Program PWSCF v.5.1.1 starts on 29Oct2015 at 14:48:42 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 54 40 11 2100 1312 201 Max 55 41 12 2107 1332 206 Sum 2617 1925 553 100929 63461 9771 bravais-lattice index = 14 lattice parameter (alat) = 11.7182 a.u. unit-cell volume = 1609.0951 (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)= 11.718191 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 63461 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 348, 86) NL pseudopotentials 0.52 Mb ( 174, 194) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2102) G-vector shells 0.00 Mb ( 483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 348, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.51 Mb ( 194, 2, 86) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.98761, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 60.6 secs total energy = -756.32065863 Ry Harris-Foulkes estimate = -756.40272898 Ry estimated scf accuracy < 0.24298511 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 2.4 total cpu time spent up to now is 69.3 secs total energy = -756.35704880 Ry Harris-Foulkes estimate = -756.35847246 Ry estimated scf accuracy < 0.03351189 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 3.5 total cpu time spent up to now is 76.7 secs total energy = -756.35696971 Ry Harris-Foulkes estimate = -756.35767755 Ry estimated scf accuracy < 0.01547907 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 82.9 secs total energy = -756.35737995 Ry Harris-Foulkes estimate = -756.35751168 Ry estimated scf accuracy < 0.00030100 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 7.0 total cpu time spent up to now is 95.2 secs total energy = -756.35749772 Ry Harris-Foulkes estimate = -756.35749173 Ry estimated scf accuracy < 0.00002146 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.8 secs total energy = -756.35750341 Ry Harris-Foulkes estimate = -756.35749936 Ry estimated scf accuracy < 0.00000660 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.4 secs total energy = -756.35750452 Ry Harris-Foulkes estimate = -756.35750477 Ry estimated scf accuracy < 0.00000152 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.0 secs total energy = -756.35750489 Ry Harris-Foulkes estimate = -756.35750486 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.6 total cpu time spent up to now is 124.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -11.0788 -11.0788 -10.8682 -10.8682 -10.8682 -10.8682 -10.8355 -10.8355 -10.7925 -10.7925 -10.7925 -10.7925 -10.7844 -10.7844 -10.7844 -10.7844 -10.5433 -10.5433 -10.4566 -10.4566 -10.3999 -10.3999 -10.3999 -10.3999 -10.3605 -10.3605 -10.3605 -10.3605 -10.3561 -10.3561 -10.3561 -10.3561 -10.3178 -10.3178 -10.3178 -10.3178 -10.3164 -10.3164 -10.3053 -10.3053 -8.1196 -8.1196 -5.7110 -5.7110 -5.0417 -5.0417 -5.0417 -5.0417 -2.4225 -2.4225 -1.8958 -1.8958 -1.8958 -1.8958 1.5729 1.5729 2.3085 2.3085 2.3085 2.3085 2.6010 2.6010 2.6010 2.6010 2.6576 2.6576 3.0954 3.0954 4.2379 4.2379 4.6299 4.6299 4.6299 4.6299 5.2142 5.2142 5.2142 5.2142 5.5625 5.5625 5.6952 5.6952 5.6952 5.6952 7.5661 7.5661 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 ( 7945 PWs) bands (ev): -11.0786 -11.0786 -10.8680 -10.8680 -10.8678 -10.8678 -10.8358 -10.8358 -10.7933 -10.7933 -10.7901 -10.7901 -10.7852 -10.7852 -10.7841 -10.7841 -10.5450 -10.5450 -10.4565 -10.4565 -10.4018 -10.4018 -10.3970 -10.3970 -10.3622 -10.3622 -10.3579 -10.3579 -10.3569 -10.3569 -10.3562 -10.3562 -10.3192 -10.3192 -10.3168 -10.3168 -10.3148 -10.3148 -10.3069 -10.3069 -8.0644 -8.0644 -5.7777 -5.7777 -5.2028 -5.2028 -5.0306 -5.0306 -2.2999 -2.2999 -1.8427 -1.8427 -1.4868 -1.4868 1.2555 1.2555 1.7503 1.7503 2.0171 2.0171 2.2736 2.2736 2.5433 2.5433 2.6129 2.6129 2.7698 2.7698 4.0081 4.0081 4.2316 4.2316 5.4849 5.4849 5.5362 5.5362 5.8864 5.8864 6.1412 6.1412 6.3813 6.3813 6.5731 6.5731 7.3668 7.3668 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 0.0000-0.5000 ( 7920 PWs) bands (ev): -11.0785 -11.0785 -10.8679 -10.8679 -10.8673 -10.8673 -10.8363 -10.8363 -10.7933 -10.7933 -10.7875 -10.7875 -10.7868 -10.7868 -10.7841 -10.7841 -10.5468 -10.5468 -10.4563 -10.4563 -10.4018 -10.4018 -10.3961 -10.3961 -10.3624 -10.3624 -10.3585 -10.3585 -10.3565 -10.3565 -10.3561 -10.3561 -10.3198 -10.3198 -10.3171 -10.3171 -10.3111 -10.3111 -10.3106 -10.3106 -8.0036 -8.0036 -5.8801 -5.8801 -5.3043 -5.3043 -5.0194 -5.0194 -2.2249 -2.2249 -1.7852 -1.7852 -0.8672 -0.8672 0.6588 0.6588 1.3180 1.3180 1.7454 1.7454 2.0185 2.0185 2.2823 2.2823 2.7809 2.7809 3.0561 3.0561 3.6219 3.6219 3.7293 3.7293 5.6828 5.6828 6.2299 6.2299 6.3801 6.3801 7.0215 7.0215 7.5899 7.5899 7.8748 7.8748 8.1005 8.1005 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 ( 7899 PWs) bands (ev): -11.0787 -11.0784 -10.8683 -10.8682 -10.8675 -10.8666 -10.8369 -10.8362 -10.7931 -10.7915 -10.7914 -10.7883 -10.7865 -10.7847 -10.7843 -10.7842 -10.5462 -10.5455 -10.4568 -10.4561 -10.4033 -10.3994 -10.3976 -10.3960 -10.3647 -10.3595 -10.3591 -10.3580 -10.3577 -10.3569 -10.3563 -10.3549 -10.3193 -10.3185 -10.3180 -10.3156 -10.3154 -10.3132 -10.3088 -10.3077 -8.0185 -8.0179 -5.7642 -5.7616 -5.2961 -5.2955 -5.1191 -5.1173 -2.2621 -2.0827 -1.7447 -1.6627 -1.4546 -1.3190 0.6606 0.8389 1.4928 1.7373 1.8536 1.9709 2.0787 2.1642 2.4927 2.5958 2.7392 2.7577 2.8267 2.9183 3.6179 3.7042 4.3245 4.3606 5.3859 5.5249 5.8660 5.8785 6.2454 6.2685 6.3670 6.5149 6.6543 6.6984 7.3508 7.4096 7.8354 7.9605 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 0.9987 0.9825 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 ( 7920 PWs) bands (ev): -11.0787 -11.0783 -10.8685 -10.8683 -10.8669 -10.8660 -10.8379 -10.8368 -10.7926 -10.7919 -10.7894 -10.7879 -10.7874 -10.7853 -10.7845 -10.7841 -10.5472 -10.5463 -10.4570 -10.4559 -10.4028 -10.3991 -10.3975 -10.3963 -10.3649 -10.3615 -10.3591 -10.3579 -10.3577 -10.3565 -10.3552 -10.3550 -10.3196 -10.3184 -10.3181 -10.3155 -10.3136 -10.3121 -10.3112 -10.3095 -7.9688 -7.9680 -5.7688 -5.7642 -5.4050 -5.4048 -5.1575 -5.1565 -2.1954 -2.0078 -1.6531 -1.6354 -1.2188 -0.8916 0.2304 0.2428 1.3940 1.4730 1.7285 1.7655 1.9324 2.3038 2.4499 2.4794 2.8912 2.9220 3.0803 3.0848 3.3643 3.4783 3.8781 3.9013 6.0668 6.2851 6.3751 6.5039 6.5227 6.5678 6.7530 6.7977 7.2505 7.3049 7.3524 7.4964 8.3275 8.3899 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 ( 7884 PWs) bands (ev): -11.0785 -11.0785 -10.8686 -10.8686 -10.8659 -10.8659 -10.8383 -10.8383 -10.7907 -10.7907 -10.7898 -10.7898 -10.7866 -10.7866 -10.7840 -10.7840 -10.5467 -10.5467 -10.4566 -10.4566 -10.3999 -10.3999 -10.3978 -10.3978 -10.3644 -10.3644 -10.3590 -10.3590 -10.3559 -10.3559 -10.3548 -10.3548 -10.3175 -10.3175 -10.3174 -10.3174 -10.3144 -10.3144 -10.3100 -10.3100 -7.9313 -7.9313 -5.5120 -5.5120 -5.4967 -5.4967 -5.4431 -5.4431 -1.9841 -1.9841 -1.4141 -1.4141 -1.2625 -1.2625 -0.1564 -0.1564 1.4847 1.4847 1.7977 1.7977 1.9479 1.9479 2.5149 2.5149 3.1064 3.1064 3.3180 3.3180 3.5318 3.5318 4.2053 4.2053 5.7700 5.7700 6.0583 6.0583 6.4389 6.4389 6.5646 6.5646 8.4741 8.4741 8.4850 8.4850 8.5146 8.5146 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 ( 7922 PWs) bands (ev): -11.0785 -11.0785 -10.8678 -10.8677 -10.8673 -10.8673 -10.8376 -10.8376 -10.7924 -10.7911 -10.7911 -10.7880 -10.7870 -10.7848 -10.7848 -10.7844 -10.5458 -10.5458 -10.4565 -10.4565 -10.4036 -10.3983 -10.3983 -10.3959 -10.3657 -10.3606 -10.3606 -10.3587 -10.3565 -10.3565 -10.3556 -10.3537 -10.3191 -10.3191 -10.3177 -10.3156 -10.3156 -10.3120 -10.3093 -10.3093 -7.9810 -7.9810 -5.7290 -5.7290 -5.2696 -5.2696 -5.2649 -5.2637 -2.1841 -2.1841 -1.7149 -1.7036 -1.3137 -1.3137 0.3151 0.3151 1.7003 1.7003 2.0554 2.0555 2.0718 2.0718 2.6683 2.6683 2.8755 2.8981 3.0602 3.0602 4.0111 4.0111 4.2212 4.2271 4.8769 4.8769 5.7978 5.7978 5.8083 5.8122 6.6174 6.6174 7.6983 7.6983 7.7819 7.8408 8.2766 8.2766 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 0.2500-0.5000 ( 7940 PWs) bands (ev): -11.0786 -11.0784 -10.8682 -10.8678 -10.8669 -10.8665 -10.8390 -10.8382 -10.7919 -10.7909 -10.7900 -10.7882 -10.7876 -10.7853 -10.7850 -10.7845 -10.5461 -10.5455 -10.4571 -10.4563 -10.4027 -10.3984 -10.3983 -10.3965 -10.3659 -10.3630 -10.3614 -10.3599 -10.3561 -10.3552 -10.3542 -10.3535 -10.3201 -10.3190 -10.3167 -10.3155 -10.3147 -10.3117 -10.3108 -10.3102 -7.9419 -7.9413 -5.6762 -5.6698 -5.4353 -5.4308 -5.2373 -5.2367 -2.2493 -2.1522 -1.7187 -1.6119 -1.4569 -1.1622 0.0471 0.0515 1.6030 1.6929 2.0329 2.1437 2.2256 2.5152 2.6397 2.7403 3.0188 3.0604 3.2607 3.2808 3.6258 3.6437 3.8449 3.8532 5.5483 5.6026 5.6677 5.9160 6.1991 6.2274 6.5120 6.5258 7.5473 7.5675 7.7836 7.8387 7.8679 7.8840 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 ( 7920 PWs) bands (ev): -11.0784 -11.0784 -10.8679 -10.8679 -10.8665 -10.8665 -10.8399 -10.8399 -10.7905 -10.7905 -10.7894 -10.7894 -10.7870 -10.7870 -10.7848 -10.7848 -10.5448 -10.5448 -10.4569 -10.4569 -10.4003 -10.4003 -10.3976 -10.3976 -10.3655 -10.3655 -10.3622 -10.3622 -10.3543 -10.3543 -10.3531 -10.3531 -10.3199 -10.3199 -10.3157 -10.3157 -10.3136 -10.3136 -10.3103 -10.3103 -7.9138 -7.9138 -5.4695 -5.4695 -5.4596 -5.4596 -5.4326 -5.4326 -2.2294 -2.2294 -1.6732 -1.6732 -1.6313 -1.6313 -0.0650 -0.0650 1.8803 1.8803 2.4015 2.4015 2.4537 2.4537 3.1311 3.1311 3.2365 3.2365 3.3623 3.3623 3.5884 3.5884 4.2168 4.2168 5.3208 5.3208 5.5241 5.5241 5.6598 5.6598 5.7209 5.7209 7.5604 7.5604 7.8052 7.8052 8.5603 8.5603 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 ( 8024 PWs) bands (ev): -11.0786 -11.0786 -10.8672 -10.8672 -10.8672 -10.8672 -10.8416 -10.8416 -10.7897 -10.7897 -10.7897 -10.7897 -10.7866 -10.7866 -10.7866 -10.7866 -10.5430 -10.5430 -10.4574 -10.4574 -10.3991 -10.3991 -10.3991 -10.3991 -10.3655 -10.3655 -10.3655 -10.3655 -10.3526 -10.3526 -10.3526 -10.3526 -10.3211 -10.3211 -10.3160 -10.3160 -10.3115 -10.3115 -10.3115 -10.3115 -7.8961 -7.8961 -5.4247 -5.4247 -5.4212 -5.4212 -5.4212 -5.4212 -2.4407 -2.4407 -1.8936 -1.8936 -1.8936 -1.8936 -0.1197 -0.1197 2.3527 2.3527 3.2491 3.2491 3.2491 3.2491 3.5515 3.5515 3.6908 3.6908 3.6908 3.6908 4.2363 4.2363 4.2363 4.2363 4.3437 4.3437 4.4531 4.4531 4.4531 4.4531 4.8092 4.8092 7.4510 7.4510 7.4510 7.4510 8.7684 8.7686 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 0.9949 0.9949 0.0589 0.0589 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4154 ev ! total energy = -756.35750494 Ry Harris-Foulkes estimate = -756.35750493 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -536.51384729 Ry hartree contribution = 324.32575682 Ry xc contribution = -210.74029600 Ry ewald contribution = -333.42908509 Ry smearing contrib. (-TS) = -0.00003338 Ry convergence has been achieved in 9 iterations Writing output data file Ga4BiAs3.save init_run : 10.32s CPU 21.49s WALL ( 1 calls) electrons : 76.05s CPU 80.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 3.69s WALL ( 1 calls) potinit : 0.32s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 62.30s CPU 64.20s WALL ( 10 calls) sum_band : 10.13s CPU 10.59s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.93s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.65s WALL ( 10 calls) newd : 3.34s CPU 3.62s WALL ( 10 calls) mix_rho : 0.32s CPU 1.28s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 210 calls) cegterg : 60.08s CPU 61.88s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.77s WALL ( 100 calls) addusdens : 1.11s CPU 1.11s WALL ( 10 calls) Called by *egterg: h_psi : 33.54s CPU 34.61s WALL ( 404 calls) s_psi : 3.38s CPU 3.40s WALL ( 404 calls) g_psi : 0.05s CPU 0.06s WALL ( 294 calls) cdiaghg : 14.72s CPU 15.52s WALL ( 384 calls) cegterg:over : 4.27s CPU 4.20s WALL ( 294 calls) cegterg:upda : 1.18s CPU 1.24s WALL ( 294 calls) cegterg:last : 0.70s CPU 0.72s WALL ( 100 calls) Called by h_psi: h_psi:vloc : 26.48s CPU 26.80s WALL ( 404 calls) h_psi:vnl : 7.01s CPU 7.74s WALL ( 404 calls) add_vuspsi : 2.75s CPU 2.89s WALL ( 404 calls) General routines calbec : 5.90s CPU 6.44s WALL ( 504 calls) fft : 0.75s CPU 1.57s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 30.78s CPU 30.96s WALL ( 99292 calls) interpolate : 0.25s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 18.78s CPU 18.53s WALL ( 99676 calls) PWSCF : 1m34.21s CPU 2m11.07s WALL This run was terminated on: 14:50:51 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=