Program PWSCF v.5.1.1 starts on 29Aug2015 at 21:37:29 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 84 52 14 4080 1944 288 Max 85 53 15 4087 1964 295 Sum 4061 2501 697 195989 93885 13949 bravais-lattice index = 14 lattice parameter (alat) = 11.5273 a.u. unit-cell volume = 1531.7434 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.527329 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Mg 10.00 24.30500 Mg( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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: 195989 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 93885 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 516, 96) NL pseudopotentials 0.55 Mb ( 258, 140) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4082) G-vector shells 0.01 Mb ( 833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 516, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.41 Mb ( 140, 2, 96) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 79.99355, renormalised to 80.00000 Starting wfc are 92 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 53.3 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.8 total cpu time spent up to now is 79.1 secs total energy = -842.44113138 Ry Harris-Foulkes estimate = -842.59308952 Ry estimated scf accuracy < 0.45846554 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.6 total cpu time spent up to now is 88.9 secs total energy = -842.44231532 Ry Harris-Foulkes estimate = -842.47177006 Ry estimated scf accuracy < 0.08828497 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.3 total cpu time spent up to now is 100.0 secs total energy = -842.45346616 Ry Harris-Foulkes estimate = -842.45378681 Ry estimated scf accuracy < 0.00892250 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 4.1 total cpu time spent up to now is 110.7 secs total energy = -842.45414853 Ry Harris-Foulkes estimate = -842.45414167 Ry estimated scf accuracy < 0.00011361 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 6.1 total cpu time spent up to now is 124.7 secs total energy = -842.45419867 Ry Harris-Foulkes estimate = -842.45419125 Ry estimated scf accuracy < 0.00001757 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 133.8 secs total energy = -842.45420146 Ry Harris-Foulkes estimate = -842.45420118 Ry estimated scf accuracy < 0.00000148 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 1.8 total cpu time spent up to now is 141.9 secs total energy = -842.45420204 Ry Harris-Foulkes estimate = -842.45420155 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 153.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11753 PWs) bands (ev): -70.6716 -70.6716 -70.6707 -70.6707 -70.6707 -70.6707 -70.6688 -70.6688 -70.6688 -70.6688 -70.6679 -70.6679 -37.6220 -37.6220 -37.6185 -37.6185 -37.6185 -37.6185 -37.6100 -37.6100 -37.6100 -37.6100 -37.6050 -37.6050 -37.3531 -37.3531 -37.3459 -37.3459 -37.3459 -37.3459 -37.3322 -37.3322 -37.3322 -37.3322 -37.3239 -37.3239 -37.3153 -37.3153 -37.3107 -37.3107 -37.3107 -37.3107 -37.3056 -37.3056 -37.3056 -37.3056 -37.3038 -37.3038 -5.9023 -5.9023 -4.6611 -4.6611 -4.6611 -4.6611 -4.6604 -4.6604 0.2320 0.2320 0.2320 0.2320 2.3713 2.3713 2.5079 2.5079 2.5079 2.5079 2.5361 2.5361 3.6292 3.6292 3.6292 3.6292 3.6504 3.6504 4.9130 4.9130 5.1080 5.1080 5.1080 5.1080 5.9772 5.9772 6.0611 6.0611 6.0611 6.0611 6.0612 6.0612 6.5486 6.5486 6.5486 6.5486 9.4571 9.4571 9.6648 9.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 11716 PWs) bands (ev): -70.6714 -70.6714 -70.6708 -70.6708 -70.6704 -70.6704 -70.6691 -70.6691 -70.6687 -70.6687 -70.6680 -70.6680 -37.6213 -37.6213 -37.6188 -37.6188 -37.6171 -37.6171 -37.6112 -37.6112 -37.6095 -37.6095 -37.6058 -37.6058 -37.3516 -37.3516 -37.3466 -37.3466 -37.3438 -37.3438 -37.3340 -37.3340 -37.3312 -37.3312 -37.3253 -37.3253 -37.3147 -37.3147 -37.3114 -37.3114 -37.3101 -37.3101 -37.3065 -37.3065 -37.3054 -37.3054 -37.3042 -37.3042 -5.7575 -5.7575 -4.8947 -4.8947 -4.6537 -4.6537 -4.6534 -4.6534 0.4493 0.4493 0.6199 0.6199 1.9381 1.9381 2.4027 2.4027 2.4411 2.4411 2.6996 2.6996 2.8276 2.8276 3.4518 3.4518 3.4792 3.4792 4.1977 4.1977 4.7368 4.7368 4.8346 4.8346 6.4953 6.4953 6.9170 6.9170 6.9638 6.9638 6.9661 6.9661 7.3746 7.3746 7.4914 7.4914 9.1400 9.1400 10.0720 10.0720 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 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 0.0000-0.5000 ( 11684 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6697 -70.6697 -70.6697 -70.6697 -70.6684 -70.6684 -70.6684 -70.6684 -37.6197 -37.6197 -37.6197 -37.6197 -37.6141 -37.6141 -37.6141 -37.6141 -37.6078 -37.6078 -37.6078 -37.6078 -37.3488 -37.3488 -37.3488 -37.3488 -37.3388 -37.3388 -37.3388 -37.3388 -37.3285 -37.3285 -37.3285 -37.3285 -37.3132 -37.3132 -37.3132 -37.3132 -37.3085 -37.3085 -37.3085 -37.3085 -37.3049 -37.3049 -37.3049 -37.3049 -5.3674 -5.3674 -5.3674 -5.3674 -4.6462 -4.6462 -4.6462 -4.6462 1.0683 1.0683 1.0683 1.0683 1.5882 1.5882 1.5882 1.5882 2.3415 2.3415 2.3415 2.3415 3.2749 3.2749 3.2749 3.2749 3.4433 3.4433 3.4433 3.4433 4.5230 4.5230 4.5230 4.5230 7.3060 7.3060 7.3060 7.3060 8.4030 8.4030 8.4030 8.4030 8.5002 8.5002 8.5002 8.5002 9.5629 9.5630 9.5630 9.5630 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 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 0.2500 0.2500 ( 11702 PWs) bands (ev): -70.6713 -70.6713 -70.6707 -70.6707 -70.6703 -70.6703 -70.6691 -70.6691 -70.6688 -70.6688 -70.6682 -70.6682 -37.6204 -37.6204 -37.6182 -37.6182 -37.6166 -37.6166 -37.6114 -37.6114 -37.6098 -37.6098 -37.6067 -37.6067 -37.3502 -37.3502 -37.3459 -37.3459 -37.3431 -37.3431 -37.3345 -37.3345 -37.3318 -37.3318 -37.3267 -37.3267 -37.3142 -37.3142 -37.3114 -37.3114 -37.3102 -37.3102 -37.3070 -37.3070 -37.3058 -37.3058 -37.3047 -37.3047 -5.6241 -5.6241 -4.8907 -4.8907 -4.8109 -4.8109 -4.6783 -4.6783 0.7081 0.7081 0.7144 0.7144 1.5218 1.5218 2.3422 2.3422 2.3981 2.3981 2.5750 2.5750 2.6830 2.6830 3.5167 3.5167 3.5535 3.5535 3.8107 3.8107 4.5613 4.5613 5.0192 5.0192 6.6943 6.6943 7.2036 7.2036 7.4156 7.4156 7.5962 7.5962 7.7835 7.7835 8.6579 8.6579 9.5274 9.5274 9.9986 9.9987 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 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 0.2500-0.5000 ( 11720 PWs) bands (ev): -70.6709 -70.6709 -70.6709 -70.6709 -70.6697 -70.6697 -70.6697 -70.6697 -70.6686 -70.6686 -70.6686 -70.6686 -37.6189 -37.6189 -37.6189 -37.6189 -37.6139 -37.6139 -37.6139 -37.6139 -37.6086 -37.6086 -37.6086 -37.6086 -37.3475 -37.3475 -37.3474 -37.3474 -37.3387 -37.3387 -37.3387 -37.3387 -37.3299 -37.3299 -37.3298 -37.3298 -37.3128 -37.3128 -37.3126 -37.3126 -37.3088 -37.3088 -37.3088 -37.3088 -37.3055 -37.3055 -37.3055 -37.3055 -5.2719 -5.2719 -5.2717 -5.2717 -4.7514 -4.7514 -4.7512 -4.7512 0.9829 0.9829 1.0097 1.0097 1.4158 1.4158 1.4297 1.4297 2.4045 2.4045 2.4930 2.4930 3.1790 3.1790 3.2219 3.2219 3.5309 3.5309 3.5989 3.5989 4.6623 4.6623 4.6879 4.6879 7.8819 7.8819 7.8893 7.8893 8.0031 8.0031 8.0250 8.0250 9.0653 9.0653 9.0659 9.0659 9.3296 9.3296 9.3421 9.3422 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 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 = 0.0000-0.5000-0.5000 ( 11808 PWs) bands (ev): -70.6707 -70.6707 -70.6707 -70.6707 -70.6698 -70.6698 -70.6697 -70.6697 -70.6688 -70.6688 -70.6688 -70.6688 -37.6180 -37.6180 -37.6180 -37.6180 -37.6137 -37.6137 -37.6136 -37.6136 -37.6097 -37.6097 -37.6097 -37.6097 -37.3459 -37.3459 -37.3459 -37.3459 -37.3386 -37.3386 -37.3386 -37.3386 -37.3315 -37.3315 -37.3315 -37.3315 -37.3121 -37.3121 -37.3121 -37.3121 -37.3094 -37.3094 -37.3094 -37.3094 -37.3061 -37.3061 -37.3060 -37.3060 -5.0867 -5.0867 -5.0867 -5.0867 -4.9463 -4.9463 -4.9463 -4.9463 0.8904 0.8904 0.8904 0.8904 1.4696 1.4696 1.4696 1.4696 2.1747 2.1747 2.1747 2.1747 3.3241 3.3241 3.3241 3.3241 3.7095 3.7095 3.7095 3.7095 4.9338 4.9338 4.9338 4.9338 7.3840 7.3840 7.3840 7.3840 8.9478 8.9478 8.9478 8.9478 9.5596 9.5596 9.5596 9.5596 9.6230 9.6230 9.6230 9.6230 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 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 = 0.2500 0.2500 0.2500 ( 11707 PWs) bands (ev): -70.6711 -70.6711 -70.6704 -70.6704 -70.6704 -70.6704 -70.6691 -70.6691 -70.6691 -70.6691 -70.6684 -70.6684 -37.6195 -37.6195 -37.6169 -37.6169 -37.6169 -37.6169 -37.6109 -37.6109 -37.6109 -37.6109 -37.6076 -37.6076 -37.3488 -37.3488 -37.3438 -37.3438 -37.3437 -37.3437 -37.3338 -37.3338 -37.3337 -37.3337 -37.3282 -37.3282 -37.3136 -37.3136 -37.3108 -37.3108 -37.3107 -37.3107 -37.3069 -37.3069 -37.3067 -37.3067 -37.3053 -37.3053 -5.5050 -5.5050 -4.8754 -4.8754 -4.8749 -4.8749 -4.7550 -4.7550 0.5789 0.5789 0.5935 0.5935 1.5098 1.5098 2.1240 2.1240 2.1289 2.1289 2.7413 2.7413 2.9589 2.9589 3.6218 3.6218 3.6882 3.6882 3.8678 3.8678 4.8635 4.8635 4.9671 4.9671 6.8049 6.8049 6.9451 6.9451 6.9466 6.9466 8.3160 8.3160 9.0322 9.0322 9.0363 9.0363 9.9142 9.9144 9.9148 9.9149 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 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 = 0.2500 0.2500-0.5000 ( 11756 PWs) bands (ev): -70.6707 -70.6707 -70.6707 -70.6707 -70.6697 -70.6697 -70.6697 -70.6697 -70.6688 -70.6688 -70.6688 -70.6688 -37.6180 -37.6180 -37.6179 -37.6179 -37.6139 -37.6139 -37.6138 -37.6138 -37.6095 -37.6095 -37.6095 -37.6095 -37.3459 -37.3459 -37.3458 -37.3458 -37.3387 -37.3387 -37.3387 -37.3387 -37.3315 -37.3315 -37.3313 -37.3313 -37.3122 -37.3122 -37.3121 -37.3121 -37.3090 -37.3090 -37.3090 -37.3090 -37.3064 -37.3064 -37.3062 -37.3062 -5.2152 -5.2152 -5.1811 -5.1811 -4.8594 -4.8594 -4.7605 -4.7605 0.4561 0.4561 0.6696 0.6696 0.9829 0.9829 2.0845 2.0845 2.4891 2.4891 2.8692 2.8692 3.1312 3.1312 3.3455 3.3455 3.5949 3.5949 4.2976 4.2976 4.7056 4.7056 4.8339 4.8339 7.2435 7.2435 7.7185 7.7185 8.0389 8.0389 8.0798 8.0798 8.1074 8.1074 9.2083 9.2083 9.4567 9.4568 9.7743 9.7743 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 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 = 0.2500-0.5000-0.5000 ( 11744 PWs) bands (ev): -70.6704 -70.6704 -70.6704 -70.6704 -70.6697 -70.6697 -70.6697 -70.6697 -70.6691 -70.6691 -70.6691 -70.6691 -37.6167 -37.6167 -37.6167 -37.6167 -37.6136 -37.6136 -37.6136 -37.6136 -37.6108 -37.6108 -37.6107 -37.6107 -37.3438 -37.3438 -37.3436 -37.3436 -37.3385 -37.3385 -37.3385 -37.3385 -37.3336 -37.3336 -37.3334 -37.3334 -37.3114 -37.3114 -37.3112 -37.3112 -37.3094 -37.3094 -37.3093 -37.3093 -37.3072 -37.3072 -37.3070 -37.3070 -5.0657 -5.0657 -5.0653 -5.0653 -5.0215 -5.0215 -4.8348 -4.8348 0.3947 0.3947 0.4096 0.4096 0.4751 0.4751 2.2202 2.2202 2.9154 2.9154 2.9628 2.9628 3.0533 3.0533 3.6365 3.6365 3.8354 3.8354 4.4854 4.4854 4.9918 4.9918 5.0177 5.0177 7.1571 7.1571 7.1596 7.1596 7.5730 7.5730 8.3772 8.3772 8.3772 8.3772 8.7154 8.7154 9.1722 9.1722 9.6760 9.6760 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 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 =-0.5000-0.5000-0.5000 ( 11656 PWs) bands (ev): -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -70.6697 -37.6136 -37.6136 -37.6136 -37.6136 -37.6136 -37.6136 -37.6136 -37.6136 -37.6135 -37.6135 -37.6135 -37.6135 -37.3390 -37.3390 -37.3386 -37.3386 -37.3384 -37.3384 -37.3384 -37.3384 -37.3382 -37.3382 -37.3382 -37.3382 -37.3099 -37.3099 -37.3094 -37.3094 -37.3093 -37.3093 -37.3093 -37.3093 -37.3090 -37.3090 -37.3090 -37.3090 -5.0441 -5.0441 -5.0441 -5.0441 -5.0434 -5.0434 -4.7751 -4.7751 0.0845 0.0845 0.1039 0.1039 0.1039 0.1039 1.9787 1.9787 3.5364 3.5364 3.6377 3.6377 3.6377 3.6377 3.9218 3.9218 3.9218 3.9218 5.0856 5.0856 5.1936 5.1936 5.1936 5.1936 6.4952 6.4952 6.4952 6.4952 6.4958 6.4958 8.2530 8.2530 8.2606 8.2606 8.2606 8.2606 9.5475 9.5475 9.5476 9.6111 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 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 the Fermi energy is 5.6806 ev ! total energy = -842.45420252 Ry Harris-Foulkes estimate = -842.45420208 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -692.03880860 Ry hartree contribution = 343.04363540 Ry xc contribution = -151.89398659 Ry ewald contribution = -341.56504273 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Mg3As2.save init_run : 7.76s CPU 25.73s WALL ( 1 calls) electrons : 96.55s CPU 100.75s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 6.31s WALL ( 1 calls) potinit : 0.65s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 82.65s CPU 84.16s WALL ( 9 calls) sum_band : 11.44s CPU 12.13s WALL ( 9 calls) v_of_rho : 0.51s CPU 1.55s WALL ( 9 calls) v_h : 0.04s CPU 0.09s WALL ( 9 calls) v_xc : 0.46s CPU 1.02s WALL ( 9 calls) newd : 1.43s CPU 2.08s WALL ( 9 calls) mix_rho : 0.37s CPU 1.56s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.35s WALL ( 190 calls) cegterg : 81.08s CPU 82.48s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.33s WALL ( 90 calls) addusdens : 0.74s CPU 0.75s WALL ( 9 calls) Called by *egterg: h_psi : 44.81s CPU 45.85s WALL ( 415 calls) s_psi : 2.46s CPU 2.59s WALL ( 415 calls) g_psi : 0.09s CPU 0.15s WALL ( 315 calls) cdiaghg : 21.64s CPU 21.74s WALL ( 395 calls) cegterg:over : 6.06s CPU 5.99s WALL ( 315 calls) cegterg:upda : 2.28s CPU 2.34s WALL ( 315 calls) cegterg:last : 1.21s CPU 1.22s WALL ( 90 calls) Called by h_psi: h_psi:vloc : 38.02s CPU 38.24s WALL ( 415 calls) h_psi:vnl : 6.66s CPU 7.15s WALL ( 415 calls) add_vuspsi : 2.13s CPU 2.27s WALL ( 415 calls) General routines calbec : 6.07s CPU 6.26s WALL ( 505 calls) fft : 0.95s CPU 2.59s WALL ( 273 calls) ffts : 0.05s CPU 0.05s WALL ( 72 calls) fftw : 43.03s CPU 42.98s WALL ( 103972 calls) interpolate : 0.23s CPU 0.29s WALL ( 72 calls) Parallel routines fft_scatter : 25.82s CPU 25.60s WALL ( 104317 calls) PWSCF : 1m50.51s CPU 2m42.76s WALL This run was terminated on: 21:40:10 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=