Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:22:24 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 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 45 45 12 1289 1289 192 Max 46 46 13 1292 1292 197 Sum 1449 1449 405 41291 41291 6219 bravais-lattice index = 14 lattice parameter (alat) = 10.1433 a.u. unit-cell volume = 1045.8817 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 10.143293 celldm(2)= 1.000000 celldm(3)= 1.002180 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 1.002180 ) 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 0.997825 ) 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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 [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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1995650), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3991300), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.1995650), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.3991300), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.1995650), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.3991300), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.1995650), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.3991300), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.1995650), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.3991300), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.1995650), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.3991300), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 41291 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 326, 40) NL pseudopotentials 0.24 Mb ( 163, 98) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1291) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 326, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 31.99744, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 50.7 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 = 3.13E-04, avg # of iterations = 4.4 total cpu time spent up to now is 7.5 secs total energy = -112.50441472 Ry Harris-Foulkes estimate = -112.51503433 Ry estimated scf accuracy < 0.09994659 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.2 secs total energy = -112.49872139 Ry Harris-Foulkes estimate = -112.50586399 Ry estimated scf accuracy < 0.04314603 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.3 total cpu time spent up to now is 11.1 secs total energy = -112.50049987 Ry Harris-Foulkes estimate = -112.50080840 Ry estimated scf accuracy < 0.00122281 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 7.7 total cpu time spent up to now is 14.4 secs total energy = -112.50074626 Ry Harris-Foulkes estimate = -112.50079090 Ry estimated scf accuracy < 0.00013323 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 2.7 total cpu time spent up to now is 16.7 secs total energy = -112.50075076 Ry Harris-Foulkes estimate = -112.50077568 Ry estimated scf accuracy < 0.00003796 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.2 total cpu time spent up to now is 19.3 secs total energy = -112.50074740 Ry Harris-Foulkes estimate = -112.50079142 Ry estimated scf accuracy < 0.00008895 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.3 total cpu time spent up to now is 21.6 secs total energy = -112.50076567 Ry Harris-Foulkes estimate = -112.50076577 Ry estimated scf accuracy < 0.00000067 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 24.0 secs total energy = -112.50076594 Ry Harris-Foulkes estimate = -112.50076592 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs total energy = -112.50076592 Ry Harris-Foulkes estimate = -112.50076595 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.1 total cpu time spent up to now is 27.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5153 PWs) bands (ev): -7.2561 -7.2561 -4.3975 -4.3975 -4.3865 -4.3865 -4.3864 -4.3864 -2.0801 -2.0801 -2.0781 -2.0781 0.7083 0.7083 2.4258 2.4258 2.4939 2.4939 2.5006 2.5006 3.8063 3.8063 3.8137 3.8137 3.8777 3.8777 5.7152 5.7152 5.8799 5.8799 5.8894 5.8894 6.3899 6.3899 6.4028 6.4028 7.2673 7.2673 7.3556 7.3556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1996 ( 5177 PWs) bands (ev): -7.0946 -7.0946 -4.9557 -4.9557 -4.3676 -4.3676 -4.3663 -4.3663 -2.0004 -2.0004 -1.4962 -1.4962 0.9054 0.9054 2.0110 2.0110 2.3559 2.3559 2.3834 2.3834 3.3105 3.3105 3.6617 3.6617 3.7243 3.7243 5.0244 5.0244 5.5849 5.5849 5.6999 5.6999 6.5953 6.5953 7.2749 7.2749 7.3485 7.3485 7.8210 7.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3991 ( 5146 PWs) bands (ev): -6.6232 -6.6232 -5.8564 -5.8564 -4.3358 -4.3358 -4.3337 -4.3337 -1.8568 -1.8568 -0.7014 -0.7014 1.3225 1.3225 1.4256 1.4256 2.1148 2.1148 2.1357 2.1357 2.7783 2.7783 3.6963 3.6963 3.7947 3.7947 3.8507 3.8507 4.9589 4.9589 5.0377 5.0377 7.0676 7.0676 7.7749 7.7749 8.5401 8.5401 9.2319 9.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5177 PWs) bands (ev): -7.0938 -7.0938 -4.9477 -4.9477 -4.3774 -4.3761 -4.3683 -4.3670 -2.0006 -2.0006 -1.4944 -1.4944 0.9062 0.9063 2.0145 2.0151 2.3503 2.3507 2.3804 2.3811 3.3209 3.3212 3.6498 3.6548 3.7127 3.7172 5.0266 5.0271 5.5770 5.5864 5.6925 5.7015 6.5861 6.5862 7.2741 7.2781 7.3550 7.3592 7.8231 7.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1996 ( 5153 PWs) bands (ev): -6.9361 -6.9360 -4.9735 -4.9720 -4.7781 -4.7759 -4.3949 -4.3933 -1.7061 -1.6905 -1.2768 -1.2687 0.9201 0.9219 1.5872 1.6394 2.2564 2.2948 2.5279 2.5862 3.0779 3.0888 3.5894 3.5929 3.7904 3.8127 4.2157 4.2400 5.1027 5.1799 5.9856 5.9914 7.0683 7.0711 7.3582 7.3934 7.7786 7.8101 8.2355 8.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3991 ( 5152 PWs) bands (ev): -6.4782 -6.4779 -5.7438 -5.7434 -4.6831 -4.6820 -4.4916 -4.4901 -1.5645 -1.5499 -0.6845 -0.6748 0.8997 0.9172 1.2948 1.3418 1.9127 1.9738 2.6983 2.7396 2.8739 2.9237 3.4266 3.4643 3.5459 3.5762 3.8944 3.9587 4.6057 4.6880 5.3683 5.4271 7.8872 7.9301 8.2077 8.2349 8.6443 8.7058 9.0050 9.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5142 PWs) bands (ev): -6.6193 -6.6193 -5.8535 -5.8535 -4.3423 -4.3402 -4.3386 -4.3366 -1.8543 -1.8542 -0.7021 -0.7020 1.3228 1.3232 1.4211 1.4212 2.1086 2.1110 2.1308 2.1333 2.7898 2.7899 3.6990 3.7002 3.7879 3.7884 3.8445 3.8455 4.9382 4.9535 5.0176 5.0321 7.0553 7.0553 7.7680 7.7680 8.5527 8.5539 9.2415 9.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1996 ( 5156 PWs) bands (ev): -6.4751 -6.4748 -5.7418 -5.7414 -4.6869 -4.6859 -4.4942 -4.4927 -1.5639 -1.5494 -0.6828 -0.6731 0.8971 0.9146 1.2935 1.3403 1.9150 1.9760 2.6936 2.7346 2.8738 2.9236 3.4235 3.4627 3.5448 3.5740 3.8924 3.9565 4.6026 4.6843 5.3644 5.4217 7.8757 7.9178 8.2126 8.2404 8.6327 8.6956 9.0130 9.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3991 ( 5176 PWs) bands (ev): -6.0646 -6.0639 -5.5529 -5.5521 -5.2443 -5.2426 -4.8697 -4.8691 -1.0181 -0.9888 -0.5930 -0.5874 0.1865 0.2066 1.4280 1.4883 1.9030 1.9116 2.2109 2.2429 2.8928 2.9374 3.2912 3.3351 3.5695 3.5915 4.3504 4.3773 5.0124 5.0646 5.6599 5.6633 7.9526 7.9555 8.8198 8.8558 8.9511 8.9974 9.4444 9.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5155 PWs) bands (ev): -6.9354 -6.9353 -4.9709 -4.9694 -4.7737 -4.7716 -4.4024 -4.4009 -1.7087 -1.6930 -1.2751 -1.2670 0.9188 0.9206 1.5873 1.6393 2.2563 2.2964 2.5203 2.5808 3.0732 3.0829 3.5861 3.5896 3.8005 3.8226 4.2163 4.2385 5.0973 5.1737 5.9911 5.9966 7.0692 7.0721 7.3607 7.3954 7.7750 7.8061 8.2442 8.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1996 ( 5156 PWs) bands (ev): -6.7825 -6.7825 -4.9302 -4.9284 -4.9267 -4.9257 -4.6278 -4.6278 -1.3683 -1.3632 -1.3630 -1.3484 0.7182 0.7184 1.8174 1.8201 1.8202 1.8621 2.8178 2.8182 2.9179 2.9181 3.5003 3.5015 3.9498 3.9654 3.9719 3.9751 5.6257 5.6258 5.7605 5.7651 7.1973 7.2105 7.2199 7.2204 7.5662 7.5663 8.5498 8.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3991 ( 5162 PWs) bands (ev): -6.3416 -6.3413 -5.6466 -5.6461 -4.8514 -4.8500 -4.6244 -4.6234 -1.5269 -1.5152 -0.8720 -0.8669 0.3853 0.3969 1.5820 1.6255 2.1120 2.1678 2.4022 2.4269 3.0143 3.0388 3.5763 3.6014 3.9601 3.9934 4.0398 4.0453 5.1033 5.1606 5.2856 5.2917 7.7123 7.7312 8.2218 8.2314 8.3176 8.3432 9.2181 9.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5158 PWs) bands (ev): -6.4745 -6.4742 -5.7414 -5.7410 -4.6832 -4.6822 -4.4962 -4.4947 -1.5667 -1.5521 -0.6860 -0.6761 0.8940 0.9115 1.2889 1.3359 1.9137 1.9752 2.6935 2.7349 2.8715 2.9222 3.4221 3.4663 3.5505 3.5767 3.8942 3.9581 4.5962 4.6787 5.3747 5.4333 7.8784 7.9206 8.2188 8.2471 8.6367 8.7001 9.0187 9.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1996 ( 5162 PWs) bands (ev): -6.3387 -6.3384 -5.6451 -5.6445 -4.8522 -4.8509 -4.6272 -4.6262 -1.5289 -1.5171 -0.8706 -0.8654 0.3808 0.3920 1.5786 1.6221 2.1115 2.1680 2.4010 2.4255 3.0108 3.0351 3.5766 3.6019 3.9652 3.9959 4.0347 4.0435 5.1082 5.1658 5.2731 5.2825 7.7089 7.7279 8.2306 8.2398 8.3257 8.3508 9.2190 9.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3991 ( 5149 PWs) bands (ev): -5.9595 -5.9591 -5.4970 -5.4963 -5.2634 -5.2621 -4.8577 -4.8574 -1.3407 -1.3258 -1.0400 -1.0352 -0.4079 -0.4006 1.7086 1.7179 2.1568 2.1900 2.5320 2.5397 3.3262 3.3407 3.6490 3.6684 4.3603 4.3639 4.4398 4.4641 5.1797 5.2270 5.6419 5.6499 7.8374 7.8402 8.1662 8.1989 8.3741 8.4260 9.3301 9.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5171 PWs) bands (ev): -6.0620 -6.0614 -5.5526 -5.5518 -5.2394 -5.2378 -4.8716 -4.8709 -1.0251 -0.9957 -0.5983 -0.5928 0.1779 0.1979 1.4225 1.4827 1.9038 1.9125 2.2053 2.2370 2.8860 2.9307 3.2769 3.3211 3.5726 3.5950 4.3640 4.3907 5.0260 5.0783 5.6780 5.6814 7.9642 7.9673 8.8253 8.8632 8.9645 9.0134 9.4558 9.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1996 ( 5143 PWs) bands (ev): -5.9576 -5.9572 -5.4975 -5.4967 -5.2598 -5.2586 -4.8590 -4.8587 -1.3449 -1.3300 -1.0412 -1.0364 -0.4130 -0.4058 1.7060 1.7154 2.1490 2.1824 2.5320 2.5399 3.3153 3.3299 3.6511 3.6709 4.3561 4.3595 4.4474 4.4723 5.1839 5.2320 5.6589 5.6665 7.8454 7.8487 8.1641 8.1966 8.3849 8.4372 9.3376 9.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3991 ( 5144 PWs) bands (ev): -5.6914 -5.6914 -5.4007 -5.3995 -5.3970 -5.3967 -4.8354 -4.8354 -1.5766 -1.5764 -1.5690 -1.5615 -1.1904 -1.1902 1.1137 1.1137 3.3731 3.3740 3.3825 3.4053 3.8738 3.8738 4.4122 4.4123 4.4672 4.4883 4.9896 4.9904 5.7040 5.7051 5.7573 5.7944 7.1357 7.1367 7.5285 7.6155 7.6165 7.6382 9.2485 9.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2050 ev ! total energy = -112.50076593 Ry Harris-Foulkes estimate = -112.50076593 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 18.75635864 Ry hartree contribution = 5.39310835 Ry xc contribution = -60.61121287 Ry ewald contribution = -76.03902006 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Si3As4.save init_run : 1.31s CPU 1.72s WALL ( 1 calls) electrons : 24.73s CPU 25.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.20s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 21.12s CPU 21.28s WALL ( 11 calls) sum_band : 3.31s CPU 3.36s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.22s CPU 0.23s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 414 calls) cegterg : 20.56s CPU 20.70s WALL ( 198 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.10s WALL ( 198 calls) addusdens : 0.10s CPU 0.10s WALL ( 11 calls) Called by *egterg: h_psi : 16.65s CPU 17.01s WALL ( 835 calls) s_psi : 0.42s CPU 0.46s WALL ( 835 calls) g_psi : 0.03s CPU 0.04s WALL ( 619 calls) cdiaghg : 2.87s CPU 2.85s WALL ( 799 calls) cegterg:over : 0.41s CPU 0.42s WALL ( 619 calls) cegterg:upda : 0.16s CPU 0.21s WALL ( 619 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 16.10s CPU 16.16s WALL ( 835 calls) h_psi:vnl : 0.54s CPU 0.83s WALL ( 835 calls) add_vuspsi : 0.29s CPU 0.33s WALL ( 835 calls) General routines calbec : 0.34s CPU 0.63s WALL ( 1033 calls) fft : 0.08s CPU 0.10s WALL ( 211 calls) fftw : 18.92s CPU 18.43s WALL ( 102632 calls) Parallel routines fft_scatter : 17.61s CPU 11.37s WALL ( 102843 calls) PWSCF : 27.58s CPU 31.37s WALL This run was terminated on: 15:22:55 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=