 calls) ffts : 0.07s CPU 0.22s WALL ( 88 calls) fftw : 30.35s CPU 30.71s WALL ( 170820 calls) interpolate : 0.24s CPU 0.64s WALL ( 88 calls) Parallel routines fft_scatter : 20.88s CPU 21.00s WALL ( 171243 calls) PWSCF : 1m11.67s CPU 2m 7.89s WALL This run was terminated on: 16:38: 6 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=