Program PWSCF v.5.1.1 starts on 29Oct2015 at 16:51:25 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 59 43 12 2367 1475 224 Max 60 44 13 2371 1496 227 Sum 2837 2085 593 113705 71327 10827 bravais-lattice index = 14 lattice parameter (alat) = 12.1831 a.u. unit-cell volume = 1808.2960 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 12.183063 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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) 24 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 113705 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 71327 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 388, 86) NL pseudopotentials 0.59 Mb ( 194, 198) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2371) G-vector shells 0.00 Mb ( 582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 388, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.52 Mb ( 198, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.98635, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 58.5 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 3.7 total cpu time spent up to now is 78.5 secs total energy = -737.80310865 Ry Harris-Foulkes estimate = -737.86526092 Ry estimated scf accuracy < 0.18653800 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 4.0 total cpu time spent up to now is 88.0 secs total energy = -737.83305103 Ry Harris-Foulkes estimate = -737.84142746 Ry estimated scf accuracy < 0.04662718 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 3.5 total cpu time spent up to now is 96.0 secs total energy = -737.83637131 Ry Harris-Foulkes estimate = -737.83731345 Ry estimated scf accuracy < 0.01570378 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 2.3 total cpu time spent up to now is 103.1 secs total energy = -737.83691048 Ry Harris-Foulkes estimate = -737.83700510 Ry estimated scf accuracy < 0.00026220 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 6.6 total cpu time spent up to now is 120.7 secs total energy = -737.83701699 Ry Harris-Foulkes estimate = -737.83701378 Ry estimated scf accuracy < 0.00006242 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 128.2 secs total energy = -737.83702524 Ry Harris-Foulkes estimate = -737.83702157 Ry estimated scf accuracy < 0.00001036 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 136.7 secs total energy = -737.83702817 Ry Harris-Foulkes estimate = -737.83702712 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 3.4 total cpu time spent up to now is 146.0 secs total energy = -737.83702844 Ry Harris-Foulkes estimate = -737.83702909 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.3 total cpu time spent up to now is 153.6 secs total energy = -737.83702861 Ry Harris-Foulkes estimate = -737.83702862 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 3.8 total cpu time spent up to now is 163.3 secs total energy = -737.83702864 Ry Harris-Foulkes estimate = -737.83702864 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 2.7 total cpu time spent up to now is 171.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -10.9084 -10.9084 -10.9084 -10.9084 -10.8831 -10.8831 -10.8831 -10.8831 -10.8759 -10.8759 -10.8657 -10.8657 -10.8649 -10.8649 -10.8649 -10.8649 -10.4654 -10.4654 -10.4654 -10.4654 -10.4458 -10.4458 -10.4296 -10.4296 -10.4176 -10.4176 -10.4112 -10.4112 -10.4112 -10.4112 -10.4109 -10.4109 -10.4109 -10.4109 -10.4022 -10.4022 -10.3995 -10.3995 -10.3995 -10.3995 -7.4981 -7.4981 -6.1496 -6.1496 -6.1496 -6.1496 -4.8686 -4.8686 -2.1290 -2.1290 -2.1290 -2.1290 -1.8909 -1.8909 1.6892 1.6892 1.6892 1.6892 1.7802 1.7802 2.3646 2.3646 2.5318 2.5318 2.6281 2.6281 2.6281 2.6281 3.8146 3.8146 4.5889 4.5889 4.7080 4.7080 4.7080 4.7080 5.3503 5.3503 5.5697 5.5697 5.5697 5.5697 6.2782 6.2782 6.2782 6.2782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8878 PWs) bands (ev): -10.9145 -10.9145 -10.9015 -10.9015 -10.8877 -10.8877 -10.8810 -10.8810 -10.8730 -10.8730 -10.8666 -10.8666 -10.8653 -10.8653 -10.8640 -10.8640 -10.4752 -10.4752 -10.4560 -10.4560 -10.4472 -10.4472 -10.4262 -10.4262 -10.4200 -10.4200 -10.4126 -10.4126 -10.4115 -10.4115 -10.4097 -10.4097 -10.4088 -10.4088 -10.4033 -10.4033 -10.4008 -10.4008 -10.3994 -10.3994 -7.3613 -7.3613 -6.3807 -6.3807 -6.1439 -6.1439 -4.9118 -4.9118 -2.1312 -2.1312 -1.8917 -1.8917 -1.5203 -1.5203 0.8898 0.8898 1.3109 1.3109 1.8952 1.8952 1.9483 1.9483 2.2952 2.2952 2.5538 2.5538 2.8072 2.8072 3.6503 3.6503 4.3058 4.3058 4.9867 4.9867 5.2515 5.2515 5.7284 5.7284 5.9915 5.9915 6.4854 6.4854 6.7119 6.7119 6.8826 6.8826 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8930 PWs) bands (ev): -10.9172 -10.9172 -10.8953 -10.8953 -10.8940 -10.8940 -10.8794 -10.8794 -10.8709 -10.8709 -10.8676 -10.8676 -10.8656 -10.8656 -10.8635 -10.8635 -10.4797 -10.4797 -10.4520 -10.4520 -10.4478 -10.4478 -10.4258 -10.4258 -10.4196 -10.4196 -10.4135 -10.4135 -10.4118 -10.4118 -10.4087 -10.4087 -10.4075 -10.4075 -10.4057 -10.4057 -10.4010 -10.4010 -10.4000 -10.4000 -7.1136 -7.1136 -6.7199 -6.7199 -6.1382 -6.1382 -4.9384 -4.9384 -2.1142 -2.1142 -1.7773 -1.7773 -0.4433 -0.4433 -0.3585 -0.3585 0.9672 0.9672 1.7570 1.7570 1.8856 1.8856 2.2412 2.2412 2.3226 2.3226 3.1343 3.1343 3.3797 3.3797 3.7280 3.7280 5.4891 5.4891 5.7733 5.7733 5.8824 5.8824 6.7998 6.7998 6.9537 6.9537 7.6710 7.6710 7.8452 7.8452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8914 PWs) bands (ev): -10.9184 -10.9080 -10.9077 -10.8970 -10.8892 -10.8867 -10.8832 -10.8807 -10.8726 -10.8724 -10.8672 -10.8666 -10.8660 -10.8647 -10.8643 -10.8630 -10.4789 -10.4714 -10.4644 -10.4529 -10.4447 -10.4435 -10.4272 -10.4263 -10.4217 -10.4208 -10.4147 -10.4143 -10.4109 -10.4097 -10.4093 -10.4086 -10.4084 -10.4073 -10.4037 -10.4032 -10.4028 -10.4006 -10.4004 -10.3996 -7.2327 -7.2316 -6.4274 -6.4259 -6.2773 -6.2767 -4.9605 -4.9593 -2.0888 -1.8717 -1.8111 -1.7637 -1.4025 -1.3181 0.1940 0.4947 0.8760 1.3458 1.5726 1.7466 2.0835 2.1428 2.3485 2.4335 2.5738 2.6287 2.6685 2.8942 3.4126 3.6562 4.0805 4.3667 4.9553 5.0710 5.5814 5.6259 5.9091 5.9690 6.2424 6.4848 6.5863 6.6039 7.0922 7.1119 7.3746 7.4077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8934 PWs) bands (ev): -10.9193 -10.9109 -10.9026 -10.8958 -10.8925 -10.8872 -10.8818 -10.8817 -10.8725 -10.8718 -10.8673 -10.8669 -10.8658 -10.8651 -10.8641 -10.8624 -10.4796 -10.4737 -10.4635 -10.4554 -10.4409 -10.4403 -10.4286 -10.4280 -10.4225 -10.4211 -10.4162 -10.4154 -10.4105 -10.4086 -10.4077 -10.4076 -10.4069 -10.4068 -10.4067 -10.4034 -10.4032 -10.4010 -10.4009 -10.4002 -6.9928 -6.9906 -6.6879 -6.6866 -6.3074 -6.3065 -4.9964 -4.9956 -1.9879 -1.9447 -1.6634 -1.6471 -0.7727 -0.7093 -0.5404 -0.4353 0.6485 1.1246 1.6193 1.7731 1.7927 2.2048 2.2319 2.4031 2.6769 2.7744 2.8726 2.9401 3.4267 3.5002 3.7231 3.7654 5.4982 5.6855 6.0222 6.1867 6.1989 6.4442 6.4599 6.6559 6.8438 6.8833 7.0774 7.1184 7.8556 7.9353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8868 PWs) bands (ev): -10.9155 -10.9155 -10.8946 -10.8946 -10.8933 -10.8933 -10.8829 -10.8829 -10.8724 -10.8724 -10.8662 -10.8662 -10.8661 -10.8661 -10.8628 -10.8628 -10.4737 -10.4737 -10.4639 -10.4639 -10.4331 -10.4331 -10.4325 -10.4325 -10.4255 -10.4255 -10.4162 -10.4162 -10.4074 -10.4074 -10.4073 -10.4073 -10.4060 -10.4060 -10.4059 -10.4059 -10.4020 -10.4020 -10.4011 -10.4011 -6.6914 -6.6914 -6.6537 -6.6537 -6.6511 -6.6511 -5.0553 -5.0553 -1.6881 -1.6881 -1.5923 -1.5923 -0.9157 -0.9157 -0.8022 -0.8022 0.7431 0.7431 1.8052 1.8052 1.8944 1.8944 2.3637 2.3637 2.7100 2.7100 3.3869 3.3869 3.6889 3.6889 3.8979 3.8979 5.4240 5.4240 5.6433 5.6433 6.0231 6.0231 6.1943 6.1943 7.6898 7.6898 8.1264 8.1264 8.1906 8.1906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8892 PWs) bands (ev): -10.9177 -10.9072 -10.9072 -10.8956 -10.8881 -10.8881 -10.8857 -10.8806 -10.8738 -10.8738 -10.8667 -10.8667 -10.8667 -10.8643 -10.8631 -10.8631 -10.4777 -10.4680 -10.4680 -10.4487 -10.4487 -10.4417 -10.4286 -10.4286 -10.4213 -10.4213 -10.4175 -10.4162 -10.4092 -10.4092 -10.4079 -10.4079 -10.4079 -10.4062 -10.4038 -10.4038 -10.4026 -10.4010 -10.4010 -10.4001 -7.1144 -7.1144 -6.4179 -6.4150 -6.4150 -6.4148 -4.9932 -4.9932 -2.0913 -2.0913 -1.7080 -1.3663 -1.3552 -1.3552 -0.1360 -0.1360 0.8781 1.4321 1.4321 1.9043 2.2724 2.2724 2.5676 2.5676 2.6850 2.7852 2.7852 2.9748 3.7240 3.7240 4.2858 4.2995 4.4846 4.4846 5.3929 5.3929 5.7851 5.9695 5.9695 6.1672 7.2534 7.2534 7.7385 7.7755 7.7756 7.9283 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9940 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8938 PWs) bands (ev): -10.9173 -10.9066 -10.9055 -10.8949 -10.8913 -10.8870 -10.8838 -10.8828 -10.8756 -10.8745 -10.8672 -10.8668 -10.8657 -10.8653 -10.8630 -10.8622 -10.4758 -10.4706 -10.4645 -10.4540 -10.4449 -10.4384 -10.4315 -10.4304 -10.4239 -10.4203 -10.4199 -10.4173 -10.4089 -10.4080 -10.4071 -10.4071 -10.4062 -10.4056 -10.4052 -10.4038 -10.4029 -10.4014 -10.4012 -10.4008 -6.8934 -6.8916 -6.6641 -6.6624 -6.4053 -6.4037 -5.0170 -5.0165 -2.1794 -2.1277 -1.6133 -1.4069 -1.0166 -0.8464 -0.8139 -0.7519 0.8938 1.5010 1.7039 1.9901 2.0707 2.3180 2.4869 2.7536 2.8568 3.0252 3.1519 3.2541 3.4318 3.4601 3.7169 3.7930 4.9933 5.3129 5.3845 5.7172 5.7290 5.8248 6.2914 6.3174 7.1687 7.2186 7.4093 7.5319 7.6769 7.7328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8904 PWs) bands (ev): -10.9116 -10.9116 -10.8970 -10.8970 -10.8904 -10.8904 -10.8844 -10.8844 -10.8772 -10.8772 -10.8667 -10.8667 -10.8657 -10.8657 -10.8622 -10.8622 -10.4686 -10.4686 -10.4617 -10.4617 -10.4401 -10.4401 -10.4345 -10.4345 -10.4243 -10.4243 -10.4191 -10.4191 -10.4079 -10.4079 -10.4060 -10.4060 -10.4052 -10.4052 -10.4043 -10.4043 -10.4022 -10.4022 -10.4015 -10.4015 -6.6584 -6.6584 -6.6390 -6.6390 -6.6375 -6.6375 -5.0392 -5.0392 -2.2543 -2.2543 -1.4057 -1.4057 -1.1592 -1.1592 -1.0200 -1.0200 1.4065 1.4065 2.1391 2.1391 2.4269 2.4269 2.8133 2.8133 2.9614 2.9614 3.4517 3.4517 3.7382 3.7382 3.9370 3.9370 4.9168 4.9168 5.1533 5.1533 5.2918 5.2918 5.5269 5.5269 7.4278 7.4278 7.8489 7.8489 7.8884 7.8884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9008 PWs) bands (ev): -10.9030 -10.9030 -10.9030 -10.9030 -10.8865 -10.8865 -10.8865 -10.8865 -10.8834 -10.8834 -10.8663 -10.8663 -10.8663 -10.8663 -10.8620 -10.8620 -10.4617 -10.4617 -10.4536 -10.4536 -10.4536 -10.4536 -10.4374 -10.4374 -10.4224 -10.4224 -10.4224 -10.4224 -10.4082 -10.4082 -10.4047 -10.4047 -10.4038 -10.4038 -10.4038 -10.4038 -10.4024 -10.4024 -10.4024 -10.4024 -6.6243 -6.6243 -6.6243 -6.6243 -6.6233 -6.6233 -5.0229 -5.0229 -2.5491 -2.5491 -1.4268 -1.4268 -1.4268 -1.4268 -1.1488 -1.1488 2.3879 2.3879 2.3879 2.3879 2.6801 2.6801 3.7793 3.7793 3.7793 3.7793 3.7999 3.7999 3.9534 3.9534 3.9534 3.9534 4.0917 4.0917 4.2487 4.2487 4.2487 4.2487 4.3458 4.3458 7.6720 7.6720 7.7174 7.7174 7.7174 7.7174 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9999 0.8454 0.8454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3689 ev ! total energy = -737.83702864 Ry Harris-Foulkes estimate = -737.83702864 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -552.68449480 Ry hartree contribution = 331.12120050 Ry xc contribution = -193.26718889 Ry ewald contribution = -323.00638534 Ry smearing contrib. (-TS) = -0.00016011 Ry convergence has been achieved in 11 iterations Writing output data file Ga4Bi3As.save init_run : 6.35s CPU 25.43s WALL ( 1 calls) electrons : 108.99s CPU 113.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.89s WALL ( 1 calls) potinit : 0.72s CPU 2.71s WALL ( 1 calls) Called by electrons: c_bands : 89.49s CPU 91.01s WALL ( 12 calls) sum_band : 14.13s CPU 14.72s WALL ( 12 calls) v_of_rho : 0.59s CPU 1.39s WALL ( 12 calls) v_h : 0.04s CPU 0.06s WALL ( 12 calls) v_xc : 0.54s CPU 0.92s WALL ( 12 calls) newd : 4.34s CPU 4.81s WALL ( 12 calls) mix_rho : 0.55s CPU 1.74s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 250 calls) cegterg : 86.41s CPU 87.70s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.87s WALL ( 120 calls) addusdens : 1.57s CPU 1.59s WALL ( 12 calls) Called by *egterg: h_psi : 48.10s CPU 48.61s WALL ( 533 calls) s_psi : 4.30s CPU 4.45s WALL ( 533 calls) g_psi : 0.07s CPU 0.08s WALL ( 403 calls) cdiaghg : 21.45s CPU 22.15s WALL ( 513 calls) cegterg:over : 6.31s CPU 6.21s WALL ( 403 calls) cegterg:upda : 1.87s CPU 1.96s WALL ( 403 calls) cegterg:last : 0.99s CPU 1.01s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 38.08s CPU 38.42s WALL ( 533 calls) h_psi:vnl : 9.93s CPU 10.07s WALL ( 533 calls) add_vuspsi : 3.69s CPU 3.80s WALL ( 533 calls) General routines calbec : 8.55s CPU 8.55s WALL ( 653 calls) fft : 1.30s CPU 2.72s WALL ( 366 calls) ffts : 0.09s CPU 0.20s WALL ( 96 calls) fftw : 43.88s CPU 44.09s WALL ( 123780 calls) interpolate : 0.26s CPU 0.41s WALL ( 96 calls) Parallel routines fft_scatter : 27.34s CPU 27.19s WALL ( 124242 calls) PWSCF : 2m 1.97s CPU 3m 0.19s WALL This run was terminated on: 16:54:23 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=